From c591fe351e2bfc18afcf58c78af8f0197de2028f Mon Sep 17 00:00:00 2001 From: Alexander Hampel Date: Thu, 5 Dec 2019 11:14:09 -0500 Subject: [PATCH] Removing examples from source code directories. --- .../converters/plovasp/examples/ce/.gitignore | 9 - python/converters/plovasp/examples/ce/INCAR | 49 - python/converters/plovasp/examples/ce/KPOINTS | 4 - python/converters/plovasp/examples/ce/POSCAR | 9 - python/converters/plovasp/examples/ce/POTCAR | 3011 ------- .../plovasp/examples/ce/U_matrix.py | 252 - .../plovasp/examples/ce/hf_solver.py | 335 - python/converters/plovasp/examples/ce/plo.cfg | 15 - .../plovasp/examples/ce/run_build.sh | 2 - .../plovasp/examples/ce/run_plovasp.sh | 2 - .../converters/plovasp/examples/ce/sc_dmft.py | 164 - .../converters/plovasp/examples/ce/sc_dmft.sh | 9 - python/converters/plovasp/examples/ce/subm.sh | 28 - .../plovasp/examples/ce/test_ham_hf.py | 437 - .../plovasp/examples/lunio3/.gitignore | 11 - .../converters/plovasp/examples/lunio3/INCAR | 39 - .../plovasp/examples/lunio3/KPOINTS | 4 - .../converters/plovasp/examples/lunio3/POSCAR | 28 - .../converters/plovasp/examples/lunio3/POTCAR | 7683 ---------------- .../plovasp/examples/lunio3/plo.cfg | 12 - .../plovasp/examples/lunio3/rot_dz2_dx2 | 18 - .../plovasp/examples/lunio3/rotations | 30 - .../plovasp/examples/lunio3/run_plovasp.sh | 2 - .../plovasp/examples/simple/.gitignore | 7 - .../converters/plovasp/examples/simple/INCAR | 42 - .../plovasp/examples/simple/KPOINTS | 4 - .../converters/plovasp/examples/simple/POSCAR | 10 - .../converters/plovasp/examples/simple/POTCAR | 2615 ------ .../plovasp/examples/simple/conv_example.py | 7 - .../plovasp/examples/simple/example.cfg | 7 - .../plovasp/examples/srvo3/.gitignore | 9 - .../converters/plovasp/examples/srvo3/INCAR | 43 - .../converters/plovasp/examples/srvo3/KPOINTS | 4 - .../converters/plovasp/examples/srvo3/POSCAR | 13 - .../converters/plovasp/examples/srvo3/POTCAR | 7739 ----------------- .../plovasp/examples/srvo3/conv_example.py | 51 - .../converters/plovasp/examples/srvo3/plo.cfg | 16 - .../plovasp/examples/srvo3/run_plovasp.sh | 2 - .../plovasp/examples/two_site/INCAR | 42 - .../plovasp/examples/two_site/KPOINTS | 4 - .../plovasp/examples/two_site/POSCAR | 11 - .../plovasp/examples/two_site/POTCAR | 2615 ------ .../plovasp/examples/two_site/example.cfg | 7 - 43 files changed, 25401 deletions(-) delete mode 100644 python/converters/plovasp/examples/ce/.gitignore delete mode 100644 python/converters/plovasp/examples/ce/INCAR delete mode 100644 python/converters/plovasp/examples/ce/KPOINTS delete mode 100644 python/converters/plovasp/examples/ce/POSCAR delete mode 100644 python/converters/plovasp/examples/ce/POTCAR delete mode 100644 python/converters/plovasp/examples/ce/U_matrix.py delete mode 100644 python/converters/plovasp/examples/ce/hf_solver.py delete mode 100644 python/converters/plovasp/examples/ce/plo.cfg delete mode 100755 python/converters/plovasp/examples/ce/run_build.sh delete mode 100755 python/converters/plovasp/examples/ce/run_plovasp.sh delete mode 100644 python/converters/plovasp/examples/ce/sc_dmft.py delete mode 100755 python/converters/plovasp/examples/ce/sc_dmft.sh delete mode 100644 python/converters/plovasp/examples/ce/subm.sh delete mode 100644 python/converters/plovasp/examples/ce/test_ham_hf.py delete mode 100644 python/converters/plovasp/examples/lunio3/.gitignore delete mode 100644 python/converters/plovasp/examples/lunio3/INCAR delete mode 100644 python/converters/plovasp/examples/lunio3/KPOINTS delete mode 100644 python/converters/plovasp/examples/lunio3/POSCAR delete mode 100644 python/converters/plovasp/examples/lunio3/POTCAR delete mode 100644 python/converters/plovasp/examples/lunio3/plo.cfg delete mode 100644 python/converters/plovasp/examples/lunio3/rot_dz2_dx2 delete mode 100644 python/converters/plovasp/examples/lunio3/rotations delete mode 100755 python/converters/plovasp/examples/lunio3/run_plovasp.sh delete mode 100644 python/converters/plovasp/examples/simple/.gitignore delete mode 100644 python/converters/plovasp/examples/simple/INCAR delete mode 100644 python/converters/plovasp/examples/simple/KPOINTS delete mode 100644 python/converters/plovasp/examples/simple/POSCAR delete mode 100644 python/converters/plovasp/examples/simple/POTCAR delete mode 100644 python/converters/plovasp/examples/simple/conv_example.py delete mode 100644 python/converters/plovasp/examples/simple/example.cfg delete mode 100644 python/converters/plovasp/examples/srvo3/.gitignore delete mode 100644 python/converters/plovasp/examples/srvo3/INCAR delete mode 100644 python/converters/plovasp/examples/srvo3/KPOINTS delete mode 100644 python/converters/plovasp/examples/srvo3/POSCAR delete mode 100644 python/converters/plovasp/examples/srvo3/POTCAR delete mode 100644 python/converters/plovasp/examples/srvo3/conv_example.py delete mode 100644 python/converters/plovasp/examples/srvo3/plo.cfg