mirror of
https://github.com/triqs/dft_tools
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6641 lines
259 KiB
Plaintext
6641 lines
259 KiB
Plaintext
![]() |
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jul 9 2021 09:17:53) complex
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executed on LinuxIFC date 2022.01.06 15:25:54
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running on 32 total cores
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distrk: each k-point on 32 cores, 1 groups
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distr: one band on NCORES_PER_BAND= 1 cores, 32 groups
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--------------------------------------------------------------------------------------------------------
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INCAR:
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POTCAR: PAW_PBE Sr_sv 07Sep2000
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POTCAR: PAW_PBE V 08Apr2002
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POTCAR: PAW_PBE O 08Apr2002
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-----------------------------------------------------------------------------
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| W W AA RRRRR N N II N N GGGG !!! |
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| W W A A R R NN N II NN N G G !!! |
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| W W A A R R N N N II N N N G !!! |
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| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
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| WW WW A A R R N NN II N NN G G |
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| W W A A R R N N II N N GGGG !!! |
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| For optimal performance we recommend to set |
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| NCORE= 4 - approx SQRT( number of cores) |
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| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
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| This setting can greatly improve the performance of VASP for DFT. |
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| The default, NCORE=1 might be grossly inefficient |
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| on modern multi-core architectures or massively parallel machines. |
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| Do your own testing !!!! |
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| Unfortunately you need to use the default for GW and RPA calculations. |
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| (for HF NCORE is supported but not extensively tested yet) |
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-----------------------------------------------------------------------------
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POTCAR: PAW_PBE Sr_sv 07Sep2000
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VRHFIN =Sr: 4s4p5s
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LEXCH = PE
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EATOM = 843.0319 eV, 61.9611 Ry
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TITEL = PAW_PBE Sr_sv 07Sep2000
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 2.200 partial core radius
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POMASS = 87.620; ZVAL = 10.000 mass and valenz
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RCORE = 2.500 outmost cutoff radius
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RWIGS = 4.040; RWIGS = 2.138 wigner-seitz radius (au A)
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ENMAX = 229.353; ENMIN = 172.014 eV
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RCLOC = 2.201 cutoff for local pot
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 366.804
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DEXC = 0.000
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RMAX = 2.547 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.562 radius for radial grids
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RDEPT = 2.128 core radius for aug-charge
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Atomic configuration
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10 entries
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n l j E occ.
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1 0 0.50 -15934.8930 2.0000
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2 0 0.50 -2157.6250 2.0000
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2 1 1.50 -1917.0034 6.0000
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3 0 0.50 -333.7288 2.0000
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3 1 1.50 -256.0992 6.0000
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3 2 2.50 -127.9971 10.0000
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4 0 0.50 -40.8953 2.0000
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5 0 0.50 -3.5257 1.9990
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4 1 1.50 -22.8179 6.0000
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4 2 1.50 -1.2815 0.0010
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Description
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l E TYP RCUT TYP RCUT
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0 -40.8953213 23 2.480
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0 -3.5257161 23 2.480
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1 -22.8178632 23 2.500
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1 -24.1784458 23 2.500
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2 -1.2814598 23 2.500
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2 0.2279365 23 2.500
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 6
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number of lm-projection operators is LMMAX = 18
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POTCAR: PAW_PBE V 08Apr2002
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VRHFIN =V: p6 d4 s1
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LEXCH = PE
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EATOM = 170.8679 eV, 12.5584 Ry
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TITEL = PAW_PBE V 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 2.000 partial core radius
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POMASS = 50.941; ZVAL = 5.000 mass and valenz
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RCORE = 2.700 outmost cutoff radius
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RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A)
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ENMAX = 192.543; ENMIN = 144.408 eV
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RCLOC = 1.779 cutoff for local pot
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 358.662
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DEXC = 0.000
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RMAX = 2.768 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.762 radius for radial grids
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RDEPT = 2.240 core radius for aug-charge
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Atomic configuration
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9 entries
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n l j E occ.
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1 0 0.50 -5360.7193 2.0000
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2 0 0.50 -598.4546 2.0000
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2 1 1.50 -499.0155 6.0000
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3 0 0.50 -66.5711 2.0000
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3 1 1.50 -40.5282 6.0000
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3 2 2.50 -2.4291 4.0000
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4 0 0.50 -3.8743 1.0000
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4 1 0.50 -2.7212 0.0000
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4 3 2.50 -1.3606 0.0000
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Description
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l E TYP RCUT TYP RCUT
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2 -2.4290901 23 2.700
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2 -3.7896727 23 2.700
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0 -3.8742752 23 2.700
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0 27.2116520 23 2.700
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1 -2.7211652 23 2.700
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1 27.2116520 23 2.700
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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atomic valenz-charges read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 2 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 6
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number of lm-projection operators is LMMAX = 18
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POTCAR: PAW_PBE O 08Apr2002
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VRHFIN =O: s2p4
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LEXCH = PE
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EATOM = 432.3788 eV, 31.7789 Ry
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TITEL = PAW_PBE O 08Apr2002
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = 1.200 partial core radius
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POMASS = 16.000; ZVAL = 6.000 mass and valenz
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RCORE = 1.520 outmost cutoff radius
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RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 605.392
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DEXC = 0.000
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RMAX = 1.553 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.550 radius for radial grids
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RDEPT = 1.329 core radius for aug-charge
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Atomic configuration
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4 entries
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n l j E occ.
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1 0 0.50 -514.6923 2.0000
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2 0 0.50 -23.9615 2.0000
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2 1 0.50 -9.0305 4.0000
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3 2 1.50 -9.5241 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -23.9615318 23 1.200
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0 -9.5240782 23 1.200
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1 -9.0304911 23 1.520
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1 8.1634956 23 1.520
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2 -9.5240782 7 1.500
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local pseudopotential read in
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partial core-charges read in
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partial kinetic energy density read in
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kinetic energy density of atom read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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PAW_PBE Sr_sv 07Sep2000 :
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energy of atom 1 EATOM= -843.0319
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kinetic energy error for atom= 0.0032 (will be added to EATOM!!)
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PAW_PBE V 08Apr2002 :
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energy of atom 2 EATOM= -170.8679
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kinetic energy error for atom= 0.0010 (will be added to EATOM!!)
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PAW_PBE O 08Apr2002 :
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energy of atom 3 EATOM= -432.3788
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kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
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POSCAR: SrVO3
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positions in direct lattice
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No initial velocities read in
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exchange correlation table for LEXCH = 8
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RHO(1)= 0.500 N(1) = 2000
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RHO(2)= 100.500 N(2) = 4000
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--------------------------------------------------------------------------------------------------------
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ion position nearest neighbor table
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1 0.000 0.000 0.000- 3 2.69 3 2.69 3 2.69 3 2.69 5 2.73 5 2.73 5 2.73 5 2.73
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4 2.76 4 2.76 4 2.76 4 2.76 2 3.34 2 3.34 2 3.34 2 3.34
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2 0.500 0.500 0.500- 4 1.89 4 1.89 5 1.92 5 1.92 3 1.98 3 1.98 1 3.34 1 3.34
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1 3.34 1 3.34 1 3.34 1 3.34 1 3.34 1 3.34
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3 0.500 0.500 0.000- 2 1.98 2 1.98 1 2.69 1 2.69 1 2.69 1 2.69
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4 0.000 0.500 0.500- 2 1.89 2 1.89 1 2.76 1 2.76 1 2.76 1 2.76
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5 0.500 0.000 0.500- 2 1.92 2 1.92 1 2.73 1 2.73 1 2.73 1 2.73
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LATTYP: Found a simple orthorhombic cell.
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ALAT = 3.7700000000
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B/A-ratio = 1.0191220159
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C/A-ratio = 1.0503978780
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Lattice vectors:
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A1 = ( 3.7700000000, 0.0000000000, 0.0000000000)
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A2 = ( 0.0000000000, 3.8420900000, 0.0000000000)
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A3 = ( 0.0000000000, 0.0000000000, 3.9600000000)
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Analysis of symmetry for initial positions (statically):
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=====================================================================
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Subroutine PRICEL returns:
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Original cell was already a primitive cell.
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Routine SETGRP: Setting up the symmetry group for a
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simple orthorhombic supercell.
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Subroutine GETGRP returns: Found 8 space group operations
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(whereof 8 operations were pure point group operations)
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out of a pool of 8 trial point group operations.
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The static configuration has the point symmetry D_2h.
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Analysis of symmetry for dynamics (positions and initial velocities):
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=====================================================================
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Subroutine PRICEL returns:
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Original cell was already a primitive cell.
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Routine SETGRP: Setting up the symmetry group for a
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simple orthorhombic supercell.
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Subroutine GETGRP returns: Found 8 space group operations
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(whereof 8 operations were pure point group operations)
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out of a pool of 8 trial point group operations.
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The dynamic configuration has the point symmetry D_2h.
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Subroutine INISYM returns: Found 8 space group operations
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(whereof 8 operations are pure point group operations),
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and found 1 'primitive' translations
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KPOINTS: Automatic Mesh
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Automatic generation of k-mesh.
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Space group operators:
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irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
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1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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2 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
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4 -1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