delete mode 100755 python/converters/plovasp/examples/srvo3/run_plovasp.sh delete mode 100644 python/converters/plovasp/examples/two_site/INCAR delete mode 100644 python/converters/plovasp/examples/two_site/KPOINTS delete mode 100644 python/converters/plovasp/examples/two_site/POSCAR delete mode 100644 python/converters/plovasp/examples/two_site/POTCAR delete mode 100644 python/converters/plovasp/examples/two_site/example.cfg diff --git a/python/converters/plovasp/examples/ce/.gitignore b/python/converters/plovasp/examples/ce/.gitignore deleted file mode 100644 index bddea1c2..00000000 --- a/python/converters/plovasp/examples/ce/.gitignore +++ /dev/null @@ -1,9 +0,0 @@ -* -!.gitignore -!INCAR -!POSCAR -!POTCAR -!KPOINTS -!plo.cfg -!*.sh -!*.py diff --git a/python/converters/plovasp/examples/ce/INCAR b/python/converters/plovasp/examples/ce/INCAR deleted file mode 100644 index 5a61a0df..00000000 --- a/python/converters/plovasp/examples/ce/INCAR +++ /dev/null @@ -1,49 +0,0 @@ -ADDGRID = TRUE -AMIX = 0.1 -AMIN = 0.01 -BMIX = 0.0001 -#IMIX = 1 -#MIXFIRST = True -ALGO = NORMAL -EDIFF = 0.00001 -EDIFFG = -0.002 -EMAX = 13.0 -EMIN = -2.0 -ENCUT = 600 -ENAUG = 1100 -IBRION = -1 -ICHARG = 5 -ISIF = 4 -ISMEAR = 2 -ISPIN = 2 -ISYM = -1 -LASPH = TRUE -LCHARG = TRUE -LDAU = True -LDAUJ = 0 -LDAUL = 3 -LDAUTYPE = 2 -LDAUU = 0.0 -LDAUPRINT = 2 -LMAXMIX = 6 -LORBIT = 13 -LREAL = False -ROPT = 1e-3 1e-3 1e-3 -LWAVE = TRUE -MAGMOM = 1.1 -#NBANDS = 16 -NEDOS = 501 -NELM = 100 -NELMDL = -7 -NELMIN = 1 -NPAR = 4 -NSIM = 1 -NSW = 0 -POTIM = 0.4 -PREC = Accurate -SIGMA = 0.1 -SMASS = 0.5 -SYMPREC = 1.0e-6 - -# Projectors -LOCPROJ = 1 : f : Pr 1 diff --git a/python/converters/plovasp/examples/ce/KPOINTS b/python/converters/plovasp/examples/ce/KPOINTS deleted file mode 100644 index 1370e3ff..00000000 --- a/python/converters/plovasp/examples/ce/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -Automatic kpoint scheme -0 -Gamma -4 4 4 diff --git a/python/converters/plovasp/examples/ce/POSCAR b/python/converters/plovasp/examples/ce/POSCAR deleted file mode 100644 index 31a4bac2..00000000 --- a/python/converters/plovasp/examples/ce/POSCAR +++ /dev/null @@ -1,9 +0,0 @@ -gamma-Ce - 1.0 - 2.5790000000000000 2.5790000000000000 0.0000000000000000 - 0.0000000000000000 2.5790000000000000 2.5790000000000000 - 2.5790000000000000 0.0000000000000000 2.5790000000000000 - Ce - 1 -Direct - 0.0 0.0 0.0 diff --git a/python/converters/plovasp/examples/ce/POTCAR b/python/converters/plovasp/examples/ce/POTCAR deleted file mode 100644 index 1c666c3f..00000000 --- a/python/converters/plovasp/examples/ce/POTCAR +++ /dev/null @@ -1,3011 +0,0 @@ - PAW Ce 26Mar2009 - 12.0000000000000 - parameters from PSCTR are: - VRHFIN =Ce : [core=Kr4d] - LEXCH = CA - EATOM = 1067.1067 eV, 78.4301 Ry - - TITEL = PAW Ce 26Mar2009 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.800 partial core radius - POMASS = 140.115; ZVAL = 12.000 mass and valenz - RCORE = 2.700 outmost cutoff radius - RWIGS = 2.500; RWIGS = 1.323 wigner-seitz radius (au A) - ENMAX = 273.088; ENMIN = 204.816 eV - RCLOC = 1.810 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 580.196 - DEXC = 0.000 - RMAX = 2.749 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.810 radius for radial grids - RDEPT = 2.162 core radius for aug-charge - - Atomic configuration - 14 entries - n l j E occ. - 1 0 0.50 -40012.5569 2.0000 - 2 0 0.50 -6414.9631 2.0000 - 2 1 1.50 -5754.1130 6.0000 - 3 0 0.50 -1381.7874 2.0000 - 3 1 1.50 -1170.8585 6.0000 - 3 2 2.50 -869.4387 10.0000 - 4 0 0.50 -279.2642 2.0000 - 4 1 1.50 -210.1917 6.0000 - 4 2 2.50 -110.4498 10.0000 - 5 0 0.50 -40.5958 2.0000 - 6 0 0.50 -3.8774 2.0000 - 5 1 1.50 -23.2715 6.0000 - 5 2 2.50 -3.2029 1.0000 - 4 3 2.50 -5.7775 1.0000 - Description - l E TYP RCUT TYP RCUT - 0 -40.5957679 23 1.500 - 0 -3.8774239 23 2.300 - 1 -23.2714697 23 2.000 - 1 40.8174780 23 2.300 - 2 -3.2029236 23 2.500 - 2 13.6058260 23 2.500 - 3 -5.7774954 23 2.700 - 3 -5.8505052 23 2.700 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 225. 217. 213. 205. 201. 192. 183. 179. - 170. 162. 157. 149. 141. 132. 124. 117. - 109. 102. 95.1 85.3 79.2 73.4 65.2 60.2 - 55.5 49.0 43.1 39.5 34.6 30.2 26.3 22.8 - 19.7 17.1 14.7 12.6 10.3 8.76 7.05 5.97 - 4.76 3.76 2.95 2.29 1.77 1.35 1.02 0.703 - 0.517 0.349 0.234 0.172 0.121 0.910E-01 0.732E-01 0.669E-01 - 0.646E-01 0.635E-01 0.619E-01 0.587E-01 0.538E-01 0.474E-01 0.404E-01 0.322E-01 - 0.258E-01 0.198E-01 0.154E-01 0.127E-01 0.112E-01 0.107E-01 0.106E-01 0.105E-01 - 0.998E-02 0.907E-02 0.768E-02 0.631E-02 0.492E-02 0.389E-02 0.323E-02 0.297E-02 - 0.289E-02 0.285E-02 0.270E-02 0.240E-02 0.201E-02 0.162E-02 0.132E-02 0.113E-02 - 0.103E-02 0.982E-03 0.923E-03 0.844E-03 0.727E-03 0.610E-03 0.498E-03 0.427E-03 - 0.392E-03 0.380E-03 0.355E-03 0.309E-03 -END of PSCTR-controll parameters - local part - 69.9198615774202 - 0.17617501E+03 0.17614934E+03 0.17607232E+03 