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5 1.000000 179.999999 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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6 -1.000000 179.999999 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
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7 1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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8 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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Subroutine IBZKPT returns following result:
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===========================================
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Found 125 irreducible k-points:
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Following reciprocal coordinates:
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Coordinates Weight
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0.000000 0.000000 0.000000 1.000000
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0.111111 0.000000 0.000000 2.000000
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0.222222 0.000000 0.000000 2.000000
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0.333333 0.000000 0.000000 2.000000
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0.444444 0.000000 0.000000 2.000000
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0.000000 0.111111 0.000000 2.000000
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0.111111 0.111111 0.000000 4.000000
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0.222222 0.111111 0.000000 4.000000
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0.333333 0.111111 0.000000 4.000000
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0.444444 0.111111 0.000000 4.000000
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0.000000 0.222222 0.000000 2.000000
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0.111111 0.222222 0.000000 4.000000
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0.222222 0.222222 0.000000 4.000000
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0.333333 0.222222 0.000000 4.000000
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0.444444 0.222222 0.000000 4.000000
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0.000000 0.333333 0.000000 2.000000
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0.111111 0.333333 0.000000 4.000000
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0.222222 0.333333 0.000000 4.000000
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0.333333 0.333333 0.000000 4.000000
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0.444444 0.333333 0.000000 4.000000
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0.000000 0.444444 0.000000 2.000000
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0.111111 0.444444 0.000000 4.000000
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0.222222 0.444444 0.000000 4.000000
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0.333333 0.444444 0.000000 4.000000
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0.444444 0.444444 0.000000 4.000000
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0.000000 0.000000 0.111111 2.000000
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0.111111 0.000000 0.111111 4.000000
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0.222222 0.000000 0.111111 4.000000
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0.333333 0.000000 0.111111 4.000000
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0.444444 0.000000 0.111111 4.000000
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0.000000 0.111111 0.111111 4.000000
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0.111111 0.111111 0.111111 8.000000
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0.222222 0.111111 0.111111 8.000000
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0.333333 0.111111 0.111111 8.000000
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0.444444 0.111111 0.111111 8.000000
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0.000000 0.222222 0.111111 4.000000
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0.111111 0.222222 0.111111 8.000000
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0.222222 0.222222 0.111111 8.000000
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0.333333 0.222222 0.111111 8.000000
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0.444444 0.222222 0.111111 8.000000
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0.000000 0.333333 0.111111 4.000000
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0.111111 0.333333 0.111111 8.000000
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0.222222 0.333333 0.111111 8.000000
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0.333333 0.333333 0.111111 8.000000
|
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0.444444 0.333333 0.111111 8.000000
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0.000000 0.444444 0.111111 4.000000
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|
0.111111 0.444444 0.111111 8.000000
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0.222222 0.444444 0.111111 8.000000
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0.333333 0.444444 0.111111 8.000000
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|
0.444444 0.444444 0.111111 8.000000
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0.000000 0.000000 0.222222 2.000000
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0.111111 0.000000 0.222222 4.000000
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||
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0.222222 0.000000 0.222222 4.000000
|
||
|
0.333333 0.000000 0.222222 4.000000
|
||
|
0.444444 0.000000 0.222222 4.000000
|
||
|
0.000000 0.111111 0.222222 4.000000
|
||
|
0.111111 0.111111 0.222222 8.000000
|
||
|
0.222222 0.111111 0.222222 8.000000
|
||
|
0.333333 0.111111 0.222222 8.000000
|
||
|
0.444444 0.111111 0.222222 8.000000
|
||
|
0.000000 0.222222 0.222222 4.000000
|
||
|
0.111111 0.222222 0.222222 8.000000
|
||
|
0.222222 0.222222 0.222222 8.000000
|
||
|
0.333333 0.222222 0.222222 8.000000
|
||
|
0.444444 0.222222 0.222222 8.000000
|
||
|
0.000000 0.333333 0.222222 4.000000
|
||
|
0.111111 0.333333 0.222222 8.000000
|
||
|
0.222222 0.333333 0.222222 8.000000
|
||
|
0.333333 0.333333 0.222222 8.000000
|
||
|
0.444444 0.333333 0.222222 8.000000
|
||
|
0.000000 0.444444 0.222222 4.000000
|
||
|
0.111111 0.444444 0.222222 8.000000
|
||
|
0.222222 0.444444 0.222222 8.000000
|
||
|
0.333333 0.444444 0.222222 8.000000
|
||
|
0.444444 0.444444 0.222222 8.000000
|
||
|
0.000000 0.000000 0.333333 2.000000
|
||
|
0.111111 0.000000 0.333333 4.000000
|
||
|
0.222222 0.000000 0.333333 4.000000
|
||
|
0.333333 0.000000 0.333333 4.000000
|
||
|
0.444444 0.000000 0.333333 4.000000
|
||
|
0.000000 0.111111 0.333333 4.000000
|
||
|
0.111111 0.111111 0.333333 8.000000
|
||
|
0.222222 0.111111 0.333333 8.000000
|
||
|
0.333333 0.111111 0.333333 8.000000
|
||
|
0.444444 0.111111 0.333333 8.000000
|
||
|
0.000000 0.222222 0.333333 4.000000
|
||
|
0.111111 0.222222 0.333333 8.000000
|
||
|
0.222222 0.222222 0.333333 8.000000
|
||
|
0.333333 0.222222 0.333333 8.000000
|
||
|
0.444444 0.222222 0.333333 8.000000
|
||
|
0.000000 0.333333 0.333333 4.000000
|
||
|
0.111111 0.333333 0.333333 8.000000
|
||
|
0.222222 0.333333 0.333333 8.000000
|
||
|
0.333333 0.333333 0.333333 8.000000
|
||
|
0.444444 0.333333 0.333333 8.000000
|
||
|
0.000000 0.444444 0.333333 4.000000
|
||
|
0.111111 0.444444 0.333333 8.000000
|
||
|
0.222222 0.444444 0.333333 8.000000
|
||
|
0.333333 0.444444 0.333333 8.000000
|
||
|
0.444444 0.444444 0.333333 8.000000
|
||
|
0.000000 0.000000 0.444444 2.000000
|
||
|
0.111111 0.000000 0.444444 4.000000
|
||
|
0.222222 0.000000 0.444444 4.000000
|
||
|
0.333333 0.000000 0.444444 4.000000
|
||
|
0.444444 0.000000 0.444444 4.000000
|
||
|
0.000000 0.111111 0.444444 4.000000
|
||
|
0.111111 0.111111 0.444444 8.000000
|
||
|
0.222222 0.111111 0.444444 8.000000
|
||
|
0.333333 0.111111 0.444444 8.000000
|
||
|
0.444444 0.111111 0.444444 8.000000
|
||
|
0.000000 0.222222 0.444444 4.000000
|
||
|
0.111111 0.222222 0.444444 8.000000
|
||
|
0.222222 0.222222 0.444444 8.000000
|
||
|
0.333333 0.222222 0.444444 8.000000
|
||
|
0.444444 0.222222 0.444444 8.000000
|
||
|
0.000000 0.333333 0.444444 4.000000
|
||
|
0.111111 0.333333 0.444444 8.000000
|
||
|
0.222222 0.333333 0.444444 8.000000
|
||
|
0.333333 0.333333 0.444444 8.000000
|
||
|
0.444444 0.333333 0.444444 8.000000
|
||
|
0.000000 0.444444 0.444444 4.000000
|
||
|
0.111111 0.444444 0.444444 8.000000
|
||
|
0.222222 0.444444 0.444444 8.000000
|
||
|
0.333333 0.444444 0.444444 8.000000
|
||
|
0.444444 0.444444 0.444444 8.000000
|
||
|
|
||
|
Following cartesian coordinates:
|
||
|
Coordinates Weight
|
||
|
0.000000 0.000000 0.000000 1.000000
|
||
|
0.029472 0.000000 0.000000 2.000000
|
||
|
0.058945 0.000000 0.000000 2.000000
|
||
|
0.088417 0.000000 0.000000 2.000000
|
||
|
0.117890 0.000000 0.000000 2.000000
|
||
|
0.000000 0.028919 0.000000 2.000000
|
||
|
0.029472 0.028919 0.000000 4.000000
|
||
|
0.058945 0.028919 0.000000 4.000000
|
||
|
0.088417 0.028919 0.000000 4.000000
|
||
|
0.117890 0.028919 0.000000 4.000000
|
||
|
0.000000 0.057839 0.000000 2.000000
|
||
|
0.029472 0.057839 0.000000 4.000000
|
||
|
0.058945 0.057839 0.000000 4.000000
|
||
|
0.088417 0.057839 0.000000 4.000000
|
||
|
0.117890 0.057839 0.000000 4.000000
|
||
|
0.000000 0.086758 0.000000 2.000000
|
||
|
0.029472 0.086758 0.000000 4.000000
|
||
|
0.058945 0.086758 0.000000 4.000000
|
||
|
0.088417 0.086758 0.000000 4.000000
|
||
|
0.117890 0.086758 0.000000 4.000000
|
||
|
0.000000 0.115678 0.000000 2.000000
|
||
|
0.029472 0.115678 0.000000 4.000000
|
||
|
0.058945 0.115678 0.000000 4.000000
|
||
|
0.088417 0.115678 0.000000 4.000000
|
||
|
0.117890 0.115678 0.000000 4.000000
|
||
|
0.000000 0.000000 0.028058 2.000000
|
||
|
0.029472 0.000000 0.028058 4.000000
|
||
|
0.058945 0.000000 0.028058 4.000000
|
||
|
0.088417 0.000000 0.028058 4.000000
|
||
|
0.117890 0.000000 0.028058 4.000000
|
||
|
0.000000 0.028919 0.028058 4.000000
|
||
|
0.029472 0.028919 0.028058 8.000000
|
||
|
0.058945 0.028919 0.028058 8.000000
|
||
|
0.088417 0.028919 0.028058 8.000000
|
||
|
0.117890 0.028919 0.028058 8.000000
|
||
|
0.000000 0.057839 0.028058 4.000000
|
||
|
0.029472 0.057839 0.028058 8.000000
|
||
|
0.058945 0.057839 0.028058 8.000000
|
||
|
0.088417 0.057839 0.028058 8.000000
|
||
|
0.117890 0.057839 0.028058 8.000000
|
||
|
0.000000 0.086758 0.028058 4.000000
|
||
|
0.029472 0.086758 0.028058 8.000000
|
||
|
0.058945 0.086758 0.028058 8.000000
|
||
|
0.088417 0.086758 0.028058 8.000000
|
||
|
0.117890 0.086758 0.028058 8.000000
|
||
|
0.000000 0.115678 0.028058 4.000000
|
||
|
0.029472 0.115678 0.028058 8.000000
|
||
|
0.058945 0.115678 0.028058 8.000000
|
||
|
0.088417 0.115678 0.028058 8.000000
|
||
|
0.117890 0.115678 0.028058 8.000000
|
||
|
0.000000 0.000000 0.056117 2.000000
|
||
|
0.029472 0.000000 0.056117 4.000000
|
||
|
0.058945 0.000000 0.056117 4.000000
|
||
|
0.088417 0.000000 0.056117 4.000000
|
||
|
0.117890 0.000000 0.056117 4.000000
|
||
|
0.000000 0.028919 0.056117 4.000000
|
||
|
0.029472 0.028919 0.056117 8.000000
|
||
|
0.058945 0.028919 0.056117 8.000000
|
||
|
0.088417 0.028919 0.056117 8.000000
|
||
|
0.117890 0.028919 0.056117 8.000000
|
||
|
0.000000 0.057839 0.056117 4.000000
|
||
|
0.029472 0.057839 0.056117 8.000000
|
||
|
0.058945 0.057839 0.056117 8.000000
|
||
|
0.088417 0.057839 0.056117 8.000000
|
||
|
0.117890 0.057839 0.056117 8.000000
|
||
|
0.000000 0.086758 0.056117 4.000000
|
||
|
0.029472 0.086758 0.056117 8.000000
|
||
|
0.058945 0.086758 0.056117 8.000000
|
||
|
0.088417 0.086758 0.056117 8.000000
|
||
|
0.117890 0.086758 0.056117 8.000000
|
||
|
0.000000 0.115678 0.056117 4.000000
|
||
|
0.029472 0.115678 0.056117 8.000000
|
||
|
0.058945 0.115678 0.056117 8.000000
|
||
|
0.088417 0.115678 0.056117 8.000000
|
||
|
0.117890 0.115678 0.056117 8.000000
|
||
|
0.000000 0.000000 0.084175 2.000000
|
||
|
0.029472 0.000000 0.084175 4.000000
|
||
|
0.058945 0.000000 0.084175 4.000000
|
||
|
0.088417 0.000000 0.084175 4.000000
|
||
|
0.117890 0.000000 0.084175 4.000000
|
||
|
0.000000 0.028919 0.084175 4.000000
|
||
|
0.029472 0.028919 0.084175 8.000000
|
||
|
0.058945 0.028919 0.084175 8.000000
|
||
|
0.088417 0.028919 0.084175 8.000000
|
||
|
0.117890 0.028919 0.084175 8.000000
|
||
|
0.000000 0.057839 0.084175 4.000000
|
||
|
0.029472 0.057839 0.084175 8.000000
|
||
|
0.058945 0.057839 0.084175 8.000000
|
||
|
0.088417 0.057839 0.084175 8.000000
|
||
|
0.117890 0.057839 0.084175 8.000000
|
||
|
0.000000 0.086758 0.084175 4.000000
|
||
|
0.029472 0.086758 0.084175 8.000000
|
||
|
0.058945 0.086758 0.084175 8.000000
|
||
|
0.088417 0.086758 0.084175 8.000000
|
||
|
0.117890 0.086758 0.084175 8.000000
|
||
|
0.000000 0.115678 0.084175 4.000000
|
||
|
0.029472 0.115678 0.084175 8.000000
|
||
|
0.058945 0.115678 0.084175 8.000000
|
||
|
0.088417 0.115678 0.084175 8.000000
|
||
|
0.117890 0.115678 0.084175 8.000000
|
||
|
0.000000 0.000000 0.112233 2.000000
|
||
|
0.029472 0.000000 0.112233 4.000000
|
||
|
0.058945 0.000000 0.112233 4.000000
|
||
|
0.088417 0.000000 0.112233 4.000000
|
||
|
0.117890 0.000000 0.112233 4.000000
|
||
|
0.000000 0.028919 0.112233 4.000000
|
||
|
0.029472 0.028919 0.112233 8.000000
|
||
|
0.058945 0.028919 0.112233 8.000000
|
||
|
0.088417 0.028919 0.112233 8.000000
|
||
|
0.117890 0.028919 0.112233 8.000000
|
||
|
0.000000 0.057839 0.112233 4.000000
|
||
|
0.029472 0.057839 0.112233 8.000000
|
||
|
0.058945 0.057839 0.112233 8.000000
|
||
|
0.088417 0.057839 0.112233 8.000000
|
||
|
0.117890 0.057839 0.112233 8.000000
|
||
|
0.000000 0.086758 0.112233 4.000000
|
||
|
0.029472 0.086758 0.112233 8.000000
|
||
|
0.058945 0.086758 0.112233 8.000000
|
||
|
0.088417 0.086758 0.112233 8.000000
|
||
|
0.117890 0.086758 0.112233 8.000000
|
||
|
0.000000 0.115678 0.112233 4.000000
|
||
|
0.029472 0.115678 0.112233 8.000000
|
||
|
0.058945 0.115678 0.112233 8.000000
|
||
|
0.088417 0.115678 0.112233 8.000000
|
||
|
0.117890 0.115678 0.112233 8.000000
|
||
|
|
||
|
TETIRR: Found 2149 inequivalent tetrahedra from 4374
|
||
|
|
||
|
Subroutine IBZKPT_HF returns following result:
|
||
|
==============================================
|
||
|
|
||
|
Found 729 k-points in 1st BZ
|
||
|
the following 729 k-points will be used (e.g. in the exchange kernel)
|
||
|
Following reciprocal coordinates: # in IRBZ
|
||
|
0.000000 0.000000 0.000000 0.00137174 1 t-inv F
|
||
|
0.111111 0.000000 0.000000 0.00137174 2 t-inv F
|
||
|
0.222222 0.000000 0.000000 0.00137174 3 t-inv F
|
||
|
0.333333 0.000000 0.000000 0.00137174 4 t-inv F
|
||
|
0.444444 0.000000 0.000000 0.00137174 5 t-inv F
|
||
|
0.000000 0.111111 0.000000 0.00137174 6 t-inv F
|
||
|
0.111111 0.111111 0.000000 0.00137174 7 t-inv F
|
||
|
0.222222 0.111111 0.000000 0.00137174 8 t-inv F
|
||
|
0.333333 0.111111 0.000000 0.00137174 9 t-inv F
|
||
|
0.444444 0.111111 0.000000 0.00137174 10 t-inv F
|
||
|
0.000000 0.222222 0.000000 0.00137174 11 t-inv F
|
||
|
0.111111 0.222222 0.000000 0.00137174 12 t-inv F
|
||
|
0.222222 0.222222 0.000000 0.00137174 13 t-inv F
|
||
|
0.333333 0.222222 0.000000 0.00137174 14 t-inv F
|
||
|
0.444444 0.222222 0.000000 0.00137174 15 t-inv F
|
||
|
0.000000 0.333333 0.000000 0.00137174 16 t-inv F
|
||
|
0.111111 0.333333 0.000000 0.00137174 17 t-inv F
|
||
|
0.222222 0.333333 0.000000 0.00137174 18 t-inv F
|
||
|
0.333333 0.333333 0.000000 0.00137174 19 t-inv F
|
||
|
0.444444 0.333333 0.000000 0.00137174 20 t-inv F
|
||
|
0.000000 0.444444 0.000000 0.00137174 21 t-inv F
|
||
|
0.111111 0.444444 0.000000 0.00137174 22 t-inv F
|
||
|
0.222222 0.444444 0.000000 0.00137174 23 t-inv F
|
||
|
0.333333 0.444444 0.000000 0.00137174 24 t-inv F
|
||
|
0.444444 0.444444 0.000000 0.00137174 25 t-inv F
|
||
|
0.000000 0.000000 0.111111 0.00137174 26 t-inv F
|
||
|
0.111111 0.000000 0.111111 0.00137174 27 t-inv F
|
||
|
0.222222 0.000000 0.111111 0.00137174 28 t-inv F
|
||
|
0.333333 0.000000 0.111111 0.00137174 29 t-inv F
|
||
|
0.444444 0.000000 0.111111 0.00137174 30 t-inv F
|
||
|
0.000000 0.111111 0.111111 0.00137174 31 t-inv F
|
||
|
0.111111 0.111111 0.111111 0.00137174 32 t-inv F
|
||
|
0.222222 0.111111 0.111111 0.00137174 33 t-inv F
|
||
|
0.333333 0.111111 0.111111 0.00137174 34 t-inv F
|
||
|
0.444444 0.111111 0.111111 0.00137174 35 t-inv F
|
||
|
0.000000 0.222222 0.111111 0.00137174 36 t-inv F
|
||
|
0.111111 0.222222 0.111111 0.00137174 37 t-inv F
|
||
|
0.222222 0.222222 0.111111 0.00137174 38 t-inv F
|
||
|
0.333333 0.222222 0.111111 0.00137174 39 t-inv F
|
||
|
0.444444 0.222222 0.111111 0.00137174 40 t-inv F
|
||
|
0.000000 0.333333 0.111111 0.00137174 41 t-inv F
|
||
|
0.111111 0.333333 0.111111 0.00137174 42 t-inv F
|
||
|
0.222222 0.333333 0.111111 0.00137174 43 t-inv F
|
||
|
0.333333 0.333333 0.111111 0.00137174 44 t-inv F
|
||
|
0.444444 0.333333 0.111111 0.00137174 45 t-inv F
|
||
|
0.000000 0.444444 0.111111 0.00137174 46 t-inv F
|
||
|
0.111111 0.444444 0.111111 0.00137174 47 t-inv F
|
||
|
0.222222 0.444444 0.111111 0.00137174 48 t-inv F
|
||
|
0.333333 0.444444 0.111111 0.00137174 49 t-inv F
|
||
|
0.444444 0.444444 0.111111 0.00137174 50 t-inv F
|
||
|
0.000000 0.000000 0.222222 0.00137174 51 t-inv F
|
||
|
0.111111 0.000000 0.222222 0.00137174 52 t-inv F
|
||
|
0.222222 0.000000 0.222222 0.00137174 53 t-inv F
|
||
|
0.333333 0.000000 0.222222 0.00137174 54 t-inv F
|
||
|
0.444444 0.000000 0.222222 0.00137174 55 t-inv F
|
||
|
0.000000 0.111111 0.222222 0.00137174 56 t-inv F
|
||
|
0.111111 0.111111 0.222222 0.00137174 57 t-inv F
|
||
|
0.222222 0.111111 0.222222 0.00137174 58 t-inv F
|
||
|
0.333333 0.111111 0.222222 0.00137174 59 t-inv F
|
||
|
0.444444 0.111111 0.222222 0.00137174 60 t-inv F
|
||
|
0.000000 0.222222 0.222222 0.00137174 61 t-inv F
|
||
|
0.111111 0.222222 0.222222 0.00137174 62 t-inv F
|
||
|
0.222222 0.222222 0.222222 0.00137174 63 t-inv F
|
||
|
0.333333 0.222222 0.222222 0.00137174 64 t-inv F
|
||
|
0.444444 0.222222 0.222222 0.00137174 65 t-inv F
|
||
|
0.000000 0.333333 0.222222 0.00137174 66 t-inv F
|
||
|
0.111111 0.333333 0.222222 0.00137174 67 t-inv F
|
||
|
0.222222 0.333333 0.222222 0.00137174 68 t-inv F
|
||
|
0.333333 0.333333 0.222222 0.00137174 69 t-inv F
|
||
|
0.444444 0.333333 0.222222 0.00137174 70 t-inv F
|
||
|
0.000000 0.444444 0.222222 0.00137174 71 t-inv F
|
||
|
0.111111 0.444444 0.222222 0.00137174 72 t-inv F
|
||
|
0.222222 0.444444 0.222222 0.00137174 73 t-inv F
|
||
|
0.333333 0.444444 0.222222 0.00137174 74 t-inv F
|
||
|
0.444444 0.444444 0.222222 0.00137174 75 t-inv F
|
||
|
0.000000 0.000000 0.333333 0.00137174 76 t-inv F
|
||
|
0.111111 0.000000 0.333333 0.00137174 77 t-inv F
|
||
|
0.222222 0.000000 0.333333 0.00137174 78 t-inv F
|
||
|
0.333333 0.000000 0.333333 0.00137174 79 t-inv F
|
||
|
0.444444 0.000000 0.333333 0.00137174 80 t-inv F
|
||
|
0.000000 0.111111 0.333333 0.00137174 81 t-inv F
|
||
|
0.111111 0.111111 0.333333 0.00137174 82 t-inv F
|
||
|
0.222222 0.111111 0.333333 0.00137174 83 t-inv F
|
||
|
0.333333 0.111111 0.333333 0.00137174 84 t-inv F
|
||
|
0.444444 0.111111 0.333333 0.00137174 85 t-inv F
|
||
|
0.000000 0.222222 0.333333 0.00137174 86 t-inv F
|
||
|
0.111111 0.222222 0.333333 0.00137174 87 t-inv F
|
||
|
0.222222 0.222222 0.333333 0.00137174 88 t-inv F
|
||
|
0.333333 0.222222 0.333333 0.00137174 89 t-inv F
|
||
|
0.444444 0.222222 0.333333 0.00137174 90 t-inv F
|
||
|
0.000000 0.333333 0.333333 0.00137174 91 t-inv F
|
||
|
0.111111 0.333333 0.333333 0.00137174 92 t-inv F
|
||
|
0.222222 0.333333 0.333333 0.00137174 93 t-inv F
|
||
|
0.333333 0.333333 0.333333 0.00137174 94 t-inv F
|
||
|
0.444444 0.333333 0.333333 0.00137174 95 t-inv F
|
||
|
0.000000 0.444444 0.333333 0.00137174 96 t-inv F
|
||
|
0.111111 0.444444 0.333333 0.00137174 97 t-inv F
|
||
|
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|
||
|
0.333333 0.444444 0.333333 0.00137174 99 t-inv F
|
||
|
0.444444 0.444444 0.333333 0.00137174 100 t-inv F
|
||
|
0.000000 0.000000 0.444444 0.00137174 101 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
0.444444 0.000000 0.444444 0.00137174 105 t-inv F
|
||
|
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|
||
|
0.111111 0.111111 0.444444 0.00137174 107 t-inv F
|
||
|
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|
||
|
0.333333 0.111111 0.444444 0.00137174 109 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.111111 -0.000000 -0.000000 0.00137174 2 t-inv F
|
||
|
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|
||
|
-0.333333 -0.000000 -0.000000 0.00137174 4 t-inv F
|
||
|
-0.444444 -0.000000 -0.000000 0.00137174 5 t-inv F
|
||
|
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|
||
|
-0.111111 -0.111111 -0.000000 0.00137174 7 t-inv F
|
||
|
-0.111111 0.111111 -0.000000 0.00137174 7 t-inv F
|
||
|
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|
||
|
-0.222222 -0.111111 -0.000000 0.00137174 8 t-inv F
|
||
|
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|
||
|
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|
||
|
-0.333333 -0.111111 -0.000000 0.00137174 9 t-inv F
|
||
|
-0.333333 0.111111 -0.000000 0.00137174 9 t-inv F
|
||
|
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|
||
|
-0.444444 -0.111111 -0.000000 0.00137174 10 t-inv F
|
||
|
-0.444444 0.111111 -0.000000 0.00137174 10 t-inv F
|
||
|
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|
||
|
-0.000000 -0.222222 -0.000000 0.00137174 11 t-inv F
|
||
|
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|
||
|
-0.111111 0.222222 -0.000000 0.00137174 12 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.111111 0.444444 -0.000000 0.00137174 22 t-inv F
|
||
|
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|
||
|
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|
||
|
-0.222222 0.444444 -0.000000 0.00137174 23 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.111111 -0.111111 -0.111111 0.00137174 32 t-inv F
|
||
|
-0.111111 -0.111111 0.111111 0.00137174 32 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.111111 0.111111 0.111111 0.00137174 32 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.111111 0.333333 0.111111 0.00137174 42 t-inv F
|
||
|
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|
||
|
-0.222222 -0.333333 0.111111 0.00137174 43 t-inv F
|
||
|
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|
||
|
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|
||
|
0.222222 -0.333333 0.111111 0.00137174 43 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.111111 0.444444 -0.111111 0.00137174 47 t-inv F
|
||
|
0.111111 -0.444444 0.111111 0.00137174 47 t-inv F
|
||
|
0.111111 -0.444444 -0.111111 0.00137174 47 t-inv F
|
||
|
-0.111111 0.444444 0.111111 0.00137174 47 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
0.222222 -0.444444 -0.111111 0.00137174 48 t-inv F
|
||
|
-0.222222 0.444444 0.111111 0.00137174 48 t-inv F
|
||
|
-0.333333 -0.444444 -0.111111 0.00137174 49 t-inv F
|
||
|
-0.333333 -0.444444 0.111111 0.00137174 49 t-inv F
|
||
|
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|
||
|
-0.333333 0.444444 -0.111111 0.00137174 49 t-inv F
|
||
|
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|
||
|
0.333333 -0.444444 -0.111111 0.00137174 49 t-inv F
|
||
|
-0.333333 0.444444 0.111111 0.00137174 49 t-inv F
|
||
|
-0.444444 -0.444444 -0.111111 0.00137174 50 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.444444 0.444444 0.111111 0.00137174 50 t-inv F
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
-0.222222 -0.000000 -0.222222 0.00137174 53 t-inv F
|
||
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||
|
-0.444444 0.333333 -0.333333 0.00137174 95 t-inv F
|
||
|
0.444444 -0.333333 0.333333 0.00137174 95 t-inv F
|
||
|
0.444444 -0.333333 -0.333333 0.00137174 95 t-inv F
|
||
|
-0.444444 0.333333 0.333333 0.00137174 95 t-inv F
|
||
|
-0.000000 -0.444444 -0.333333 0.00137174 96 t-inv F
|
||
|
-0.000000 -0.444444 0.333333 0.00137174 96 t-inv F
|
||
|
0.000000 0.444444 -0.333333 0.00137174 96 t-inv F
|
||
|
-0.111111 -0.444444 -0.333333 0.00137174 97 t-inv F
|
||
|
-0.111111 -0.444444 0.333333 0.00137174 97 t-inv F
|
||
|
0.111111 0.444444 -0.333333 0.00137174 97 t-inv F
|
||
|
-0.111111 0.444444 -0.333333 0.00137174 97 t-inv F
|
||
|
0.111111 -0.444444 0.333333 0.00137174 97 t-inv F
|
||
|
0.111111 -0.444444 -0.333333 0.00137174 97 t-inv F
|
||
|
-0.111111 0.444444 0.333333 0.00137174 97 t-inv F
|
||
|
-0.222222 -0.444444 -0.333333 0.00137174 98 t-inv F
|
||
|
-0.222222 -0.444444 0.333333 0.00137174 98 t-inv F
|
||
|
0.222222 0.444444 -0.333333 0.00137174 98 t-inv F
|
||
|
-0.222222 0.444444 -0.333333 0.00137174 98 t-inv F
|
||
|
0.222222 -0.444444 0.333333 0.00137174 98 t-inv F
|
||
|
0.222222 -0.444444 -0.333333 0.00137174 98 t-inv F
|
||
|
-0.222222 0.444444 0.333333 0.00137174 98 t-inv F
|
||
|
-0.333333 -0.444444 -0.333333 0.00137174 99 t-inv F
|
||
|
-0.333333 -0.444444 0.333333 0.00137174 99 t-inv F
|
||
|
0.333333 0.444444 -0.333333 0.00137174 99 t-inv F
|
||
|
-0.333333 0.444444 -0.333333 0.00137174 99 t-inv F
|
||
|
0.333333 -0.444444 0.333333 0.00137174 99 t-inv F
|
||
|
0.333333 -0.444444 -0.333333 0.00137174 99 t-inv F
|
||
|
-0.333333 0.444444 0.333333 0.00137174 99 t-inv F
|
||
|
-0.444444 -0.444444 -0.333333 0.00137174 100 t-inv F
|
||
|
-0.444444 -0.444444 0.333333 0.00137174 100 t-inv F
|
||
|
0.444444 0.444444 -0.333333 0.00137174 100 t-inv F
|
||
|
-0.444444 0.444444 -0.333333 0.00137174 100 t-inv F
|
||
|
0.444444 -0.444444 0.333333 0.00137174 100 t-inv F
|
||
|
0.444444 -0.444444 -0.333333 0.00137174 100 t-inv F
|
||
|
-0.444444 0.444444 0.333333 0.00137174 100 t-inv F
|
||
|
-0.000000 -0.000000 -0.444444 0.00137174 101 t-inv F
|
||
|
-0.111111 -0.000000 -0.444444 0.00137174 102 t-inv F
|
||
|
-0.111111 -0.000000 0.444444 0.00137174 102 t-inv F
|
||
|
0.111111 0.000000 -0.444444 0.00137174 102 t-inv F
|
||
|
-0.222222 -0.000000 -0.444444 0.00137174 103 t-inv F
|
||
|
-0.222222 -0.000000 0.444444 0.00137174 103 t-inv F
|
||
|
0.222222 0.000000 -0.444444 0.00137174 103 t-inv F
|
||
|
-0.333333 -0.000000 -0.444444 0.00137174 104 t-inv F
|
||
|
-0.333333 -0.000000 0.444444 0.00137174 104 t-inv F
|
||
|
0.333333 0.000000 -0.444444 0.00137174 104 t-inv F
|
||
|
-0.444444 -0.000000 -0.444444 0.00137174 105 t-inv F
|
||
|
-0.444444 -0.000000 0.444444 0.00137174 105 t-inv F
|
||
|
0.444444 0.000000 -0.444444 0.00137174 105 t-inv F
|
||
|
-0.000000 -0.111111 -0.444444 0.00137174 106 t-inv F
|
||
|
-0.000000 -0.111111 0.444444 0.00137174 106 t-inv F
|
||
|
0.000000 0.111111 -0.444444 0.00137174 106 t-inv F
|
||
|
-0.111111 -0.111111 -0.444444 0.00137174 107 t-inv F
|
||
|
-0.111111 -0.111111 0.444444 0.00137174 107 t-inv F
|
||
|
0.111111 0.111111 -0.444444 0.00137174 107 t-inv F
|
||
|
-0.111111 0.111111 -0.444444 0.00137174 107 t-inv F
|
||
|
0.111111 -0.111111 0.444444 0.00137174 107 t-inv F
|
||
|
0.111111 -0.111111 -0.444444 0.00137174 107 t-inv F
|
||
|
-0.111111 0.111111 0.444444 0.00137174 107 t-inv F
|
||
|
-0.222222 -0.111111 -0.444444 0.00137174 108 t-inv F
|
||
|
-0.222222 -0.111111 0.444444 0.00137174 108 t-inv F
|
||
|
0.222222 0.111111 -0.444444 0.00137174 108 t-inv F
|
||
|
-0.222222 0.111111 -0.444444 0.00137174 108 t-inv F
|
||
|
0.222222 -0.111111 0.444444 0.00137174 108 t-inv F
|
||
|
0.222222 -0.111111 -0.444444 0.00137174 108 t-inv F
|
||
|
-0.222222 0.111111 0.444444 0.00137174 108 t-inv F
|
||
|
-0.333333 -0.111111 -0.444444 0.00137174 109 t-inv F
|
||
|
-0.333333 -0.111111 0.444444 0.00137174 109 t-inv F
|
||
|
0.333333 0.111111 -0.444444 0.00137174 109 t-inv F
|
||
|
-0.333333 0.111111 -0.444444 0.00137174 109 t-inv F
|
||
|
0.333333 -0.111111 0.444444 0.00137174 109 t-inv F
|
||
|
0.333333 -0.111111 -0.444444 0.00137174 109 t-inv F
|
||
|
-0.333333 0.111111 0.444444 0.00137174 109 t-inv F
|
||
|
-0.444444 -0.111111 -0.444444 0.00137174 110 t-inv F
|
||
|
-0.444444 -0.111111 0.444444 0.00137174 110 t-inv F
|
||
|
0.444444 0.111111 -0.444444 0.00137174 110 t-inv F
|
||
|
-0.444444 0.111111 -0.444444 0.00137174 110 t-inv F
|
||
|
0.444444 -0.111111 0.444444 0.00137174 110 t-inv F
|
||
|
0.444444 -0.111111 -0.444444 0.00137174 110 t-inv F
|
||
|
-0.444444 0.111111 0.444444 0.00137174 110 t-inv F
|
||
|
-0.000000 -0.222222 -0.444444 0.00137174 111 t-inv F
|
||
|
-0.000000 -0.222222 0.444444 0.00137174 111 t-inv F
|
||
|
0.000000 0.222222 -0.444444 0.00137174 111 t-inv F
|
||
|
-0.111111 -0.222222 -0.444444 0.00137174 112 t-inv F
|
||
|
-0.111111 -0.222222 0.444444 0.00137174 112 t-inv F
|
||
|
0.111111 0.222222 -0.444444 0.00137174 112 t-inv F
|
||
|
-0.111111 0.222222 -0.444444 0.00137174 112 t-inv F
|
||
|
0.111111 -0.222222 0.444444 0.00137174 112 t-inv F
|
||
|
0.111111 -0.222222 -0.444444 0.00137174 112 t-inv F
|
||
|
-0.111111 0.222222 0.444444 0.00137174 112 t-inv F
|
||
|
-0.222222 -0.222222 -0.444444 0.00137174 113 t-inv F
|
||
|
-0.222222 -0.222222 0.444444 0.00137174 113 t-inv F
|
||
|
0.222222 0.222222 -0.444444 0.00137174 113 t-inv F
|
||
|
-0.222222 0.222222 -0.444444 0.00137174 113 t-inv F
|
||
|
0.222222 -0.222222 0.444444 0.00137174 113 t-inv F
|
||
|
0.222222 -0.222222 -0.444444 0.00137174 113 t-inv F
|
||
|
-0.222222 0.222222 0.444444 0.00137174 113 t-inv F
|
||
|
-0.333333 -0.222222 -0.444444 0.00137174 114 t-inv F
|
||
|
-0.333333 -0.222222 0.444444 0.00137174 114 t-inv F
|
||
|
0.333333 0.222222 -0.444444 0.00137174 114 t-inv F
|
||
|
-0.333333 0.222222 -0.444444 0.00137174 114 t-inv F
|
||
|
0.333333 -0.222222 0.444444 0.00137174 114 t-inv F
|
||
|
0.333333 -0.222222 -0.444444 0.00137174 114 t-inv F
|
||
|
-0.333333 0.222222 0.444444 0.00137174 114 t-inv F
|
||
|
-0.444444 -0.222222 -0.444444 0.00137174 115 t-inv F
|
||
|
-0.444444 -0.222222 0.444444 0.00137174 115 t-inv F
|
||
|
0.444444 0.222222 -0.444444 0.00137174 115 t-inv F
|
||
|
-0.444444 0.222222 -0.444444 0.00137174 115 t-inv F
|
||
|
0.444444 -0.222222 0.444444 0.00137174 115 t-inv F
|
||
|
0.444444 -0.222222 -0.444444 0.00137174 115 t-inv F
|
||
|
-0.444444 0.222222 0.444444 0.00137174 115 t-inv F
|
||
|
-0.000000 -0.333333 -0.444444 0.00137174 116 t-inv F
|
||
|
-0.000000 -0.333333 0.444444 0.00137174 116 t-inv F
|
||
|
0.000000 0.333333 -0.444444 0.00137174 116 t-inv F
|
||
|
-0.111111 -0.333333 -0.444444 0.00137174 117 t-inv F
|
||
|
-0.111111 -0.333333 0.444444 0.00137174 117 t-inv F
|
||
|
0.111111 0.333333 -0.444444 0.00137174 117 t-inv F
|
||
|
-0.111111 0.333333 -0.444444 0.00137174 117 t-inv F
|
||
|
0.111111 -0.333333 0.444444 0.00137174 117 t-inv F
|
||
|
0.111111 -0.333333 -0.444444 0.00137174 117 t-inv F
|
||
|
-0.111111 0.333333 0.444444 0.00137174 117 t-inv F
|
||
|
-0.222222 -0.333333 -0.444444 0.00137174 118 t-inv F
|
||
|
-0.222222 -0.333333 0.444444 0.00137174 118 t-inv F
|
||
|
0.222222 0.333333 -0.444444 0.00137174 118 t-inv F
|
||
|
-0.222222 0.333333 -0.444444 0.00137174 118 t-inv F
|
||
|
0.222222 -0.333333 0.444444 0.00137174 118 t-inv F
|
||
|
0.222222 -0.333333 -0.444444 0.00137174 118 t-inv F
|
||
|
-0.222222 0.333333 0.444444 0.00137174 118 t-inv F
|
||
|
-0.333333 -0.333333 -0.444444 0.00137174 119 t-inv F
|
||
|
-0.333333 -0.333333 0.444444 0.00137174 119 t-inv F
|
||
|
0.333333 0.333333 -0.444444 0.00137174 119 t-inv F
|
||
|
-0.333333 0.333333 -0.444444 0.00137174 119 t-inv F
|
||
|
0.333333 -0.333333 0.444444 0.00137174 119 t-inv F
|
||
|
0.333333 -0.333333 -0.444444 0.00137174 119 t-inv F
|
||
|
-0.333333 0.333333 0.444444 0.00137174 119 t-inv F
|
||
|
-0.444444 -0.333333 -0.444444 0.00137174 120 t-inv F
|
||
|
-0.444444 -0.333333 0.444444 0.00137174 120 t-inv F
|
||
|
0.444444 0.333333 -0.444444 0.00137174 120 t-inv F
|
||
|
-0.444444 0.333333 -0.444444 0.00137174 120 t-inv F
|
||
|
0.444444 -0.333333 0.444444 0.00137174 120 t-inv F
|
||
|
0.444444 -0.333333 -0.444444 0.00137174 120 t-inv F
|
||
|
-0.444444 0.333333 0.444444 0.00137174 120 t-inv F
|
||
|
-0.000000 -0.444444 -0.444444 0.00137174 121 t-inv F
|
||
|
-0.000000 -0.444444 0.444444 0.00137174 121 t-inv F
|
||
|
0.000000 0.444444 -0.444444 0.00137174 121 t-inv F
|
||
|
-0.111111 -0.444444 -0.444444 0.00137174 122 t-inv F
|
||
|
-0.111111 -0.444444 0.444444 0.00137174 122 t-inv F
|
||
|
0.111111 0.444444 -0.444444 0.00137174 122 t-inv F
|
||
|
-0.111111 0.444444 -0.444444 0.00137174 122 t-inv F
|
||
|
0.111111 -0.444444 0.444444 0.00137174 122 t-inv F
|
||
|
0.111111 -0.444444 -0.444444 0.00137174 122 t-inv F
|
||
|
-0.111111 0.444444 0.444444 0.00137174 122 t-inv F
|
||
|
-0.222222 -0.444444 -0.444444 0.00137174 123 t-inv F
|
||
|
-0.222222 -0.444444 0.444444 0.00137174 123 t-inv F
|
||
|
0.222222 0.444444 -0.444444 0.00137174 123 t-inv F
|
||
|
-0.222222 0.444444 -0.444444 0.00137174 123 t-inv F
|
||
|
0.222222 -0.444444 0.444444 0.00137174 123 t-inv F
|
||
|
0.222222 -0.444444 -0.444444 0.00137174 123 t-inv F
|
||
|
-0.222222 0.444444 0.444444 0.00137174 123 t-inv F
|
||
|
-0.333333 -0.444444 -0.444444 0.00137174 124 t-inv F
|
||
|
-0.333333 -0.444444 0.444444 0.00137174 124 t-inv F
|
||
|
0.333333 0.444444 -0.444444 0.00137174 124 t-inv F
|
||
|
-0.333333 0.444444 -0.444444 0.00137174 124 t-inv F
|
||
|
0.333333 -0.444444 0.444444 0.00137174 124 t-inv F
|
||
|
0.333333 -0.444444 -0.444444 0.00137174 124 t-inv F
|
||
|
-0.333333 0.444444 0.444444 0.00137174 124 t-inv F
|
||
|
-0.444444 -0.444444 -0.444444 0.00137174 125 t-inv F
|
||
|
-0.444444 -0.444444 0.444444 0.00137174 125 t-inv F
|
||
|
0.444444 0.444444 -0.444444 0.00137174 125 t-inv F
|
||
|
-0.444444 0.444444 -0.444444 0.00137174 125 t-inv F
|
||
|
0.444444 -0.444444 0.444444 0.00137174 125 t-inv F
|
||
|
0.444444 -0.444444 -0.444444 0.00137174 125 t-inv F
|
||
|
-0.444444 0.444444 0.444444 0.00137174 125 t-inv F
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
Dimension of arrays:
|
||
|
k-points NKPTS = 125 k-points in BZ NKDIM = 125 number of bands NBANDS= 32
|
||
|
number of dos NEDOS = 301 number of ions NIONS = 5
|
||
|
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
|
||
|
total plane-waves NPLWV = 7200
|
||
|
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 7811
|
||
|
dimension x,y,z NGX = 18 NGY = 20 NGZ = 20
|
||
|
dimension x,y,z NGXF= 36 NGYF= 40 NGZF= 40
|
||
|
support grid NGXF= 36 NGYF= 40 NGZF= 40
|
||
|
ions per type = 1 1 3
|
||
|
NGX,Y,Z is equivalent to a cutoff of 7.94, 8.65, 8.40 a.u.
|
||
|
NGXF,Y,Z is equivalent to a cutoff of 15.87, 17.31, 16.79 a.u.
|
||
|
|
||
|
SYSTEM = SrVO3
|
||
|
POSCAR = SrVO3
|
||
|
|
||
|
Startparameter for this run:
|
||
|
NWRITE = 2 write-flag & timer
|
||
|
PREC = normal normal or accurate (medium, high low for compatibility)
|
||
|
ISTART = 1 job : 0-new 1-cont 2-samecut
|
||
|
ICHARG = 0 charge: 1-file 2-atom 10-const
|
||
|
ISPIN = 1 spin polarized calculation?
|
||
|
LNONCOLLINEAR = F non collinear calculations
|
||
|
LSORBIT = F spin-orbit coupling
|
||
|
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
||
|
LASPH = F aspherical Exc in radial PAW
|
||
|
METAGGA= F non-selfconsistent MetaGGA calc.
|
||
|
|
||
|
Electronic Relaxation 1
|
||
|