0.17594403E+03 0.17576462E+03 - 0.17553426E+03 0.17525318E+03 0.17492166E+03 0.17454003E+03 0.17410866E+03 - 0.17362797E+03 0.17309840E+03 0.17252046E+03 0.17189469E+03 0.17122165E+03 - 0.17050195E+03 0.16973625E+03 0.16892522E+03 0.16806959E+03 0.16717010E+03 - 0.16622754E+03 0.16524274E+03 0.16421656E+03 0.16314987E+03 0.16204360E+03 - 0.16089872E+03 0.15971620E+03 0.15849707E+03 0.15724236E+03 0.15595315E+03 - 0.15463053E+03 0.15327563E+03 0.15188959E+03 0.15047357E+03 0.14902875E+03 - 0.14755632E+03 0.14605750E+03 0.14453351E+03 0.14298558E+03 0.14141495E+03 - 0.13982289E+03 0.13821063E+03 0.13657946E+03 0.13493064E+03 0.13326544E+03 - 0.13158514E+03 0.12989099E+03 0.12818429E+03 0.12646628E+03 0.12473825E+03 - 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0.75497040E+00 0.77708229E+00 0.78715966E+00 0.78594812E+00 0.77428201E+00 - 0.75306936E+00 0.72327667E+00 0.68591365E+00 0.64201816E+00 0.59264162E+00 - 0.53883486E+00 0.48163486E+00 0.42205224E+00 0.36105988E+00 0.29958261E+00 - 0.23848814E+00 0.17857923E+00 0.12058726E+00 0.65167069E-01 0.12893213E-01 - -0.35742502E-01 -0.80332158E-01 -0.12055164E+00 -0.15615941E+00 -0.18699412E+00 - -0.21297137E+00 -0.23407949E+00 -0.25037462E+00 -0.26197513E+00 -0.26905554E+00 - Real Space Part - -0.96783368E+01 -0.96725165E+01 -0.96550165E+01 -0.96257221E+01 -0.95844442E+01 - -0.95309239E+01 -0.94648373E+01 -0.93858026E+01 -0.92933886E+01 -0.91871232E+01 - -0.90665046E+01 -0.89310124E+01 -0.87801197E+01 -0.86133060E+01 -0.84300704E+01 - -0.82299453E+01 -0.80125098E+01 -0.77774034E+01 -0.75243387E+01 -0.72531150E+01 - -0.69636294E+01 -0.66558885E+01 -0.63300185E+01 -0.59862742E+01 -0.56250463E+01 - -0.52468683E+01 -0.48524203E+01 -0.44425327E+01 -0.40181872E+01 -0.35805160E+01 - -0.31307998E+01 -0.26704636E+01 -0.22010703E+01 -0.17243132E+01 -0.12420064E+01 - -0.75607368E+00 -0.26853541E+00 0.21850534E+00 0.70287853E+00 0.11823637E+01 - 0.16547079E+01 0.21176438E+01 0.25689093E+01 0.30062666E+01 0.34275221E+01 - 0.38305464E+01 0.42132935E+01 0.45738198E+01 0.49103028E+01 0.52210586E+01 - 0.55045581E+01 0.57594429E+01 0.59845511E+01 0.61789650E+01 0.63368459E+01 - 0.62656303E+01 0.53617427E+01 0.45914155E+01 0.39135587E+01 0.33187644E+01 - 0.27993212E+01 0.23482437E+01 0.19590980E+01 0.16259981E+01 0.13435908E+01 - 0.11070164E+01 0.91160454E+00 0.74196427E+00 0.58955348E+00 0.45341165E+00 - 0.33267046E+00 0.22661800E+00 0.13467880E+00 0.56389850E-01 -0.86216565E-02 - -0.60658823E-01 -0.99973850E-01 -0.12678497E+00 -0.14129182E+00 -0.14368954E+00 - -0.13418272E+00 -0.11297549E+00 -0.80139387E-01 -0.36727759E-01 0.30324162E-02 - -0.85040830E-04 -0.60766903E-04 0.47015405E-05 0.11134130E-05 -0.19916855E-06 - -0.10013444E-07 0.59848296E-08 -0.53237798E-09 -0.92642330E-10 0.29527620E-10 - -0.25908865E-11 -0.42768872E-12 0.17344342E-12 -0.24090194E-13 0.00000000E+00 - Reciprocal Space Part - 0.48257483E+01 0.47989628E+01 0.47188392E+01 0.45860730E+01 0.44018162E+01 - 0.41676664E+01 0.38856513E+01 0.35582099E+01 0.31881691E+01 0.27787170E+01 - 0.23333727E+01 0.18559533E+01 0.13505376E+01 0.82142774E+00 0.27310882E+00 - -0.28979320E+00 -0.86255474E+00 -0.14403987E+01 -0.20185387E+01 -0.25922236E+01 - -0.31567809E+01 -0.37076596E+01 -0.42404713E+01 -0.47510300E+01 -0.52353888E+01 - -0.56898748E+01 -0.61111208E+01 -0.64960932E+01 -0.68421173E+01 -0.71468980E+01 - -0.74085370E+01 -0.76255455E+01 -0.77968531E+01 -0.79218118E+01 -0.80001963E+01 - -0.80321993E+01 -0.80184234E+01 -0.79598681E+01 -0.78579134E+01 -0.77142995E+01 - -0.75311033E+01 -0.73107112E+01 -0.70557900E+01 -0.67692543E+01 -0.64542324E+01 - -0.61140309E+01 -0.57520972E+01 -0.53719820E+01 -0.49773009E+01 -0.45716965E+01 - -0.41588008E+01 -0.37421983E+01 -0.33253912E+01 -0.29117658E+01 -0.25045606E+01 - -0.21068380E+01 -0.17214574E+01 -0.13510523E+01 -0.99801004E+00 -0.66445480E+00 - -0.35223455E+00 -0.62911059E-01 0.20224627E+00 0.44226312E+00 0.65645943E+00 - 0.84444525E+00 0.10061133E+01 0.11416287E+01 0.12514155E+01 0.13361407E+01 - 0.13966969E+01 0.14341814E+01 0.14498747E+01 0.14452179E+01 0.14217880E+01 - 0.13812736E+01 0.13254501E+01 0.12561544E+01 0.11752604E+01 0.10846556E+01 - 0.98621757E+00 0.88179250E+00 0.77317503E+00 0.66208952E+00 0.55017332E+00 - 0.43896198E+00 0.32987654E+00 0.22421294E+00 0.12313363E+00 0.27661421E-01 - -0.61324604E-01 -0.14309096E+00 -0.21704970E+00 -0.28275638E+00 -0.33990628E+00 - -0.38832902E+00 -0.42798170E+00 -0.45894073E+00 -0.48139269E+00 -0.49562419E+00 - Real Space Part - -0.31846770E+02 -0.31826844E+02 -0.31767027E+02 -0.31667210E+02 -0.31527213E+02 - -0.31346795E+02 -0.31125658E+02 -0.30863462E+02 -0.30559833E+02 -0.30214383E+02 - -0.29826724E+02 -0.29396482E+02 -0.28923322E+02 -0.28406963E+02 -0.27847202E+02 - -0.27243932E+02 -0.26597164E+02 -0.25907046E+02 -0.25173884E+02 -0.24398162E+02 - -0.23580556E+02 -0.22721952E+02 -0.21823463E+02 -0.20886435E+02 -0.19912462E+02 - -0.18903391E+02 -0.17861328E+02 -0.16788639E+02 -0.15687947E+02 -0.14562133E+02 - 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0.20940993E+00 0.14636860E+00 0.87550394E-01 0.34103143E-01 -0.26696258E-02 - 0.74985202E-04 0.53581538E-04 -0.41456082E-05 -0.98175780E-06 0.17561792E-06 - 0.88294076E-08 -0.52771552E-08 0.46942709E-09 0.81687838E-10 -0.26036033E-10 - 0.22841701E-11 0.37722925E-12 -0.15235502E-12 0.21304626E-13 0.00000000E+00 - Reciprocal Space Part - 0.00000000E+00 0.30825195E+00 0.61208527E+00 0.90714467E+00 0.11892006E+01 - 0.14542095E+01 0.16983716E+01 0.19181842E+01 0.21104912E+01 0.22725263E+01 - 0.24019513E+01 0.24968867E+01 0.25559360E+01 0.25782022E+01 0.25632973E+01 - 0.25113434E+01 0.24229668E+01 0.22992843E+01 0.21418823E+01 0.19527895E+01 - 0.17344431E+01 0.14896489E+01 0.12215373E+01 0.93351441E+00 0.62921005E+00 - 0.31242296E+00 -0.12935391E-01 -0.34289783E+00 -0.67349837E+00 -0.10008281E+01 - -0.13210888E+01 -0.16306449E+01 -0.19260701E+01 -0.22041921E+01 -0.24621307E+01 - -0.26973317E+01 -0.29075948E+01 -0.30910957E+01 -0.32464015E+01 -0.33724807E+01 - -0.34687061E+01 -0.35348519E+01 -0.35710850E+01 -0.35779501E+01 -0.35563504E+01 - 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0.10577059E+01 0.91890896E+00 0.78131477E+00 0.64648684E+00 0.51597723E+00 - 0.39120819E+00 0.27343783E+00 0.16355687E+00 0.63709629E-01 -0.49872491E-02 - 0.14008326E-03 0.10009810E-03 -0.77445988E-05 -0.18340663E-05 0.32807981E-06 - 0.16494614E-07 -0.98584915E-08 0.87695875E-09 0.15260293E-09 -0.48636889E-10 - 0.42628343E-11 0.70568447E-12 -0.28082690E-12 0.40118130E-13 0.00000000E+00 - Non local Part - 2 2 1.45491423725239 - -0.161568759022929 -0.196008702347205 -0.196008702347205 - 1.67749941628240 - Reciprocal Space Part - 0.00000000E+00 0.54201694E-01 0.21536100E+00 0.47917603E+00 0.83859421E+00 - 0.12839851E+01 0.18033765E+01 0.23827474E+01 0.30063715E+01 0.36572017E+01 - 0.43172875E+01 0.49682132E+01 0.55915478E+01 0.61692950E+01 0.66843314E+01 - 0.71208245E+01 0.74646172E+01 0.77035727E+01 0.78278693E+01 0.78302395E+01 - 0.77061466E+01 0.74538964E+01 0.70746798E+01 0.65725472E+01 0.59543149E+01 - 0.52294061E+01 0.44096314E+01 0.35089141E+01 0.25429671E+01 0.15289304E+01 - 0.48497716E+00 -0.57010084E+00 -0.16173189E+01 -0.26379259E+01 -0.36138204E+01 - 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Real Space Part - 0.00000000E+00 -0.19887315E-01 -0.79328162E-01 -0.17766246E+00 -0.31380069E+00 - -0.48623963E+00 -0.69308403E+00 -0.93207379E+00 -0.12006162E+01 -0.14958228E+01 - -0.18145501E+01 -0.21534430E+01 -0.25089819E+01 -0.28775297E+01 -0.32553815E+01 - -0.36388124E+01 -0.40241262E+01 -0.44077013E+01 -0.47860348E+01 -0.51557829E+01 - -0.55137984E+01 -0.58571625E+01 -0.61832133E+01 -0.64895677E+01 -0.67741382E+01 - -0.70351441E+01 -0.72711164E+01 -0.74808972E+01 -0.76636332E+01 -0.78187641E+01 - -0.79460057E+01 -0.80453286E+01 -0.81169330E+01 -0.81612203E+01 -0.81787624E+01 - -0.81702689E+01 -0.81365545E+01 -0.80785056E+01 -0.79970488E+01 -0.78931212E+01 - -0.77676439E+01 -0.76214993E+01 -0.74555136E+01 -0.72704441E+01 -0.70669742E+01 - -0.68457137E+01 -0.66072074E+01 -0.63519516E+01 -0.60804180E+01 -0.57930857E+01 - -0.54904813E+01 -0.51732266E+01 -0.48420934E+01 -0.44980652E+01 -0.41424040E+01 - -0.37767231E+01 -0.34030633E+01 -0.30239711E+01 -0.26425795E+01 -0.22626879E+01 - 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0.75318841E+00 0.26767641E+00 -0.25147702E+00 -0.79582538E+00 -0.13562765E+01 - -0.19232952E+01 -0.24871155E+01 -0.30379575E+01 -0.35662442E+01 -0.40628116E+01 - -0.45191084E+01 -0.49273807E+01 -0.52808357E+01 -0.55737834E+01 -0.58017501E+01 - -0.59615643E+01 -0.60514108E+01 -0.60708536E+01 -0.60208271E+01 -0.59035956E+01 - -0.57226837E+01 -0.54827789E+01 -0.51896089E+01 -0.48497979E+01 -0.44707048E+01 - -0.40602480E+01 -0.36267212E+01 -0.31786038E+01 -0.27243728E+01 -0.22723176E+01 - -0.18303650E+01 -0.14059165E+01 -0.10057017E+01 -0.63565264E+00 -0.30079855E+00 - -0.51863363E-02 0.24817435E+00 0.45733958E+00 0.62143355E+00 0.74062553E+00 - 0.81608263E+00 0.84990020E+00 0.84501240E+00 0.80508553E+00 0.73439747E+00 - 0.63770659E+00 0.52011379E+00 0.38692126E+00 0.24349176E+00 0.95111827E-01 - -0.53137600E-01 -0.19650025E+00 -0.33065049E+00 -0.45178390E+00 -0.55669077E+00 - -0.64281117E+00 -0.70827066E+00 -0.75189676E+00 -0.77321602E+00 -0.77243283E+00 - -0.75039100E+00 -0.70851979E+00 -0.64876650E+00 -0.57351778E+00 -0.48551237E+00 - 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-0.37686917E+01 -0.34290874E+01 -0.30891101E+01 -0.27509870E+01 -0.24172236E+01 - -0.20906439E+01 -0.17744292E+01 -0.14721563E+01 -0.11878326E+01 -0.92592162E+00 - -0.69129287E+00 -0.48806852E+00 -0.27029812E+00 -0.10527932E-01 0.28824771E+00 - 0.62230312E+00 0.98682319E+00 0.13759193E+01 0.17826810E+01 0.21992393E+01 - 0.26168401E+01 0.30259304E+01 0.34162517E+01 0.37769377E+01 0.40966286E+01 - 0.43635835E+01 0.45658039E+01 