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 6.15 6.27 6.46*2*pi/ulx,y,z
|
||
|
ENINI = 400.0 initial cutoff
|
||
|
ENAUG = 605.4 eV augmentation charge cutoff
|
||
|
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
||
|
EDIFF = 0.1E-07 stopping-criterion for ELM
|
||
|
LREAL = F real-space projection
|
||
|
NLSPLINE = F spline interpolate recip. space projectors
|
||
|
LCOMPAT= F compatible to vasp.4.4
|
||
|
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
||
|
LMAXPAW = -100 max onsite density
|
||
|
LMAXMIX = 4 max onsite mixed and CHGCAR
|
||
|
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
||
|
ROPT = 0.00000 0.00000 0.00000
|
||
|
Ionic relaxation
|
||
|
EDIFFG = 0.1E-06 stopping-criterion for IOM
|
||
|
NSW = 0 number of steps for IOM
|
||
|
NBLOCK = 1; KBLOCK = 1 inner block; outer block
|
||
|
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
|
||
|
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
|
||
|
ISIF = 2 stress and relaxation
|
||
|
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
|
||
|
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
||
|
LCORR = T Harris-Foulkes like correction to forces
|
||
|
|
||
|
POTIM = 0.5000 time-step for ionic-motion
|
||
|
TEIN = 0.0 initial temperature
|
||
|
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
||
|
SMASS = -3.00 Nose mass-parameter (am)
|
||
|
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.325E-27a.u.
|
||
|
SCALEE = 1.0000 scale energy and forces
|
||
|
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
||
|
PSTRESS= 0.0 pullay stress
|
||
|
|
||
|
Mass of Ions in am
|
||
|
POMASS = 87.62 50.94 16.00
|
||
|
Ionic Valenz
|
||
|
ZVAL = 10.00 5.00 6.00
|
||
|
Atomic Wigner-Seitz radii
|
||
|
RWIGS = -1.00 -1.00 -1.00
|
||
|
virtual crystal weights
|
||
|
VCA = 1.00 1.00 1.00
|
||
|
NELECT = 33.0000 total number of electrons
|
||
|
NUPDOWN= -1.0000 fix difference up-down
|
||
|
|
||
|
DOS related values:
|
||
|
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
||
|
EFERMI = 0.00
|
||
|
ISMEAR = -5; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
|
||
|
|
||
|
Electronic relaxation 2 (details)
|
||
|
IALGO = 38 algorithm
|
||
|
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
||
|
LSUBROT= F optimize rotation matrix (better conditioning)
|
||
|
TURBO = 0 0=normal 1=particle mesh
|
||
|
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
||
|
NREBOOT = 0 no. of reboots
|
||
|
NMIN = 0 reboot dimension
|
||
|
EREF = 0.00 reference energy to select bands
|
||
|
IMIX = 4 mixing-type and parameters
|
||
|
AMIX = 0.40; BMIX = 1.00
|
||
|
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
||
|
AMIN = 0.10
|
||
|
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
|
||
|
|
||
|
Intra band minimization:
|
||
|
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
|
||
|
EBREAK = 0.78E-10 absolut break condition
|
||
|
DEPER = 0.30 relativ break condition
|
||
|
|
||
|
TIME = 0.40 timestep for ELM
|
||
|
|
||
|
volume/ion in A,a.u. = 11.47 77.42
|
||
|
Fermi-wavevector in a.u.,A,eV,Ry = 1.361585 2.573023 25.224031 1.853914
|
||
|
Thomas-Fermi vector in A = 2.488148
|
||
|
|
||
|
Write flags
|
||
|
LWAVE = T write WAVECAR
|
||
|
LDOWNSAMPLE = F k-point downsampling of WAVECAR
|
||
|
LCHARG = T write CHGCAR
|
||
|
LVTOT = F write LOCPOT, total local potential
|
||
|
LVHAR = F write LOCPOT, Hartree potential only
|
||
|
LELF = F write electronic localiz. function (ELF)
|
||
|
LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
|
||
|
|
||
|
|
||
|
Dipole corrections
|
||
|
LMONO = F monopole corrections only (constant potential shift)
|
||
|
LDIPOL = F correct potential (dipole corrections)
|
||
|
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
||
|
EPSILON= 1.0000000 bulk dielectric constant
|
||
|
|
||
|
Exchange correlation treatment:
|
||
|
GGA = -- GGA type
|
||
|
LEXCH = 8 internal setting for exchange type
|
||
|
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
||
|
LHFCALC = F Hartree Fock is set to
|
||
|
LHFONE = F Hartree Fock one center treatment
|
||
|
AEXX = 0.0000 exact exchange contribution
|
||
|
|
||
|
Linear response parameters
|
||
|
LEPSILON= F determine dielectric tensor
|
||
|
LRPA = F only Hartree local field effects (RPA)
|
||
|
LNABLA = F use nabla operator in PAW spheres
|
||
|
LVEL = F velocity operator in full k-point grid
|
||
|
LINTERFAST= F fast interpolation
|
||
|
KINTER = 0 interpolate to denser k-point grid
|
||
|
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
||
|
OMEGAMAX= -1.0 maximum frequency
|
||
|
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
|
||
|
RTIME = -0.100 relaxation time in fs
|
||
|
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
|
||
|
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
|
||
|
|
||
|
Orbital magnetization related:
|
||
|
ORBITALMAG= F switch on orbital magnetization
|
||
|
LCHIMAG = F perturbation theory with respect to B field
|
||
|
DQ = 0.001000 dq finite difference perturbation B field
|
||
|
LLRAUG = F two centre corrections for induced B field
|
||
|
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Static calculation
|
||
|
charge density and potential will be updated during run
|
||
|
non-spin polarized calculation
|
||
|
Variant of blocked Davidson
|
||
|
Davidson routine will perform the subspace rotation
|
||
|
perform sub-space diagonalisation
|
||
|
after iterative eigenvector-optimisation
|
||
|
modified Broyden-mixing scheme, WC = 100.0
|
||
|
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
||
|
Hartree-type preconditioning will be used
|
||
|
using additional bands 15
|
||
|
reciprocal scheme for non local part
|
||
|
use partial core corrections
|
||
|
calculate Harris-corrections to forces (improved forces if not selfconsistent)
|
||
|
use gradient corrections
|
||
|
use of overlap-Matrix (Vanderbilt PP)
|
||
|
Fermi weights with tetrahedron method with Bloechl corrections
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
energy-cutoff : 400.00
|
||
|
volume of cell : 57.36
|
||
|
direct lattice vectors reciprocal lattice vectors
|
||
|
3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000
|
||
|
0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000
|
||
|
0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253
|
||
|
|
||
|
length of vectors
|
||
|
3.770000000 3.842090000 3.960000000 0.265251989 0.260275007 0.252525253
|
||
|
|
||
|
|
||
|
|
||
|
old parameters found on file WAVECAR:
|
||
|
energy-cutoff : 400.00
|
||
|
volume of cell : 57.36
|
||
|
direct lattice vectors reciprocal lattice vectors
|
||
|
3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000
|
||
|
0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000
|
||
|
0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253
|
||
|
|
||
|
length of vectors
|
||
|
|
||
|
|
||
|
k-points in units of 2pi/SCALE and weight: Automatic Mesh
|
||
|
0.00000000 0.00000000 0.00000000 0.001
|
||
|
0.02947244 0.00000000 0.00000000 0.003
|
||
|
0.05894489 0.00000000 0.00000000 0.003
|
||
|
0.08841733 0.00000000 0.00000000 0.003
|
||
|
0.11788977 0.00000000 0.00000000 0.003
|
||
|
0.00000000 0.02891945 0.00000000 0.003
|
||
|
0.02947244 0.02891945 0.00000000 0.005
|
||
|
0.05894489 0.02891945 0.00000000 0.005
|
||
|
0.08841733 0.02891945 0.00000000 0.005
|
||
|
0.11788977 0.02891945 0.00000000 0.005
|
||
|
0.00000000 0.05783889 0.00000000 0.003
|
||
|
0.02947244 0.05783889 0.00000000 0.005
|
||
|
0.05894489 0.05783889 0.00000000 0.005
|
||
|
0.08841733 0.05783889 0.00000000 0.005
|
||
|
0.11788977 0.05783889 0.00000000 0.005
|
||
|
0.00000000 0.08675834 0.00000000 0.003
|
||
|
0.02947244 0.08675834 0.00000000 0.005
|
||
|
0.05894489 0.08675834 0.00000000 0.005
|
||
|
0.08841733 0.08675834 0.00000000 0.005
|
||
|
0.11788977 0.08675834 0.00000000 0.005
|
||
|
0.00000000 0.11567778 0.00000000 0.003
|
||
|
0.02947244 0.11567778 0.00000000 0.005
|
||
|
0.05894489 0.11567778 0.00000000 0.005
|
||
|
0.08841733 0.11567778 0.00000000 0.005
|
||
|
0.11788977 0.11567778 0.00000000 0.005
|
||
|
0.00000000 0.00000000 0.02805836 0.003
|
||
|
0.02947244 0.00000000 0.02805836 0.005
|
||
|
0.05894489 0.00000000 0.02805836 0.005
|
||
|
0.08841733 0.00000000 0.02805836 0.005
|
||
|
0.11788977 0.00000000 0.02805836 0.005
|
||
|
0.00000000 0.02891945 0.02805836 0.005
|
||
|
0.02947244 0.02891945 0.02805836 0.011
|
||
|
0.05894489 0.02891945 0.02805836 0.011
|
||
|
0.08841733 0.02891945 0.02805836 0.011
|
||
|
0.11788977 0.02891945 0.02805836 0.011
|
||
|
0.00000000 0.05783889 0.02805836 0.005
|
||
|
0.02947244 0.05783889 0.02805836 0.011
|
||
|
0.05894489 0.05783889 0.02805836 0.011
|
||
|
0.08841733 0.05783889 0.02805836 0.011
|
||
|
0.11788977 0.05783889 0.02805836 0.011
|
||
|
0.00000000 0.08675834 0.02805836 0.005
|
||
|
0.02947244 0.08675834 0.02805836 0.011
|
||
|
0.05894489 0.08675834 0.02805836 0.011
|
||
|
0.08841733 0.08675834 0.02805836 0.011
|
||
|
0.11788977 0.08675834 0.02805836 0.011
|
||
|
0.00000000 0.11567778 0.02805836 0.005
|
||
|
0.02947244 0.11567778 0.02805836 0.011
|
||
|
0.05894489 0.11567778 0.02805836 0.011
|
||
|
0.08841733 0.11567778 0.02805836 0.011
|
||
|
0.11788977 0.11567778 0.02805836 0.011
|
||
|
0.00000000 0.00000000 0.05611672 0.003
|
||
|
0.02947244 0.00000000 0.05611672 0.005
|
||
|
0.05894489 0.00000000 0.05611672 0.005
|
||
|
0.08841733 0.00000000 0.05611672 0.005
|
||
|
0.11788977 0.00000000 0.05611672 0.005
|
||
|
0.00000000 0.02891945 0.05611672 0.005
|
||
|
0.02947244 0.02891945 0.05611672 0.011
|
||
|
0.05894489 0.02891945 0.05611672 0.011
|
||
|
0.08841733 0.02891945 0.05611672 0.011
|
||
|
0.11788977 0.02891945 0.05611672 0.011
|
||
|
0.00000000 0.05783889 0.05611672 0.005
|
||
|
0.02947244 0.05783889 0.05611672 0.011
|
||
|
0.05894489 0.05783889 0.05611672 0.011
|
||
|
0.08841733 0.05783889 0.05611672 0.011
|
||
|
0.11788977 0.05783889 0.05611672 0.011
|
||
|
0.00000000 0.08675834 0.05611672 0.005
|
||
|
0.02947244 0.08675834 0.05611672 0.011
|
||
|
0.05894489 0.08675834 0.05611672 0.011
|
||
|
0.08841733 0.08675834 0.05611672 0.011
|
||
|
0.11788977 0.08675834 0.05611672 0.011
|
||
|
0.00000000 0.11567778 0.05611672 0.005
|
||
|
0.02947244 0.11567778 0.05611672 0.011
|
||
|
0.05894489 0.11567778 0.05611672 0.011
|
||
|
0.08841733 0.11567778 0.05611672 0.011
|
||
|
0.11788977 0.11567778 0.05611672 0.011
|
||
|
0.00000000 0.00000000 0.08417508 0.003
|
||
|
0.02947244 0.00000000 0.08417508 0.005
|
||
|
0.05894489 0.00000000 0.08417508 0.005
|
||
|
0.08841733 0.00000000 0.08417508 0.005
|
||
|
0.11788977 0.00000000 0.08417508 0.005
|
||
|
0.00000000 0.02891945 0.08417508 0.005
|
||
|
0.02947244 0.02891945 0.08417508 0.011
|
||
|
0.05894489 0.02891945 0.08417508 0.011
|
||
|
0.08841733 0.02891945 0.08417508 0.011
|
||
|
0.11788977 0.02891945 0.08417508 0.011
|
||
|
0.00000000 0.05783889 0.08417508 0.005
|
||
|
0.02947244 0.05783889 0.08417508 0.011
|
||
|
0.05894489 0.05783889 0.08417508 0.011
|
||
|
0.08841733 0.05783889 0.08417508 0.011
|
||
|
0.11788977 0.05783889 0.08417508 0.011
|
||
|
0.00000000 0.08675834 0.08417508 0.005
|
||
|
0.02947244 0.08675834 0.08417508 0.011
|
||
|
0.05894489 0.08675834 0.08417508 0.011
|
||
|
0.08841733 0.08675834 0.08417508 0.011
|
||
|
0.11788977 0.08675834 0.08417508 0.011
|
||
|
0.00000000 0.11567778 0.08417508 0.005
|
||
|
0.02947244 0.11567778 0.08417508 0.011
|
||
|
0.05894489 0.11567778 0.08417508 0.011
|
||
|
0.08841733 0.11567778 0.08417508 0.011
|
||
|
0.11788977 0.11567778 0.08417508 0.011
|
||
|
0.00000000 0.00000000 0.11223345 0.003
|
||
|
0.02947244 0.00000000 0.11223345 0.005
|
||
|
0.05894489 0.00000000 0.11223345 0.005
|
||
|
0.08841733 0.00000000 0.11223345 0.005
|
||
|
0.11788977 0.00000000 0.11223345 0.005
|
||
|
0.00000000 0.02891945 0.11223345 0.005
|
||
|
0.02947244 0.02891945 0.11223345 0.011
|
||
|
0.05894489 0.02891945 0.11223345 0.011
|
||
|
0.08841733 0.02891945 0.11223345 0.011
|
||
|
0.11788977 0.02891945 0.11223345 0.011
|
||
|
0.00000000 0.05783889 0.11223345 0.005
|
||
|
0.02947244 0.05783889 0.11223345 0.011
|
||
|
0.05894489 0.05783889 0.11223345 0.011
|
||
|
0.08841733 0.05783889 0.11223345 0.011
|
||
|
0.11788977 0.05783889 0.11223345 0.011
|
||
|
0.00000000 0.08675834 0.11223345 0.005
|
||
|
0.02947244 0.08675834 0.11223345 0.011
|
||
|
0.05894489 0.08675834 0.11223345 0.011
|
||
|
0.08841733 0.08675834 0.11223345 0.011
|
||
|
0.11788977 0.08675834 0.11223345 0.011
|
||
|
0.00000000 0.11567778 0.11223345 0.005
|
||
|
0.02947244 0.11567778 0.11223345 0.011
|
||
|
0.05894489 0.11567778 0.11223345 0.011
|
||
|
0.08841733 0.11567778 0.11223345 0.011
|
||
|
0.11788977 0.11567778 0.11223345 0.011
|
||
|
|
||
|
k-points in reciprocal lattice and weights: Automatic Mesh
|
||
|
0.00000000 0.00000000 0.00000000 0.001
|
||
|
0.11111111 0.00000000 0.00000000 0.003
|
||
|
0.22222222 0.00000000 0.00000000 0.003
|
||
|
0.33333333 0.00000000 0.00000000 0.003
|
||
|
0.44444444 0.00000000 0.00000000 0.003
|
||
|
0.00000000 0.11111111 0.00000000 0.003
|
||
|
0.11111111 0.11111111 0.00000000 0.005
|
||
|
0.22222222 0.11111111 0.00000000 0.005
|
||
|
0.33333333 0.11111111 0.00000000 0.005
|
||
|
0.44444444 0.11111111 0.00000000 0.005
|
||
|
0.00000000 0.22222222 0.00000000 0.003
|
||
|
0.11111111 0.22222222 0.00000000 0.005
|
||
|
0.22222222 0.22222222 0.00000000 0.005
|
||
|
0.33333333 0.22222222 0.00000000 0.005
|
||
|
0.44444444 0.22222222 0.00000000 0.005
|
||
|
0.00000000 0.33333333 0.00000000 0.003
|
||
|
0.11111111 0.33333333 0.00000000 0.005
|
||
|
0.22222222 0.33333333 0.00000000 0.005
|
||
|
0.33333333 0.33333333 0.00000000 0.005
|
||
|
0.44444444 0.33333333 0.00000000 0.005
|
||
|
0.00000000 0.44444444 0.00000000 0.003
|
||
|
0.11111111 0.44444444 0.00000000 0.005
|
||
|
0.22222222 0.44444444 0.00000000 0.005
|
||
|
0.33333333 0.44444444 0.00000000 0.005
|
||
|
0.44444444 0.44444444 0.00000000 0.005
|
||
|
0.00000000 0.00000000 0.11111111 0.003
|
||
|
0.11111111 0.00000000 0.11111111 0.005
|
||
|
0.22222222 0.00000000 0.11111111 0.005
|
||
|
0.33333333 0.00000000 0.11111111 0.005
|
||
|
0.44444444 0.00000000 0.11111111 0.005
|
||
|
0.00000000 0.11111111 0.11111111 0.005
|
||
|
0.11111111 0.11111111 0.11111111 0.011
|
||
|
0.22222222 0.11111111 0.11111111 0.011
|
||
|
0.33333333 0.11111111 0.11111111 0.011
|
||
|
0.44444444 0.11111111 0.11111111 0.011
|
||
|
0.00000000 0.22222222 0.11111111 0.005
|
||
|
0.11111111 0.22222222 0.11111111 0.011
|
||
|
0.22222222 0.22222222 0.11111111 0.011
|
||
|
0.33333333 0.22222222 0.11111111 0.011
|
||
|
0.44444444 0.22222222 0.11111111 0.011
|
||
|
0.00000000 0.33333333 0.11111111 0.005
|
||
|
0.11111111 0.33333333 0.11111111 0.011
|
||
|
0.22222222 0.33333333 0.11111111 0.011
|
||
|
0.33333333 0.33333333 0.11111111 0.011
|
||
|
0.44444444 0.33333333 0.11111111 0.011
|
||
|
0.00000000 0.44444444 0.11111111 0.005
|
||
|
0.11111111 0.44444444 0.11111111 0.011
|
||
|
0.22222222 0.44444444 0.11111111 0.011
|
||
|
0.33333333 0.44444444 0.11111111 0.011
|
||
|
0.44444444 0.44444444 0.11111111 0.011
|
||
|
0.00000000 0.00000000 0.22222222 0.003
|
||
|
0.11111111 0.00000000 0.22222222 0.005
|
||
|
0.22222222 0.00000000 0.22222222 0.005
|
||
|
0.33333333 0.00000000 0.22222222 0.005
|
||
|
0.44444444 0.00000000 0.22222222 0.005
|
||
|
0.00000000 0.11111111 0.22222222 0.005
|
||
|
0.11111111 0.11111111 0.22222222 0.011
|
||
|
0.22222222 0.11111111 0.22222222 0.011
|
||
|
0.33333333 0.11111111 0.22222222 0.011
|
||
|
0.44444444 0.11111111 0.22222222 0.011
|
||
|
0.00000000 0.22222222 0.22222222 0.005
|
||
|
0.11111111 0.22222222 0.22222222 0.011
|
||
|
0.22222222 0.22222222 0.22222222 0.011
|
||
|
0.33333333 0.22222222 0.22222222 0.011
|
||
|
0.44444444 0.22222222 0.22222222 0.011
|
||
|
0.00000000 0.33333333 0.22222222 0.005
|
||
|
0.11111111 0.33333333 0.22222222 0.011
|
||
|
0.22222222 0.33333333 0.22222222 0.011
|
||
|
0.33333333 0.33333333 0.22222222 0.011
|
||
|
0.44444444 0.33333333 0.22222222 0.011
|
||
|
0.00000000 0.44444444 0.22222222 0.005
|
||
|
0.11111111 0.44444444 0.22222222 0.011
|
||
|
0.22222222 0.44444444 0.22222222 0.011
|
||
|
0.33333333 0.44444444 0.22222222 0.011
|
||
|
0.44444444 0.44444444 0.22222222 0.011
|
||
|
0.00000000 0.00000000 0.33333333 0.003
|
||
|
0.11111111 0.00000000 0.33333333 0.005
|
||
|
0.22222222 0.00000000 0.33333333 0.005
|
||
|
0.33333333 0.00000000 0.33333333 0.005
|
||
|
0.44444444 0.00000000 0.33333333 0.005
|
||
|
0.00000000 0.11111111 0.33333333 0.005
|
||
|
0.11111111 0.11111111 0.33333333 0.011
|
||
|
0.22222222 0.11111111 0.33333333 0.011
|
||
|
0.33333333 0.11111111 0.33333333 0.011
|
||
|
0.44444444 0.11111111 0.33333333 0.011
|
||
|
0.00000000 0.22222222 0.33333333 0.005
|
||
|
0.11111111 0.22222222 0.33333333 0.011
|
||
|
0.22222222 0.22222222 0.33333333 0.011
|
||
|
0.33333333 0.22222222 0.33333333 0.011
|
||
|
0.44444444 0.22222222 0.33333333 0.011
|
||
|
0.00000000 0.33333333 0.33333333 0.005
|
||
|
0.11111111 0.33333333 0.33333333 0.011
|
||
|
0.22222222 0.33333333 0.33333333 0.011
|
||
|
0.33333333 0.33333333 0.33333333 0.011
|
||
|
0.44444444 0.33333333 0.33333333 0.011
|
||
|
0.00000000 0.44444444 0.33333333 0.005
|
||
|
0.11111111 0.44444444 0.33333333 0.011
|
||
|
0.22222222 0.44444444 0.33333333 0.011
|
||
|
0.33333333 0.44444444 0.33333333 0.011
|
||
|
0.44444444 0.44444444 0.33333333 0.011
|
||
|
0.00000000 0.00000000 0.44444444 0.003
|
||
|
0.11111111 0.00000000 0.44444444 0.005
|
||
|
0.22222222 0.00000000 0.44444444 0.005
|
||
|
0.33333333 0.00000000 0.44444444 0.005
|
||
|
0.44444444 0.00000000 0.44444444 0.005
|
||
|
0.00000000 0.11111111 0.44444444 0.005
|
||
|
0.11111111 0.11111111 0.44444444 0.011
|
||
|
0.22222222 0.11111111 0.44444444 0.011
|
||
|
0.33333333 0.11111111 0.44444444 0.011
|
||
|
0.44444444 0.11111111 0.44444444 0.011
|
||
|
0.00000000 0.22222222 0.44444444 0.005
|
||
|
0.11111111 0.22222222 0.44444444 0.011
|
||
|
0.22222222 0.22222222 0.44444444 0.011
|
||
|
0.33333333 0.22222222 0.44444444 0.011
|
||
|
0.44444444 0.22222222 0.44444444 0.011
|
||
|
0.00000000 0.33333333 0.44444444 0.005
|
||
|
0.11111111 0.33333333 0.44444444 0.011
|
||
|
0.22222222 0.33333333 0.44444444 0.011
|
||
|
0.33333333 0.33333333 0.44444444 0.011
|
||
|
0.44444444 0.33333333 0.44444444 0.011
|
||
|
0.00000000 0.44444444 0.44444444 0.005
|
||
|
0.11111111 0.44444444 0.44444444 0.011
|
||
|
0.22222222 0.44444444 0.44444444 0.011
|
||
|
0.33333333 0.44444444 0.44444444 0.011
|
||
|
0.44444444 0.44444444 0.44444444 0.011
|
||
|
|
||
|
position of ions in fractional coordinates (direct lattice)
|
||
|
0.00000000 0.00000000 0.00000000
|
||
|
0.50000000 0.50000000 0.50000000
|
||
|
0.50000000 0.50000000 0.00000000
|
||
|
0.00000000 0.50000000 0.50000000
|
||
|
0.50000000 0.00000000 0.50000000
|
||
|
|
||
|
position of ions in cartesian coordinates (Angst):
|
||
|
0.00000000 0.00000000 0.00000000
|
||
|
1.88500000 1.92104500 1.98000000
|
||
|
1.88500000 1.92104500 0.00000000
|
||
|
0.00000000 1.92104500 1.98000000
|
||
|
1.88500000 0.00000000 1.98000000
|
||
|
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 1037
|
||
|
k-point 2 : 0.1111 0.0000 0.0000 plane waves: 1027
|
||
|
k-point 3 : 0.2222 0.0000 0.0000 plane waves: 1032
|
||
|
k-point 4 : 0.3333 0.0000 0.0000 plane waves: 1048
|
||
|
k-point 5 : 0.4444 0.0000 0.0000 plane waves: 1040
|
||
|
k-point 6 : 0.0000 0.1111 0.0000 plane waves: 1033
|
||
|
k-point 7 : 0.1111 0.1111 0.0000 plane waves: 1036
|
||
|
k-point 8 : 0.2222 0.1111 0.0000 plane waves: 1049
|
||
|
k-point 9 : 0.3333 0.1111 0.0000 plane waves: 1057
|
||
|
k-point 10 : 0.4444 0.1111 0.0000 plane waves: 1047
|
||
|
k-point 11 : 0.0000 0.2222 0.0000 plane waves: 1037
|
||
|
k-point 12 : 0.1111 0.2222 0.0000 plane waves: 1044
|
||
|
k-point 13 : 0.2222 0.2222 0.0000 plane waves: 1047
|
||
|
k-point 14 : 0.3333 0.2222 0.0000 plane waves: 1052
|
||
|
k-point 15 : 0.4444 0.2222 0.0000 plane waves: 1042
|
||
|
k-point 16 : 0.0000 0.3333 0.0000 plane waves: 1044
|
||
|
k-point 17 : 0.1111 0.3333 0.0000 plane waves: 1040
|
||
|
k-point 18 : 0.2222 0.3333 0.0000 plane waves: 1049
|
||
|
k-point 19 : 0.3333 0.3333 0.0000 plane waves: 1043
|
||
|
k-point 20 : 0.4444 0.3333 0.0000 plane waves: 1046
|
||
|
k-point 21 : 0.0000 0.4444 0.0000 plane waves: 1044
|
||
|
k-point 22 : 0.1111 0.4444 0.0000 plane waves: 1040
|
||
|
k-point 23 : 0.2222 0.4444 0.0000 plane waves: 1047
|
||
|
k-point 24 : 0.3333 0.4444 0.0000 plane waves: 1047
|
||
|
k-point 25 : 0.4444 0.4444 0.0000 plane waves: 1052
|
||
|
k-point 26 : 0.0000 0.0000 0.1111 plane waves: 1037
|
||
|
k-point 27 : 0.1111 0.0000 0.1111 plane waves: 1034
|
||
|
k-point 28 : 0.2222 0.0000 0.1111 plane waves: 1037
|
||
|
k-point 29 : 0.3333 0.0000 0.1111 plane waves: 1041
|
||
|
k-point 30 : 0.4444 0.0000 0.1111 plane waves: 1046
|
||
|
k-point 31 : 0.0000 0.1111 0.1111 plane waves: 1036
|
||
|
k-point 32 : 0.1111 0.1111 0.1111 plane waves: 1031
|
||
|
k-point 33 : 0.2222 0.1111 0.1111 plane waves: 1045
|
||
|
k-point 34 : 0.3333 0.1111 0.1111 plane waves: 1051
|
||
|
k-point 35 : 0.4444 0.1111 0.1111 plane waves: 1050
|
||
|
k-point 36 : 0.0000 0.2222 0.1111 plane waves: 1036
|
||
|
k-point 37 : 0.1111 0.2222 0.1111 plane waves: 1037
|
||
|
k-point 38 : 0.2222 0.2222 0.1111 plane waves: 1043
|
||
|
k-point 39 : 0.3333 0.2222 0.1111 plane waves: 1048
|
||
|
k-point 40 : 0.4444 0.2222 0.1111 plane waves: 1050
|
||
|
k-point 41 : 0.0000 0.3333 0.1111 plane waves: 1045
|
||
|
k-point 42 : 0.1111 0.3333 0.1111 plane waves: 1042
|
||
|
k-point 43 : 0.2222 0.3333 0.1111 plane waves: 1046
|
||
|
k-point 44 : 0.3333 0.3333 0.1111 plane waves: 1051
|
||
|
k-point 45 : 0.4444 0.3333 0.1111 plane waves: 1050
|
||
|
k-point 46 : 0.0000 0.4444 0.1111 plane waves: 1047
|
||
|
k-point 47 : 0.1111 0.4444 0.1111 plane waves: 1046
|
||
|
k-point 48 : 0.2222 0.4444 0.1111 plane waves: 1046
|
||
|
k-point 49 : 0.3333 0.4444 0.1111 plane waves: 1047
|
||
|
k-point 50 : 0.4444 0.4444 0.1111 plane waves: 1051
|
||
|
k-point 51 : 0.0000 0.0000 0.2222 plane waves: 1045
|
||
|
k-point 52 : 0.1111 0.0000 0.2222 plane waves: 1041
|
||
|
k-point 53 : 0.2222 0.0000 0.2222 plane waves: 1041
|
||
|
k-point 54 : 0.3333 0.0000 0.2222 plane waves: 1044
|
||
|
k-point 55 : 0.4444 0.0000 0.2222 plane waves: 1055
|
||
|
k-point 56 : 0.0000 0.1111 0.2222 plane waves: 1039
|
||
|
k-point 57 : 0.1111 0.1111 0.2222 plane waves: 1039
|
||
|
k-point 58 : 0.2222 0.1111 0.2222 plane waves: 1041
|
||
|
k-point 59 : 0.3333 0.1111 0.2222 plane waves: 1043
|
||
|
k-point 60 : 0.4444 0.1111 0.2222 plane waves: 1048
|
||
|
k-point 61 : 0.0000 0.2222 0.2222 plane waves: 1036
|
||
|
k-point 62 : 0.1111 0.2222 0.2222 plane waves: 1036
|
||
|
k-point 63 : 0.2222 0.2222 0.2222 plane waves: 1037
|
||
|
k-point 64 : 0.3333 0.2222 0.2222 plane waves: 1044
|
||
|
k-point 65 : 0.4444 0.2222 0.2222 plane waves: 1044
|
||
|
k-point 66 : 0.0000 0.3333 0.2222 plane waves: 1040
|
||
|
k-point 67 : 0.1111 0.3333 0.2222 plane waves: 1041
|
||
|
k-point 68 : 0.2222 0.3333 0.2222 plane waves: 1040
|
||
|
k-point 69 : 0.3333 0.3333 0.2222 plane waves: 1044
|
||
|
k-point 70 : 0.4444 0.3333 0.2222 plane waves: 1046
|
||
|
k-point 71 : 0.0000 0.4444 0.2222 plane waves: 1048
|
||
|
k-point 72 : 0.1111 0.4444 0.2222 plane waves: 1047
|
||
|
k-point 73 : 0.2222 0.4444 0.2222 plane waves: 1044
|
||
|
k-point 74 : 0.3333 0.4444 0.2222 plane waves: 1042
|
||
|
k-point 75 : 0.4444 0.4444 0.2222 plane waves: 1047
|
||
|
k-point 76 : 0.0000 0.0000 0.3333 plane waves: 1041
|
||
|
k-point 77 : 0.1111 0.0000 0.3333 plane waves: 1047
|
||
|
k-point 78 : 0.2222 0.0000 0.3333 plane waves: 1042
|
||
|
k-point 79 : 0.3333 0.0000 0.3333 plane waves: 1047
|
||
|
k-point 80 : 0.4444 0.0000 0.3333 plane waves: 1053
|
||
|
k-point 81 : 0.0000 0.1111 0.3333 plane waves: 1045
|
||
|
k-point 82 : 0.1111 0.1111 0.3333 plane waves: 1040
|
||
|
k-point 83 : 0.2222 0.1111 0.3333 plane waves: 1043
|
||
|
k-point 84 : 0.3333 0.1111 0.3333 plane waves: 1040
|
||
|
k-point 85 : 0.4444 0.1111 0.3333 plane waves: 1046
|
||
|
k-point 86 : 0.0000 0.2222 0.3333 plane waves: 1040
|
||
|
k-point 87 : 0.1111 0.2222 0.3333 plane waves: 1046
|
||
|
k-point 88 : 0.2222 0.2222 0.3333 plane waves: 1041
|
||
|
k-point 89 : 0.3333 0.2222 0.3333 plane waves: 1039
|
||
|
k-point 90 : 0.4444 0.2222 0.3333 plane waves: 1039
|
||
|
k-point 91 : 0.0000 0.3333 0.3333 plane waves: 1039
|
||
|
k-point 92 : 0.1111 0.3333 0.3333 plane waves: 1038
|
||
|
k-point 93 : 0.2222 0.3333 0.3333 plane waves: 1039
|
||
|
k-point 94 : 0.3333 0.3333 0.3333 plane waves: 1037
|
||
|
k-point 95 : 0.4444 0.3333 0.3333 plane waves: 1041
|
||
|
k-point 96 : 0.0000 0.4444 0.3333 plane waves: 1039
|
||
|
k-point 97 : 0.1111 0.4444 0.3333 plane waves: 1039
|
||
|
k-point 98 : 0.2222 0.4444 0.3333 plane waves: 1037
|
||
|
k-point 99 : 0.3333 0.4444 0.3333 plane waves: 1041
|
||
|
k-point ** : 0.4444 0.4444 0.3333 plane waves: 1041
|
||
|
k-point ** : 0.0000 0.0000 0.4444 plane waves: 1049
|
||
|
k-point ** : 0.1111 0.0000 0.4444 plane waves: 1047
|
||
|
k-point ** : 0.2222 0.0000 0.4444 plane waves: 1042
|
||
|
k-point ** : 0.3333 0.0000 0.4444 plane waves: 1050
|
||
|
k-point ** : 0.4444 0.0000 0.4444 plane waves: 1041
|
||
|
k-point ** : 0.0000 0.1111 0.4444 plane waves: 1051
|
||
|
k-point ** : 0.1111 0.1111 0.4444 plane waves: 1046
|
||
|
k-point ** : 0.2222 0.1111 0.4444 plane waves: 1043
|
||
|
k-point ** : 0.3333 0.1111 0.4444 plane waves: 1035
|
||
|
k-point ** : 0.4444 0.1111 0.4444 plane waves: 1036
|
||
|
k-point ** : 0.0000 0.2222 0.4444 plane waves: 1039
|
||
|
k-point ** : 0.1111 0.2222 0.4444 plane waves: 1040
|
||
|
k-point ** : 0.2222 0.2222 0.4444 plane waves: 1039
|
||
|
k-point ** : 0.3333 0.2222 0.4444 plane waves: 1034
|
||
|
k-point ** : 0.4444 0.2222 0.4444 plane waves: 1031
|
||
|
k-point ** : 0.0000 0.3333 0.4444 plane waves: 1036
|
||
|
k-point ** : 0.1111 0.3333 0.4444 plane waves: 1039
|
||
|
k-point ** : 0.2222 0.3333 0.4444 plane waves: 1031
|
||
|
k-point ** : 0.3333 0.3333 0.4444 plane waves: 1035
|
||
|
k-point ** : 0.4444 0.3333 0.4444 plane waves: 1033
|
||
|
k-point ** : 0.0000 0.4444 0.4444 plane waves: 1023
|
||
|
k-point ** : 0.1111 0.4444 0.4444 plane waves: 1028
|
||
|
k-point ** : 0.2222 0.4444 0.4444 plane waves: 1030
|
||
|
k-point ** : 0.3333 0.4444 0.4444 plane waves: 1032
|
||
|
k-point ** : 0.4444 0.4444 0.4444 plane waves: 1042
|
||
|
|
||
|
maximum and minimum number of plane-waves per node : 1057 1023
|
||
|
|
||
|
maximum number of plane-waves: 1057
|
||
|
maximum index in each direction:
|
||
|
IXMAX= 6 IYMAX= 6 IZMAX= 6
|
||
|
IXMIN= -6 IYMIN= -6 IZMIN= -6
|
||
|
|
||
|
|
||
|
serial 3D FFT for wavefunctions
|
||
|
parallel 3D FFT for charge:
|
||
|
minimum data exchange during FFTs selected (reduces bandwidth)
|
||
|
|
||
|
|
||
|
total amount of memory used by VASP MPI-rank0 91863. kBytes
|
||
|
=======================================================================
|
||
|
|
||
|
base : 30000. kBytes
|
||
|
nonl-proj : 58839. kBytes
|
||
|
fftplans : 137. kBytes
|
||
|
grid : 506. kBytes
|
||
|
one-center: 77. kBytes
|
||
|
wavefun : 2304. kBytes
|
||
|
|
||
|
INWAV: cpu time 0.5560: real time 0.5587
|
||
|
Broyden mixing: mesh for mixing (old mesh)
|
||
|
NGX = 13 NGY = 13 NGZ = 13
|
||
|
(NGX = 36 NGY = 40 NGZ = 40)
|
||
|
gives a total of 2197 points
|
||
|
|
||
|
charge density for first step will be calculated from the start-wavefunctions
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Maximum index for augmentation-charges 894 (set IRDMAX)
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
initial charge from wavefunction
|
||
|
First call to EWALD: gamma= 0.460
|
||
|
Maximum number of real-space cells 3x 3x 3
|
||
|
Maximum number of reciprocal cells 3x 3x 3
|
||
|
|
||
|
FEWALD: cpu time 0.0080: real time 0.0054
|
||
|
|
||
|
|
||
|
--------------------------------------- Iteration 1( 1) ---------------------------------------
|
||
|
|
||
|
|
||
|
POTLOK: cpu time 0.0160: real time 0.0229
|
||
|
SETDIJ: cpu time 0.0040: real time 0.0055
|
||
|
EDDAV: cpu time 70.9880: real time 84.1709
|
||
|
BZINTS: Fermi energy: 5.261061; 33.000000 electrons
|
||
|
Band energy:-188.154906; BLOECHL correction: -0.038486
|
||
|
DOS: cpu time 0.3320: real time 0.3313
|
||
|
CHARGE: cpu time 0.4120: real time 0.4460
|
||
|
MIXING: cpu time 0.1920: real time 0.3706
|
||
|
--------------------------------------------
|
||
|
LOOP: cpu time 71.9440: real time 85.3472
|
||
|
|
||
|
eigenvalue-minimisations : 4064
|
||
|
total energy-change (2. order) :-0.3905207E+02 (-0.4690636E-12)
|
||
|
number of electron 33.0000030 magnetization
|
||
|
augmentation part 4.1387764 magnetization
|
||
|
|
||
|
Broyden mixing:
|
||
|
rms(total) = 0.86362E-08 rms(broyden)= 0.86344E-08
|
||
|
rms(prec ) = 0.13474E-07
|
||
|
weight for this iteration 100.00
|
||
|
|
||
|
Free energy of the ion-electron system (eV)
|
||
|
---------------------------------------------------
|
||
|
alpha Z PSCENC = 183.49449753
|
||
|
Ewald energy TEWEN = -2042.11782376
|
||
|
-Hartree energ DENC = -430.38794078
|
||
|
-exchange EXHF = 0.00000000
|
||
|
-V(xc)+E(xc) XCENC = 76.33925203
|
||
|
PAW double counting = 3745.73341853 -3694.64378034
|
||
|
entropy T*S EENTRO = 0.00000000
|
||
|
eigenvalues EBANDS = -188.15490605
|
||
|
atomic energy EATOM = 2310.68521368
|
||
|
Solvation Ediel_sol = 0.00000000
|
||
|
---------------------------------------------------
|
||
|
free energy TOTEN = -39.05206917 eV
|
||
|
|
||
|
energy without entropy = -39.05206917 energy(sigma->0) = -39.05206917
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
--------------------------------------- Iteration 1( 2) ---------------------------------------
|
||
|
|
||
|
|
||
|
POTLOK: cpu time 0.1320: real time 0.1648
|
||
|
SETDIJ: cpu time 0.0040: real time 0.0038
|
||
|
EDDAV: cpu time 56.5560: real time 68.7315
|
||
|
BZINTS: Fermi energy: 5.261061; 33.000000 electrons
|
||
|
Band energy:-188.154906; BLOECHL correction: -0.038486
|
||
|
DOS: cpu time 0.3040: real time 0.3054
|
||
|
--------------------------------------------
|
||
|
LOOP: cpu time 56.9960: real time 69.2055
|
||
|
|
||
|
eigenvalue-minimisations : 4096
|
||
|
total energy-change (2. order) :-0.5138645E-10 (-0.1910174E-13)
|
||
|
number of electron 33.0000030 magnetization
|
||
|
augmentation part 4.1387764 magnetization
|
||
|
|
||
|
Free energy of the ion-electron system (eV)
|
||
|
---------------------------------------------------
|
||
|
alpha Z PSCENC = 183.49449753
|
||
|
Ewald energy TEWEN = -2042.11782376
|
||
|
-Hartree energ DENC = -430.38794095
|
||
|
-exchange EXHF = 0.00000000
|
||
|
-V(xc)+E(xc) XCENC = 76.33925205
|
||
|
PAW double counting = 3745.73341663 -3694.64377845
|
||
|
entropy T*S EENTRO = 0.00000000
|
||
|
eigenvalues EBANDS = -188.15490590
|
||
|
atomic energy EATOM = 2310.68521368
|
||
|
Solvation Ediel_sol = 0.00000000
|
||
|
---------------------------------------------------
|
||
|
free energy TOTEN = -39.05206917 eV
|
||
|
|
||
|
energy without entropy = -39.05206917 energy(sigma->0) = -39.05206917
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
average (electrostatic) potential at core
|
||
|
the test charge radii are 1.1929 1.2064 0.7215
|
||
|
(the norm of the test charge is 1.0000)
|
||
|
1 -35.1506 2 -42.3222 3 -70.4184 4 -70.7675 5 -70.6241
|
||
|
|
||
|
|
||
|
|
||
|
E-fermi : 5.2611 XC(G=0): -11.4073 alpha+bet :-13.3736
|
||
|
|
||
|
|
||
|
k-point 1 : 0.0000 0.0000 0.0000
|
||
|
band No. band energies occupation
|
||
|
1 -29.2435 2.00000
|
||
|
2 -14.4213 2.00000
|
||
|
3 -13.3086 2.00000
|
||
|
4 -13.0696 2.00000
|
||
|
5 -11.2852 2.00000
|
||
|
6 -11.2352 2.00000
|
||
|
7 -11.2038 2.00000
|
||
|
8 0.0758 2.00000
|
||
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|
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|
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|
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|
||
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||
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|
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|
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|
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|
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|
||
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|
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|
||
|
1 -29.2290 2.00000
|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2171 2.00000
|
||
|
2 -14.4077 2.00000
|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
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|
||
|
|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2093 2.00000
|
||
|
2 -14.4586 2.00000
|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
||
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||
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||
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||
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||
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||
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|
||
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|
||
|
|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2401 2.00000
|
||
|
2 -14.4197 2.00000
|
||
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
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|
||
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|
||
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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|
||
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||
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||
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|
||
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|
||
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|
||
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|
||
|
|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2360 2.00000
|
||
|
2 -14.3893 2.00000
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||
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|
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|
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|
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|
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|
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|
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|
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|
||
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||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
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|
||
|
|
||
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|
||
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|
||
|
1 -29.2258 2.00000
|
||
|
2 -14.3435 2.00000
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||
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|
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|
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|
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|
||
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|
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|
||
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|