0.46911601E+01 0.47275167E+01 0.46628696E+01 - 0.44854793E+01 0.41840087E+01 0.37476068E+01 0.31659754E+01 0.24318029E+01 - 0.15348478E+01 0.39257003E+00 -0.23578189E-01 -0.41027148E-02 0.13075239E-02 - -0.11440961E-03 -0.19017136E-04 0.73746970E-05 -0.10933204E-05 0.00000000E+00 - Non local Part - 3 2 1.45491423725239 - 66.4935237788674 66.6813688421847 66.6813688421847 - 66.8698858630859 - Reciprocal Space Part - 0.00000000E+00 -0.56207989E-01 -0.44744577E+00 -0.14977135E+01 -0.35092355E+01 - -0.67522746E+01 -0.11455769E+02 -0.17799039E+02 -0.25904773E+02 -0.35833487E+02 - -0.47579612E+02 -0.61069304E+02 -0.76160067E+02 -0.92642198E+02 -0.11024205E+03 - -0.12862705E+03 -0.14741232E+03 -0.16616885E+03 -0.18443292E+03 -0.20171668E+03 - -0.21751955E+03 -0.23134015E+03 -0.24268862E+03 -0.25109892E+03 -0.25614076E+03 - -0.25743108E+03 -0.25464459E+03 -0.24752317E+03 -0.23588403E+03 -0.21962617E+03 - -0.19873522E+03 -0.17328636E+03 -0.14344528E+03 -0.10946719E+03 -0.71693834E+02 - -0.30548487E+02 0.13470796E+02 0.59799710E+02 0.10781775E+03 0.15685956E+03 - 0.20622742E+03 0.25520446E+03 0.30306843E+03 0.34910572E+03 0.39262521E+03 - 0.43297182E+03 0.46953922E+03 0.50178176E+03 0.52922497E+03 0.55147470E+03 - 0.56822462E+03 0.57926178E+03 0.58447036E+03 0.58383336E+03 0.57743217E+03 - 0.56544431E+03 0.54813900E+03 0.52587107E+03 0.49907309E+03 0.46824597E+03 - 0.43394839E+03 0.39678505E+03 0.35739428E+03 0.31643508E+03 0.27457402E+03 - 0.23247222E+03 0.19077268E+03 0.15008834E+03 0.11099095E+03 0.74001180E+02 - 0.39579973E+02 0.81214409E+01 -0.20052631E+02 -0.44696578E+02 -0.65642897E+02 - -0.82802544E+02 -0.96163518E+02 -0.10578782E+03 -0.11180688E+03 -0.11441569E+03 - -0.11386560E+03 -0.11045636E+03 -0.10452713E+03 -0.96447212E+02 -0.86606311E+02 - -0.75404829E+02 -0.63244319E+02 -0.50518342E+02 -0.37603929E+02 -0.24853837E+02 - -0.12589753E+02 -0.10965679E+01 0.93821658E+01 0.18647550E+02 0.26547381E+02 - 0.32976932E+02 0.37878505E+02 0.41239817E+02 0.43091322E+02 0.43502583E+02 - Real Space Part - 0.00000000E+00 0.40440058E-01 0.32303537E+00 0.10875183E+01 0.25687881E+01 - 0.49945250E+01 0.85828426E+01 0.13539991E+02 0.20058124E+02 0.28313145E+02 - 0.38462647E+02 0.50643958E+02 0.64972316E+02 0.81539181E+02 0.10041070E+03 - 0.12162637E+03 0.14519785E+03 0.17110803E+03 0.19931027E+03 0.22972797E+03 - 0.26225431E+03 0.29675226E+03 0.33305501E+03 0.37096648E+03 0.41026235E+03 - 0.45069126E+03 0.49197637E+03 0.53381724E+03 0.57589203E+03 0.61786000E+03 - 0.65936426E+03 0.70003487E+03 0.73949217E+03 0.77735034E+03 0.81322117E+03 - 0.84671801E+03 0.87745986E+03 0.90507558E+03 0.92920815E+03 0.94951886E+03 - 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - End of Dataset diff --git a/python/converters/plovasp/examples/ce/U_matrix.py b/python/converters/plovasp/examples/ce/U_matrix.py deleted file mode 100644 index 03430eb5..00000000 --- a/python/converters/plovasp/examples/ce/U_matrix.py +++ /dev/null @@ -1,252 +0,0 @@ -from math import sqrt -from scipy.misc import factorial as fact -from itertools import product -import numpy as np - -# The interaction matrix in desired basis -# U^{spherical}_{m1 m2 m3 m4} = \sum_{k=0}^{2l} F_k angular_matrix_element(l, k, m1, m2, m3, m4) -def U_matrix(l, radial_integrals=None, U_int=None, J_hund=None, basis="spherical", T=None): - """Calculate U matrix being given either radial_integrals or U_int and J_hund. - l = angular momentum of shell being treated (l=2 for d shell, l=3 for f shell) - radial_integrals = [F0,F2,F4,..] (default None) - U_int, J_hund = values to use to compute radial_integrals (default None), - basis = "spherical", "cubic", or "other", - T = transformation matrix from spherical to desired basis, if basis='other' (default None)""" - - # Check all necessary information is present and consistent - if radial_integrals is None and (U_int is None and J_hund is None): - raise ValueError("U_matrix: provide either the radial_integrals or U_int and J_hund.") - if radial_integrals is None and (U_int is not None and J_hund is not None): - radial_integrals = U_J_to_radial_integrals(l, U_int, J_hund) - if radial_integrals is not None and (U_int is not None and J_hund is not None): - if len(radial_integrals)-1 != l: - raise ValueError("U_matrix: inconsistency in l and number of radial_integrals provided.") - if (radial_integrals - U_J_to_radial_integrals(l, U_int, J_hund)).any() != 0.0: - print "Warning: U_matrix: radial_integrals provided do not match U_int and J_hund. Using radial_integrals to calculate spherical U_matrix." - - # Full interaction matrix - # Basis of spherical harmonics Y_{-2}, Y_{-1}, Y_{0}, Y_{1}, Y_{2} - # U^{spherical}_{m1 m2 m3 m4} = \sum_{k=0}^{2l} F_k angular_matrix_element(l, k, m1, m2, m3, m4) - U_matrix = np.zeros((2*l+1,2*l+1,2*l+1,2*l+1),dtype=float) - - m_range = range(-l,l+1) - for n, F in enumerate(radial_integrals): - k = 2*n - for m1, m2, m3, m4 in