||
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||
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||
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|
||
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||
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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|
||
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|
||
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|
||
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|
||
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|
||
|
|
||
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|
||
|
band No. band energies occupation
|
||
|
1 -29.2142 2.00000
|
||
|
2 -14.3532 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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||
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||
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||
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||
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||
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||
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
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|
||
|
band No. band energies occupation
|
||
|
1 -29.2065 2.00000
|
||
|
2 -14.3915 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 11 : 0.0000 0.2222 0.0000
|
||
|
band No. band energies occupation
|
||
|
1 -29.2313 2.00000
|
||
|
2 -14.4396 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 12 : 0.1111 0.2222 0.0000
|
||
|
band No. band energies occupation
|
||
|
1 -29.2275 2.00000
|
||
|
2 -14.3919 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
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|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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||
|
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|
||
|
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|
||
|
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||
|
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||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
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|
||
|
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|
||
|
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|
||
|
2 -14.2842 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
16 2.4797 2.00000
|
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|
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|
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|
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|
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|
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|
||
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
||
|
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|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
||
|
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|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
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||
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|
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|
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|
||
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|
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|
||
|
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|
||
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
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|
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|
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|
||
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|
||
|
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|
||
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|
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|
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|
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|
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|
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|
||
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|
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|
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|
||
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|
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|
||
|
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|
||
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|
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|
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|
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|
||
|
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|
||
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|
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|
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|
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|
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|
||
|
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|
||
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|
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|
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|
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|
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|
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|
||
|
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|
||
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|
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|
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|
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|
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||
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|
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|
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|
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|
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||
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|
||
|
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|
||
|
|
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|
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|
||
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
|
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|
||
|
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|
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|
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|
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|
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||
|
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||
|
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|
||
|
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|
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|
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|
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|
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|
||
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||
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|
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|
||
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|
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band No. band energies occupation
|
||
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1 -29.2369 2.00000
|
||
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|
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|
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|
||
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|
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2266 2.00000
|
||
|
2 -14.3614 2.00000
|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2149 2.00000
|
||
|
2 -14.3659 2.00000
|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2073 2.00000
|
||
|
2 -14.4024 2.00000
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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||
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||
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||
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||
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|
||
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2375 2.00000
|
||
|
2 -14.4302 2.00000
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|
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|
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|
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|
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|
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|
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||
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|
||
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|
||
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||
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|
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2336 2.00000
|
||
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2 -14.3942 2.00000
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||
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|
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|
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|
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||
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||
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|
||
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|
||
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|
||
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||
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||
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|
||
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2235 2.00000
|
||
|
2 -14.3288 2.00000
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||
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|
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|
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|
||
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|
||
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||
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|
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||
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||
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|
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|
||
|
|
||
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|
||
|
band No. band energies occupation
|
||
|
1 -29.2120 2.00000
|
||
|
2 -14.3121 2.00000
|
||
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|
||
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4 -13.0846 2.00000
|
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|
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|
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|
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|
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|
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|
||
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|
||
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||
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||
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|
||
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|
||
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|
||
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|
||
|
|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2045 2.00000
|
||
|
2 -14.3359 2.00000
|
||
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|
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|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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||
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|
||
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|
||
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|
||
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||
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||
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||
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||
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||
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||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
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k-point 36 : 0.0000 0.2222 0.1111
|
||
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band No. band energies occupation
|
||
|
1 -29.2290 2.00000
|
||
|
2 -14.4250 2.00000
|
||
|
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|
||
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
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||
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||
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||
|
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||
|
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|
||
|
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|
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||
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||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 37 : 0.1111 0.2222 0.1111
|
||
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band No. band energies occupation
|
||
|
1 -29.2252 2.00000
|
||
|
2 -14.3752 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
|
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|
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|
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|
||
|
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|
||
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
|
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||
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||
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||
|
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||
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||
|
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|
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|
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|
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|
||
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|
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|
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|
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|
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|
||
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|
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band No. band energies occupation
|
||
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|
||
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.1974 2.00000
|
||
|
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|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
|
|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2192 2.00000
|
||
|
2 -14.4592 2.00000
|
||
|
3 -13.2544 2.00000
|
||
|
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|
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|
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|
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|
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|
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|
||
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|
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|
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|
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|
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|
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|
||
|
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
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|
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|
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|
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|
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|
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|
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
32 21.5325 0.00000
|
||
|
|
||
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k-point 42 : 0.1111 0.3333 0.1111
|
||
|
band No. band energies occupation
|
||
|
1 -29.2156 2.00000
|
||
|
2 -14.3938 2.00000
|
||
|
3 -13.2799 2.00000
|
||
|
4 -13.1570 2.00000
|
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|
5 -11.2232 2.00000
|
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6 -11.0975 2.00000
|
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|
7 -10.7776 2.00000
|
||
|
8 -1.0326 2.00000
|
||
|
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|
||
|
10 0.0765 2.00000
|
||
|
11 0.4471 2.00000
|
||
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|
||
|
13 1.6232 2.00000
|
||
|
14 2.0362 2.00000
|
||
|
15 2.0771 2.00000
|
||
|
16 2.3340 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
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|
||
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|
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|
||
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|
||
|
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|
||
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|
||
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|
||
|
|
||
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k-point 43 : 0.2222 0.3333 0.1111
|
||
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band No. band energies occupation
|
||
|
1 -29.2065 2.00000
|
||
|
2 -14.2206 2.00000