product(m_range,m_range,m_range,m_range): - U_matrix[m1+l,m2+l,m3+l,m4+l] += F * angular_matrix_element(l,k,m1,m2,m3,m4) - - # Transform from spherical basis if needed - if basis == "cubic": T = spherical_to_cubic(l) - if basis == "other" and T is None: - raise ValueError("U_matrix: provide T for other bases.") - if T is not None: U_matrix = transform_U_matrix(U_matrix, T) - - return U_matrix - -# Convert full 4-index U matrix to 2-index density-density form -def reduce_4index_to_2index(U_4index): - """Reduces the four-index matrix to two-index matrices.""" - - size = len(U_4index) # 2l+1 - U = np.zeros((size,size),dtype=float) # matrix for same spin - Uprime = np.zeros((size,size),dtype=float) # matrix for opposite spin - - m_range = range(size) - for m,mp in product(m_range,m_range): - U[m,mp] = U_4index[m,mp,m,mp].real - U_4index[m,mp,mp,m].real - Uprime[m,mp] = U_4index[m,mp,m,mp].real - - return U, Uprime - -# Construct the 2-index matrices for the density-density form -def U_matrix_kanamori(n_orb, U_int, J_hund): - """Calculate the Kanamori U and Uprime matrices.""" - - U = np.zeros((n_orb,n_orb),dtype=float) # matrix for same spin - Uprime = np.zeros((n_orb,n_orb),dtype=float) # matrix for opposite spin - - m_range = range(n_orb) - for m,mp in product(m_range,m_range): - if m == mp: - Uprime[m,mp] = U_int - else: - U[m,mp] = U_int - 3.0*J_hund - Uprime[m,mp] = U_int - 2.0*J_hund - - return U, Uprime - -# Get t2g or eg components -def t2g_submatrix(U, convention=''): - """Return only the t2g part of the full d-manifold two- or four-index U matrix.""" - if convention == 'wien2k': - return subarray(U, len(U.shape)*[(2,3,4)]) - else: - return subarray(U, len(U.shape)*[(0,1,3)]) - -def eg_submatrix(U, convention=''): - """Return only the eg part of the full d-manifold two- or four-index U matrix.""" - if convention == 'wien2k': - return subarray(U, len(U.shape)*[(0,1)]) - else: - return subarray(U, len(U.shape)*[(2,4)]) - -# Transform the interaction matrix into another basis -def transform_U_matrix(U_matrix, T): - """Transform the interaction matrix into another basis by applying matrix T.""" - return np.einsum("ij,kl,jlmo,mn,op",np.conj(T),np.conj(T),U_matrix,np.transpose(T),np.transpose(T)) - -# Rotation matrices: complex harmonics to cubic harmonics -# Complex harmonics basis: ..., Y_{-2}, Y_{-1}, Y_{0}, Y_{1}, Y_{2}, ... -def spherical_to_cubic(l, convention=''): - """Returns the spherical harmonics to cubic harmonics rotation matrix.""" - size = 2*l+1 - T = np.zeros((size,size),dtype=complex) - if convention != 'wien2k' and l == 2: - raise ValueError("spherical_to_cubic: standard convention not implemented for l=1") - if l == 0: - cubic_names = ("s") - elif l == 1: - cubic_names = ("x","y","z") - T[0,0] = 1.0/sqrt(2); T[0,2] = -1.0/sqrt(2) - T[1,0] = 1j/sqrt(2); T[1,2] = 1j/sqrt(2) - T[2,1] = 1.0 - elif l == 2: - if convention == 'wien2k': - cubic_names = ("z^2","x^2-y^2","xy","yz","xz") - T[0,2] = 1.0 - T[1,0] = 1.0/sqrt(2); T[1,4] = 1.0/sqrt(2) - T[2,0] = -1j/sqrt(2); T[2,4] = 1j/sqrt(2) - T[3,1] = 1j/sqrt(2); T[3,3] = -1j/sqrt(2) - T[4,1] = 1.0/sqrt(2); T[4,3] = 1.0/sqrt(2) - else: - cubic_names = ("xy","yz","z^2","xz","x^2-y^2") - T[0,0] = 1j/sqrt(2); T[0,4] = -1j/sqrt(2) - T[1,1] = 1j/sqrt(2); T[1,3] = 1j/sqrt(2) - T[2,2] = 1.0 - T[3,1] = 1.0/sqrt(2); T[3,3] = -1.0/sqrt(2) - T[4,0] = 1.0/sqrt(2); T[4,4] = 1.0/sqrt(2) - elif l == 3: - if convention == 'wien2k': - cubic_names = ("x(x^2-3y^2)","z(x^2-y^2)","xz^2","z^3","yz^2","xyz","y(3x^2-y^2)") - T[0,0] = 1.0/sqrt(2); T[0,6] = -1.0/sqrt(2) - T[1,1] = 1.0/sqrt(2); T[1,5] = 1.0/sqrt(2) - T[2,2] = 1.0/sqrt(2); T[2,4] = -1.0/sqrt(2) - T[3,5] = 1.0 - T[4,2] = 1j/sqrt(2); T[4,4] = 1j/sqrt(2) - T[5,1] = 1j/sqrt(2); T[5,5] = -1j/sqrt(2) - T[6,0] = 1j/sqrt(2); T[6,6] = 1j/sqrt(2) - else: - cubic_names = ("y(3x^2-y^2)","xyz","yz^2","z^3","xz^2","z(x^2-y^2)","x(x^2-3y^2)") -# Verified with the matrix generated in VASP - T[0,0] = 1j/sqrt(2); T[0,6] = 1j/sqrt(2) - T[1,1] = 1j/sqrt(2); T[1,5] = -1j/sqrt(2) - T[2,2] = 1j/sqrt(2); T[2,4] = 1j/sqrt(2) - T[3,3] = 1.0 - T[4,2] = 1.0/sqrt(2); T[4,4] = -1.0/sqrt(2) - T[5,1] = 1.0/sqrt(2); T[5,5] = 1.0/sqrt(2) - T[6,0] = 1.0/sqrt(2); T[6,6] = -1.0/sqrt(2) - else: raise ValueError("spherical_to_cubic: implemented only for l=0,1,2,3") - - return T - -# Names of cubic harmonics -def cubic_names(l): - if l == 0 or l == 's': - return ("s") - elif l == 1 or l == 'p': - return ("x","y","z") - elif l == 2 or l == 'd': - return ("xy","yz","z^2","xz","x^2-y^2") - elif l == 't2g': - return ("xy","yz","xz") - elif l == 'eg': - return ("z^2","x^2-y^2") - elif l == 3 or l == 'f': - return ("x(x^2-3y^2)","z(x^2-y^2)","xz^2","z^3","yz^2","xyz","y(3x^2-y^2)") - else: raise ValueError("cubic_names: implemented only for l=0,1,2,3") - -# Convert U,J -> radial integrals F_k -def U_J_to_radial_integrals(l, U_int, J_hund): - """Determines the radial integrals F_k from U_int and J_hund.""" - - F = np.zeros((l+1),dtype=float) - if l == 2: - F[0] = U_int - F[1] = J_hund * 14.0 / (1.0 + 0.63) - F[2] = 0.630 * F[1] - elif l == 3: - F[0] = U_int - F[1] = 6435.0 * J_hund / (286.0 + 195.0 * 451.0 / 675.0 + 250.0 * 1001.0 / 2025.0) - F[2] = 451.0 * F[1] / 675.0 - F[3] = 1001.0 * F[1] / 2025.0 - else: raise ValueError("U_J_to_radial_integrals: implemented only for l=2,3") - - return F - -# Convert radial integrals F_k -> U,J -def radial_integrals_to_U_J(l, F): - """Determines U_int and J_hund from the radial integrals.""" - - if l == 2: - U_int = F[0] - J_hund = F[1] * (1.0 + 0.63) / 14.0 - elif l == 3: - U_int = F[0] - J_hund = F[1] * (286.0 + 195.0 * 451.0 / 675.0 + 250.0 * 1001.0 / 2025.0) / 6435.0 - else: raise ValueError("radial_integrals_to_U_J: implemented only for l=2,3") - - return U_int,J_hund - -# Angular matrix elements of particle-particle interaction -# (2l+1)^2 ((l 0) (k 0) (l 0))^2 \sum_{q=-k}^{k} (-1)^{m1+m2+q} ((l -m1) (k q) (l m3)) ((l -m2) (k -q) (l m4)) -def angular_matrix_element(l, k, m1, m2, m3, m4): - result = 0 - for q in range(-k,k+1): - result += three_j_symbol((l,-m1),(k,q),(l,m3))*three_j_symbol((l,-m2),(k,-q),(l,m4))*(-1.0 if (m1+q+m2) % 2 else 1.0) - result *= (2*l+1)**2 * (three_j_symbol((l,0),(k,0),(l,0))**2) - return result - -# Wigner 3-j symbols -# ((j1 m1) (j2 m2) (j3 m3)) -def three_j_symbol(jm1, jm2, jm3): - j1, m1 = jm1 - j2, m2 = jm2 - j3, m3 = jm3 - - if (m1+m2+m3 != 0 or - m1 < -j1 or m1 > j1 or - m2 < -j2 or m2 > j2 or - m3 < -j3 or m3 > j3 or - j3 > j1 + j2 or - j3 < abs(j1-j2)): - return .0 - - result = -1.0 if (j1-j2-m3) % 2 else 1.0 - result *= sqrt(fact(j1+j2-j3)*fact(j1-j2+j3)*fact(-j1+j2+j3)/fact(j1+j2+j3+1)) - result *= sqrt(fact(j1-m1)*fact(j1+m1)*fact(j2-m2)*fact(j2+m2)*fact(j3-m3)*fact(j3+m3)) - - t_min = max(j2-j3-m1,j1-j3+m2,0) - t_max = min(j1-m1,j2+m2,j1+j2-j3) - - t_sum = 0 - for t in range(t_min,t_max+1): - t_sum += (-1.0 if t % 2 else 1.0)/(fact(t)*fact(j3-j2+m1+t)*fact(j3-j1-m2+t)*fact(j1+j2-j3-t)*fact(j1-m1-t)*fact(j2+m2-t)) - - result *= t_sum - return result - -# Clebsch-Gordan coefficients -# < j1 m1 j2 m2 | j3 m3 > = (-1)^{j1-j2+m3} \sqrt{2j3+1} ((j1 m1) (j2 m2) (j3 -m3)) -def clebsch_gordan(jm1, jm2, jm3): - norm = sqrt(2*jm3[0]+1)*(-1 if jm1[0]-jm2[0]+jm3[1] % 2 else 1) - return norm*three_j_symbol(jm1,jm2,(jm3[0],-jm3[1])) - -# Create subarray containing columns in idxlist -# e.g. idxlist = [(0),(2,3),(0,1,2,3)] gives -# column 0 for 1st dim, -# columns 2 and 3 for 2nd dim, -# columns 0,1,2 and 3 for 3rd dim. -def subarray(a,idxlist,n=None) : - if n is None: n = len(a.shape)-1 - sa = a[tuple(slice(x) for x in a.shape[:n]) + (idxlist[n],)] - return subarray(sa,idxlist, n-1) if n > 0 else sa diff --git a/python/converters/plovasp/examples/ce/hf_solver.py b/python/converters/plovasp/examples/ce/hf_solver.py deleted file mode 100644 index 07d67aaf..00000000 --- a/python/converters/plovasp/examples/ce/hf_solver.py +++ /dev/null @@ -1,335 +0,0 @@ - -################################################################################ -# -# TRIQS: a Toolbox for Research in Interacting Quantum Systems -# -# Copyright (C) 2011 by M. Ferrero, O. Parcollet -# -# TRIQS is free software: you can redistribute it and/or modify it under the -# terms of the GNU General Public License as published by the Free Software -# Foundation, either version 3 of the License, or (at your option) any later -# version. -# -# TRIQS is distributed in the hope that it will be useful, but WITHOUT ANY -# WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS -# FOR A PARTICULAR PURPOSE. See the GNU General Public License for more -# details. -# -# You should have received a copy of the GNU General Public License along with -# TRIQS. If not, see . -# -################################################################################ - -from types import * -#from triqs_dft_tools.U_matrix import * -from U_matrix import * -from pytriqs.gf import * -#from hubbard_I import gf_hi_fullu, sigma_atomic_fullu -import pytriqs.utility.mpi as mpi -from itertools import izip -import numpy -import copy - -class Solver: - """ - Hartree-Fock Solver - """ - - # initialisation: - def __init__(self, beta, l, n_msb=1025, use_spin_orbit=False, Nmoments=5, dudarev=False): - - self.name = "Hartree-Fock" - self.beta = beta - self.l = l - self.Nmsb = n_msb - self.UseSpinOrbit = use_spin_orbit - self.Converged = False - self.Nspin = 2 - self.Nmoments=Nmoments - - self.dudarev = dudarev - - assert use_spin_orbit == False, "Spin-orbit is not implemented" - - self.Nlm = 2*l+1 - if (use_spin_orbit): - # no blocks! - self.gf_struct = [ ('ud', range(2*self.Nlm)) ] - else: - # up/down blocks: - self.gf_struct = [ ('up', range(self.Nlm)), ('down', range(self.Nlm)) ] - - # construct Greens functions: - self.a_list = [a for a,al in self.gf_struct] - glist = lambda : [ GfImFreq(indices = al, beta = self.beta, n_points = self.Nmsb) for a,al in self.gf_struct] - self.G = BlockGf(name_list = self.a_list, block_list = glist(),make_copies=False) - self.G_Old = self.G.copy() - self.G0 = self.G.copy() - self.Sigma = self.G.copy() - self.Sigma_Old = self.G.copy() - - - - def solve(self, U_int, J_hund, T=None, verbosity=0, Iteration_Number=1, Test_Convergence=0.0001): - """Calculation of the impurity Greens function using Hubbard-I""" - - if self.Converged : - mpi.report("Solver %(name)s has already converged: SKIPPING"%self.