|
||
|
3 -13.3697 2.00000
|
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|
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|
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|
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|
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|
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|
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|
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|
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11 -0.0490 2.00000
|
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|
||
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|
||
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|
||
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|
||
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16 2.5562 2.00000
|
||
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.1961 2.00000
|
||
|
2 -14.0116 2.00000
|
||
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|
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4 -13.0785 2.00000
|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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|
||
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|
||
|
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|
||
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|
||
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|
||
|
|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.1893 2.00000
|
||
|
2 -13.8836 2.00000
|
||
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|
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|
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|
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|
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|
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|
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|
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|
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||
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||
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|
||
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|
||
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||
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||
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||
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||
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|
||
|
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||
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|
||
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||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 46 : 0.0000 0.4444 0.1111
|
||
|
band No. band energies occupation
|
||
|
1 -29.2128 2.00000
|
||
|
2 -14.5002 2.00000
|
||
|
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|
||
|
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|
||
|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
|
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|
||
|
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|
||
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|
||
|
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 47 : 0.1111 0.4444 0.1111
|
||
|
band No. band energies occupation
|
||
|
1 -29.2093 2.00000
|
||
|
2 -14.4266 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
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|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 48 : 0.2222 0.4444 0.1111
|
||
|
band No. band energies occupation
|
||
|
1 -29.2005 2.00000
|
||
|
2 -14.2212 2.00000
|
||
|
3 -13.3129 2.00000
|
||
|
4 -13.1071 2.00000
|
||
|
5 -11.2555 2.00000
|
||
|
6 -11.0122 2.00000
|
||
|
7 -10.8166 2.00000
|
||
|
8 -1.3700 2.00000
|
||
|
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|
||
|
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|
||
|
11 -0.0344 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 49 : 0.3333 0.4444 0.1111
|
||
|
band No. band energies occupation
|
||
|
1 -29.1905 2.00000
|
||
|
2 -13.9309 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 50 : 0.4444 0.4444 0.1111
|
||
|
band No. band energies occupation
|
||
|
1 -29.1840 2.00000
|
||
|
2 -13.6430 2.00000
|
||
|
3 -13.4945 2.00000
|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
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|
||
|
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|
||
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.1923 2.00000
|
||
|
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||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
||
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.2136 2.00000
|
||
|
2 -14.3552 2.00000
|
||
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|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
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||
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||
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
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k-point 67 : 0.1111 0.3333 0.2222
|
||
|
band No. band energies occupation
|
||
|
1 -29.2101 2.00000
|
||
|
2 -14.2897 2.00000
|
||
|
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|
||
|
4 -13.1817 2.00000
|
||
|
5 -11.2050 2.00000
|
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6 -11.0287 2.00000
|
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|
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|
||
|
8 -1.0942 2.00000
|
||
|
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|
||
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|
||
|
11 0.1050 2.00000
|
||
|
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|
||
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|
||
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|
||
|
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
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|
||
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||
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|
||
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|
||
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|
||
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|
||
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|
||
|
|
||
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k-point 68 : 0.2222 0.3333 0.2222
|
||
|
band No. band energies occupation
|
||
|
1 -29.2012 2.00000
|
||
|
2 -14.1152 2.00000
|
||
|
3 -13.3382 2.00000
|
||
|
4 -13.1599 2.00000
|
||
|
5 -11.2664 2.00000
|
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|
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|
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|
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|
||
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
|
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
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|
||
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|
||
|
|
||
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|
||
|
band No. band energies occupation
|
||
|
1 -29.1910 2.00000
|
||
|
2 -13.8991 2.00000
|
||
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|
||
|
4 -13.0934 2.00000
|
||
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|
||
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|
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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|
||
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|
||
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||
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||
|
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||
|
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|
||
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|
||
|
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|
||
|
|
||
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|
||
|
band No. band energies occupation
|
||
|
1 -29.1844 2.00000
|
||
|
2 -13.7435 2.00000
|
||
|
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|
||
|
4 -13.0440 2.00000
|
||
|
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|
||
|
6 -11.1264 2.00000
|
||
|
7 -11.0075 2.00000
|
||
|
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|
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|
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
|
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||
|
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|
||
|
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||
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||
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||
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||
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||
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|
||
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|
||
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||
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
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|
||
|
band No. band energies occupation
|
||
|
1 -29.2075 2.00000
|
||
|
2 -14.3496 2.00000
|
||
|
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|
||
|
4 -13.1994 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 72 : 0.1111 0.4444 0.2222
|
||
|
band No. band energies occupation
|
||
|
1 -29.2041 2.00000
|
||
|
2 -14.2774 2.00000
|
||
|
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|
||
|
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|
||
|
5 -11.2215 2.00000
|
||
|
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|
||
|
7 -10.7457 2.00000
|
||
|
8 -1.3844 2.00000
|
||
|
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|
||
|
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|
||
|
11 0.1280 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 73 : 0.2222 0.4444 0.2222
|
||
|
band No. band energies occupation
|
||
|
1 -29.1954 2.00000
|
||
|
2 -14.0763 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
8 -1.3941 2.00000
|
||
|
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|
||
|
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|
||
|
11 -0.1984 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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||
|
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||
|
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||
|
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||
|
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||
|
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||
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||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 74 : 0.3333 0.4444 0.2222
|
||
|
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|
||
|
1 -29.1856 2.00000
|
||
|
2 -13.7962 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
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|
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|
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|
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|
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|
||
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|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
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|
||
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|
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|
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|
||
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|
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|
||
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|
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|
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|
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|
||
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|
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|
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|
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|
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|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
||
|
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|
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|
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|
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|
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|
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|
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|
||
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1 -29.1800 2.00000
|
||
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|
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|
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|
||
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|
||
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band No. band energies occupation
|
||
|
1 -29.1737 2.00000
|
||
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||
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|
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|
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|
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|
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|
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|
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|
||
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|
||
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|
||
|
|
||
|
k-point 101 : 0.0000 0.0000 0.4444
|
||
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band No. band energies occupation
|
||
|
1 -29.2220 2.00000
|
||
|
2 -14.6525 2.00000
|
||
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|
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|
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|
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|
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|
||
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|
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|
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|
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||
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||
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|
||
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|
||
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|
||
|
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|
||
|
|
||
|
k-point 102 : 0.1111 0.0000 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.2184 2.00000
|
||
|
2 -14.5804 2.00000
|
||
|
3 -13.2693 2.00000
|
||
|
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|
||
|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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||
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|
||
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||
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|
||
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||
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||
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
|
32 21.1378 0.00000
|
||
|
|
||
|
k-point 103 : 0.2222 0.0000 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.2093 2.00000
|
||
|
2 -14.3801 2.00000
|
||
|
3 -13.2815 2.00000
|
||
|
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|
||
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5 -11.1573 2.00000
|
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|
||
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7 -10.8131 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
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11 0.0895 2.00000
|
||
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|
||
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|
||
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|
||
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15 1.8716 2.00000
|
||
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16 2.5963 2.00000
|
||
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|
||
|
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|
||
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||
|
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||
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||
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||
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||
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||
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||
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|
||
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||
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|
||
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|
||
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|
||
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|
||
|
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|
||
|
|
||
|
k-point 104 : 0.3333 0.0000 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.1990 2.00000
|
||
|
2 -14.0974 2.00000
|
||
|
3 -13.4087 2.00000
|
||
|
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|
||
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5 -11.1303 2.00000
|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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11 0.1064 2.00000
|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
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|
||
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|
||
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|
||
|
|
||
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k-point 105 : 0.4444 0.0000 0.4444
|
||
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band No. band energies occupation
|
||
|
1 -29.1923 2.00000
|
||
|
2 -13.8076 2.00000
|
||
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3 -13.5365 2.00000
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||
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5 -11.1124 2.00000
|
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|
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|
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|
||
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|
||
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|
||
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||
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||
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|
||
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|
||
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|
||
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|
||
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||
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|
||
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||
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||
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||
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||
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||
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||
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||
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|
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||
|
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|
||
|
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|
||
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|
||
|
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|
||
|
|
||
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k-point 106 : 0.0000 0.1111 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.2190 2.00000
|
||
|
2 -14.5900 2.00000
|
||
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|
||
|
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|
||
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5 -11.1508 2.00000
|
||
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|
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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|
||
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|
||
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|
||
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|
||
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|
||
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||
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||
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||
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||
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||
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||
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||
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||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
32 21.2355 0.00000
|
||
|
|
||
|
k-point 107 : 0.1111 0.1111 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.2155 2.00000
|
||
|
2 -14.5182 2.00000
|
||
|
3 -13.2648 2.00000
|
||
|
4 -13.0927 2.00000
|
||
|
5 -11.2192 2.00000
|
||
|
6 -11.0251 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
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|
||
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|
||
|
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|
||
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|
||
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|
||
|
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|
||
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|
||
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 108 : 0.2222 0.1111 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.2065 2.00000
|
||
|
2 -14.3188 2.00000
|
||
|
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|
||
|
4 -13.1932 2.00000
|
||
|
5 -11.2383 2.00000
|
||
|
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|
||
|
7 -10.8415 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 109 : 0.3333 0.1111 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.1963 2.00000
|
||
|
2 -14.0375 2.00000
|
||
|
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|
||
|
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|
||
|
5 -11.2084 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 110 : 0.4444 0.1111 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.1896 2.00000
|
||
|
2 -13.7496 2.00000
|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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||
|
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|
||
|
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||
|
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||
|
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||
|
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||
|
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|
||
|
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||
|
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||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
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|
||
|
|
||
|
k-point 111 : 0.0000 0.2222 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.2115 2.00000
|
||
|
2 -14.4158 2.00000
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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||
|
9 -0.8892 2.00000
|
||
|
10 -0.8522 2.00000
|
||
|
11 -0.3264 2.00000
|
||
|
12 -0.1600 2.00000
|
||
|
13 -0.0228 2.00000
|
||
|
14 2.4553 2.00000
|
||
|
15 2.4884 2.00000
|
||
|
16 3.1483 2.00000
|
||
|
17 6.1689 0.00000
|
||
|
18 6.3424 0.00000
|
||
|
19 6.4512 0.00000
|
||
|
20 9.0242 0.00000
|
||
|
21 10.1768 0.00000
|
||
|
22 11.1183 0.00000
|
||
|
23 11.8008 0.00000
|
||
|
24 12.0001 0.00000
|
||
|
25 12.2116 0.00000
|
||
|
26 13.4138 0.00000
|
||
|
27 15.0016 0.00000
|
||
|
28 17.0143 0.00000
|
||
|
29 17.1910 0.00000
|
||
|
30 19.2385 0.00000
|
||
|
31 19.6671 0.00000
|
||
|
32 19.7165 0.00000
|
||
|
|
||
|
k-point 124 : 0.3333 0.4444 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.1763 2.00000
|
||
|
2 -13.4501 2.00000
|
||
|
3 -13.2156 2.00000
|
||
|
4 -13.1085 2.00000
|
||
|
5 -11.4714 2.00000
|
||
|
6 -11.2978 2.00000
|
||
|
7 -11.2312 2.00000
|
||
|
8 -1.5505 2.00000
|
||
|
9 -1.0276 2.00000
|
||
|
10 -0.8042 2.00000
|
||
|
11 -0.6532 2.00000
|
||
|
12 -0.5153 2.00000
|
||
|
13 -0.3408 2.00000
|
||
|
14 2.9321 2.00000
|
||
|
15 2.9827 2.00000
|
||
|
16 3.1978 2.00000
|
||
|
17 6.4486 0.00000
|
||
|
18 6.5271 0.00000
|
||
|
19 6.5758 0.00000
|
||
|
20 9.8822 0.00000
|
||
|
21 10.2505 0.00000
|
||
|
22 10.8526 0.00000
|
||
|
23 11.0929 0.00000
|
||
|
24 11.3023 0.00000
|
||
|
25 12.7653 0.00000
|
||
|
26 13.2387 0.00000
|
||
|
27 14.5488 0.00000
|
||
|
28 17.6668 0.00000
|
||
|
29 17.8497 0.00000
|
||
|
30 19.1676 0.00000
|
||
|
31 19.8371 0.00000
|
||
|
32 20.4067 0.00000
|
||
|
|
||
|
k-point 125 : 0.4444 0.4444 0.4444
|
||
|
band No. band energies occupation
|
||
|
1 -29.1701 2.00000
|
||
|
2 -13.2555 2.00000
|
||
|
3 -13.1331 2.00000
|
||
|
4 -12.9797 2.00000
|
||
|
5 -11.5349 2.00000
|
||
|
6 -11.4835 2.00000
|
||
|
7 -11.4237 2.00000
|
||
|
8 -1.8005 2.00000
|
||
|
9 -1.2670 2.00000
|
||
|
10 -0.8152 2.00000
|
||
|
11 -0.7803 2.00000
|
||
|
12 -0.5203 2.00000
|
||
|
13 -0.3268 2.00000
|
||
|
14 3.1772 2.00000
|
||
|
15 3.2221 2.00000
|
||
|
16 3.2831 2.00000
|
||
|
17 6.5774 0.00000
|
||
|
18 6.6696 0.00000
|
||
|
19 6.7641 0.00000
|
||
|
20 10.0615 0.00000
|
||
|
21 10.5129 0.00000
|
||
|
22 10.6198 0.00000
|
||
|
23 10.8194 0.00000
|
||
|
24 10.8764 0.00000
|
||
|
25 13.0137 0.00000
|
||
|
26 13.3849 0.00000
|
||
|
27 14.3615 0.00000
|
||
|
28 18.1257 0.00000
|
||
|
29 18.3136 0.00000
|
||
|
30 18.3212 0.00000
|
||
|
31 20.0815 0.00000
|
||
|
32 20.5579 0.00000
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
soft charge-density along one line, spin component 1
|
||
|
0 1 2 3 4 5 6 7 8 9
|
||
|
total charge-density along one line
|
||
|
|
||
|
pseudopotential strength for first ion, spin component: 1
|
||
|
-11.670 -2.368 -0.000 0.000 -0.000 -0.000 0.000 -0.000
|
||
|
-2.368 -2.069 -0.000 0.000 -0.000 -0.000 0.000 0.000
|
||
|
-0.000 -0.000 -14.750 0.000 -0.000 -14.473 0.000 -0.000
|
||
|
0.000 0.000 0.000 -14.751 -0.000 0.000 -14.475 -0.000
|
||
|
-0.000 -0.000 -0.000 -0.000 -14.750 -0.000 -0.000 -14.473
|
||
|
-0.000 -0.000 -14.473 0.000 -0.000 -14.201 0.000 -0.000
|
||
|
0.000 0.000 0.000 -14.475 -0.000 0.000 -14.202 -0.000
|
||
|
-0.000 0.000 -0.000 -0.000 -14.473 -0.000 -0.000 -14.201
|
||
|
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
||
|
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
|
||
|
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
-0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000
|
||
|
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000
|
||
|
-0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
|
||
|
0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000
|
||
|
-0.001 -0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
-0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
|
||
|
0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 0.000
|
||
|
total augmentation occupancy for first ion, spin component: 1
|
||
|
1.998 -0.016 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.002 0.000 0.001 0.000 0.000 0.002
|
||
|
-0.016 0.390 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.076 0.000 0.023 0.000 0.000 0.041
|
||
|
0.000 0.000 8.906 0.000 -0.000 -7.304 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
0.000 0.000 0.000 8.373 0.000 0.000 -6.799 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
0.000 0.000 0.000 0.000 9.087 -0.000 0.000 -7.481 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
0.000 0.000 -7.304 0.000 -0.000 7.739 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
0.000 0.000 0.000 -6.799 0.000 0.000 7.264 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
0.000 0.000 -0.000 0.000 -7.481 0.000 0.000 7.913 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
||
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 6.032 0.000 0.000 0.000 0.000 -3.351 0.000 0.000
|
||
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 4.992 0.000 0.000 0.000 0.000 -2.781 0.000
|
||
|
-0.002 -0.076 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 3.674 0.000 0.114 -0.000 0.000 -2.031
|
||
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 5.353 0.000 0.000 0.000 0.000
|
||
|
0.001 0.023 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 0.114 0.000 3.164 0.000 0.000 -0.062
|
||
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -3.351 0.000 -0.000 0.000 0.000 1.864 0.000 0.000
|
||
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -2.781 0.000 0.000 0.000 0.000 1.551 0.000
|
||
|
0.002 0.041 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -2.031 0.000 -0.062 0.000 0.000 1.125
|
||
|
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -2.978 0.000 0.000 -0.000 0.000
|
||
|
-0.001 -0.012 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.062 0.000 -1.753 -0.000 0.000 0.034
|
||
|
|
||
|
|
||
|
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
|
||
|
total charge
|
||
|
|
||
|
# of ion s p d tot
|
||
|
------------------------------------------
|
||
|
1 1.999 5.793 0.213 8.005
|
||
|
2 0.541 1.074 3.604 5.219
|
||
|
3 1.586 3.470 0.000 5.056
|
||
|
4 1.593 3.491 0.000 5.084
|
||
|
5 1.590 3.482 0.000 5.072
|
||
|
--------------------------------------------------
|
||
|
tot 7.308 17.309 3.817 28.434
|
||
|
|
||
|
CHARGE: cpu time 0.0520: real time 0.0513
|
||
|
FORLOC: cpu time 0.0000: real time 0.0004
|
||
|
FORNL : cpu time 0.1600: real time 0.1602
|
||
|
STRESS: cpu time 2.6440: real time 2.6433
|
||
|
FORCOR: cpu time 0.0040: real time 0.0046
|
||
|
FORHAR: cpu time 0.0000: real time 0.0013
|
||
|
MIXING: cpu time 0.0000: real time 0.0047
|
||
|
OFIELD: cpu time 0.0000: real time 0.0000
|
||
|
|
||
|
FORCE on cell =-STRESS in cart. coord. units (eV):
|
||
|
Direction XX YY ZZ XY YZ ZX
|
||
|
--------------------------------------------------------------------------------------
|
||
|
Alpha Z 183.49450 183.49450 183.49450
|
||
|
Ewald -664.48188 -677.49512 -700.14273 0.00000 -0.00000 -0.00000
|
||
|
Hartree 147.61251 144.64573 138.12970 -0.00000 -0.00000 -0.00000
|
||
|
E(xc) -151.35146 -151.19019 -151.00179 -0.00000 0.00000 -0.00000
|
||
|
Local -9.58924 5.69972 34.45300 -0.00000 -0.00000 0.00000
|
||
|
n-local -117.49893 -118.41494 -119.53019 -0.68941 -0.48054 -0.55049
|
||
|
augment 42.28486 42.48290 42.72356 0.00000 0.00000 -0.00000
|
||
|
Kinetic 569.93723 569.57297 568.74877 -2.19085 -1.98362 -2.06201
|
||
|
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
-------------------------------------------------------------------------------------
|
||
|
Total 0.40759 -1.20443 -3.12519 0.00000 0.00000 0.00000
|
||
|
in kB 11.38487 -33.64242 -87.29361 0.00000 0.00000 0.00000
|
||
|
external pressure = -36.52 kB Pullay stress = 0.00 kB
|
||
|
|
||
|
|
||
|
VOLUME and BASIS-vectors are now :
|
||
|
-----------------------------------------------------------------------------
|
||
|
energy-cutoff : 400.00
|
||
|
volume of cell : 57.36
|
||
|
direct lattice vectors reciprocal lattice vectors
|
||
|
3.770000000 0.000000000 0.000000000 0.265251989 0.000000000 0.000000000
|
||
|
0.000000000 3.842090000 0.000000000 0.000000000 0.260275007 0.000000000
|
||
|
0.000000000 0.000000000 3.960000000 0.000000000 0.000000000 0.252525253
|
||
|
|
||
|
length of vectors
|
||
|
3.770000000 3.842090000 3.960000000 0.265251989 0.260275007 0.252525253
|
||
|
|
||
|
|
||
|
FORCES acting on ions
|
||
|
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
||
|
-----------------------------------------------------------------------------------------------
|
||
|
-.676E-14 0.656E-14 0.453E-14 0.436E-14 -.578E-14 -.388E-14 0.000E+00 0.000E+00 0.000E+00 0.312E-13 -.203E-14 -.161E-13
|
||
|
0.378E-13 0.634E-12 -.281E-12 -.530E-14 -.186E-14 -.105E-14 0.000E+00 0.000E+00 0.000E+00 -.122E-13 0.370E-14 0.504E-14
|
||
|
0.171E-12 0.668E-13 0.161E-12 -.128E-13 -.113E-14 0.201E-14 0.000E+00 0.000E+00 0.000E+00 -.159E-13 0.142E-13 -.755E-14
|
||
|
-.132E-13 0.683E-13 0.587E-13 0.439E-14 0.676E-14 0.349E-14 0.000E+00 0.000E+00 0.000E+00 0.302E-13 0.994E-14 0.139E-13
|
||
|
0.172E-12 0.140E-13 -.672E-12 0.100E-13 0.122E-14 -.165E-15 0.000E+00 0.000E+00 0.000E+00 -.190E-13 -.825E-14 0.969E-14
|
||
|
-----------------------------------------------------------------------------------------------
|
||
|
0.361E-12 0.790E-12 -.728E-12 0.734E-15 -.795E-15 0.409E-15 0.000E+00 0.000E+00 0.000E+00 0.144E-13 0.175E-13 0.502E-14
|
||
|
|
||
|
|
||
|
POSITION TOTAL-FORCE (eV/Angst)
|
||
|
-----------------------------------------------------------------------------------
|
||
|
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
|
||
|
1.88500 1.92104 1.98000 0.000000 0.000000 0.000000
|
||
|
1.88500 1.92104 0.00000 0.000000 0.000000 0.000000
|
||
|
0.00000 1.92104 1.98000 0.000000 0.000000 0.000000
|
||
|
1.88500 0.00000 1.98000 0.000000 0.000000 0.000000
|
||
|
-----------------------------------------------------------------------------------
|
||
|
total drift: 0.000000 0.000000 -0.000000
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
|
||
|
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
||
|
---------------------------------------------------
|
||
|
free energy TOTEN = -39.05206917 eV
|
||
|
|
||
|
energy without entropy= -39.05206917 energy(sigma->0) = -39.05206917
|
||
|
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
POTLOK: cpu time 0.0120: real time 0.0094
|
||
|
|
||
|
|
||
|
--------------------------------------------------------------------------------------------------------
|
||
|
|
||
|
|
||
|
writing wavefunctions
|
||
|
LOOP+: cpu time 689.8280: real time 809.9814
|
||
|
4ORBIT: cpu time 0.0000: real time 0.0000
|
||
|
|
||
|
|
||
|
|
||
|
total charge
|
||
|
|
||
|
# of ion s p d tot
|
||
|
------------------------------------------
|
||
|
1 1.999 5.793 0.213 8.005
|
||
|
2 0.541 1.074 3.604 5.219
|
||
|
3 1.586 3.470 0.000 5.056
|
||
|
4 1.593 3.491 0.000 5.084
|
||
|
5 1.590 3.482 0.000 5.072
|
||
|
--------------------------------------------------
|
||
|
tot 7.308 17.309 3.817 28.434
|
||
|
|
||
|
BZINTS: Fermi energy: 5.261061; 33.000000 electrons
|
||
|
Band energy:-188.154906; BLOECHL correction: -0.038486
|
||
|
|
||
|
total amount of memory used by VASP MPI-rank0 91863. kBytes
|
||
|
=======================================================================
|
||
|
|
||
|
base : 30000. kBytes
|
||
|
nonl-proj : 58839. kBytes
|
||
|
fftplans : 137. kBytes
|
||
|
grid : 506. kBytes
|
||
|
one-center: 77. kBytes
|
||
|
wavefun : 2304. kBytes
|
||
|
|
||
|
|
||
|
|
||
|
General timing and accounting informations for this job:
|
||
|
========================================================
|
||
|
|
||
|
Total CPU time used (sec): 696.876
|
||
|
User time (sec): 678.260
|
||
|
System time (sec): 18.616
|
||
|
Elapsed time (sec): 818.243
|
||
|
|
||
|
Maximum memory used (kb): 200176.
|
||
|
Average memory used (kb): 0.
|
||
|
|
||
|
Minor page faults: 1170471
|
||
|
Major page faults: 36
|
||
|
Voluntary context switches: 1836
|