__dict__) - return - - if mpi.is_master_node(): - self.verbosity = verbosity - else: - self.verbosity = 0 - - #self.Nmoments = 5 - - ur,ujmn,umn=self.__set_umatrix(U=U_int,J=J_hund,T=T) - - - M = [x for x in self.G.mesh] - self.zmsb = numpy.array([x for x in M],numpy.complex_) - -# # for the tails: -# tailtempl={} -# for sig,g in self.G: -# tailtempl[sig] = copy.deepcopy(g.tail) -# for i in range(9): tailtempl[sig][i] *= 0.0 - -# self.__save_eal('eal.dat',Iteration_Number) - -# mpi.report( "Starting Fortran solver %(name)s"%self.__dict__) - - self.Sigma_Old <<= self.Sigma - self.G_Old <<= self.G - -# # call the fortran solver: -# temp = 1.0/self.beta -# gf,tail,self.atocc,self.atmag = gf_hi_fullu(e0f=self.ealmat, ur=ur, umn=umn, ujmn=ujmn, -# zmsb=self.zmsb, nmom=self.Nmoments, ns=self.Nspin, temp=temp, verbosity = self.verbosity) - - #self.sig = sigma_atomic_fullu(gf=self.gf,e0f=self.eal,zmsb=self.zmsb,ns=self.Nspin,nlm=self.Nlm) - def print_matrix(m): - for row in m: - print ''.join(map("{0:12.7f}".format, row)) - - -# Hartree-Fock solver - self.Sigma.zero() - dm = self.G.density() - if mpi.is_master_node(): -# print -# print " Reduced U-matrix:" -# print " U:" -# print_matrix(ujmn) -# print " Up:" -# print_matrix(umn) -# -## sig_test = {bl: numpy.zeros((self.Nlm, self.Nlm)) for bl in dm} -# sig_test = {} -# sig_test['up'] = numpy.dot(umn, dm['up'].real) + numpy.dot(ujmn, dm['down'].real) -# sig_test['down'] = numpy.dot(umn, dm['down'].real) + numpy.dot(ujmn, dm['up'].real) -# print " Sigma test:" -# print_matrix(sig_test['up']) - print - print " Density matrix (up):" - print_matrix(dm['up']) - print - print " Density matrix (down):" - print_matrix(dm['down']) - - if self.dudarev: - Ueff = U_int - J_hund - corr_energy = 0.0 - dft_dc = 0.0 - for bl1 in dm: -# (U - J) * (1/2 - n) - self.Sigma[bl1] << Ueff * (0.5 * numpy.identity(self.Nlm) - dm[bl1]) -# 1/2 (U - J) * \sum_{\sig} [\sum_{m} n_{m,m \sig} - \sum_{m1,m2} n_{m1,m2 \sig} n_{m2,m1 \sig}] - corr_energy += 0.5 * Ueff * (dm[bl1].trace() - (dm[bl1]*dm[bl1].conj()).sum()).real -# V[n] * n^{\dagger} - dft_dc += (self.Sigma[bl1](0) * dm[bl1].conj()).sum().real - - else: -# !!!!! -# !!!!! Mind the order of indices in the 4-index matrix! -# !!!!! - for il1 in xrange(self.Nlm): - for il2 in xrange(self.Nlm): - for il3 in xrange(self.Nlm): - for il4 in xrange(self.Nlm): - for bl1 in dm: - for bl2 in dm: - self.Sigma[bl1][il1, il2] += ur[il1, il3, il2, il4] * dm[bl2][il3, il4] - if bl1 == bl2: - self.Sigma[bl1][il1, il2] -= ur[il1, il3, il4, il2] * dm[bl1][il3, il4] - - if mpi.is_master_node() and self.verbosity > 0: - print - print " Sigma (up):" - print_matrix(self.Sigma['up'](0).real) - print - print " Sigma (down):" - print_matrix(self.Sigma['down'](0).real) -# if (self.verbosity==0): -# # No fortran output, so give basic results here -# mpi.report("Atomic occupancy in Hubbard I Solver : %s"%self.atocc) -# mpi.report("Atomic magn. mom. in Hubbard I Solver : %s"%self.atmag) - - # transfer the data to the GF class: - if (self.UseSpinOrbit): - nlmtot = self.Nlm*2 # only one block in this case! - else: - nlmtot = self.Nlm - -# M={} -# isp=-1 -# for a,al in self.gf_struct: -# isp+=1 -# M[a] = numpy.array(gf[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot,:]).transpose(2,0,1).copy() -# for i in range(min(self.Nmoments,8)): -# tailtempl[a][i+1] = tail[i][isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] -# -# #glist = lambda : [ GfImFreq(indices = al, beta = self.beta, n_points = self.Nmsb, data =M[a], tail =self.tailtempl[a]) -# # for a,al in self.gf_struct] -# glist = lambda : [ GfImFreq(indices = al, beta = self.beta, n_points = self.Nmsb) for a,al in self.gf_struct] -# self.G = BlockGf(name_list = self.a_list, block_list = glist(),make_copies=False) -# -# self.__copy_Gf(self.G,M,tailtempl) -# -# # Self energy: -# self.G0 <<= iOmega_n -# -# M = [ self.ealmat[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot) ] -# self.G0 -= M -# self.Sigma <<= self.G0 - inverse(self.G) -# -# # invert G0 -# self.G0.invert() - - def test_distance(G1,G2, dist) : - def f(G1,G2) : - #print abs(G1.data - G2.data) - dS = max(abs(G1.data - G2.data).flatten()) - aS = max(abs(G1.data).flatten()) - if mpi.is_master_node(): - print " Distances:", dS, " vs ", aS * dist - return dS <= aS*dist - return reduce(lambda x,y : x and y, [f(g1,g2) for (i1,g1),(i2,g2) in izip(G1,G2)]) - - mpi.report("\nChecking Sigma for convergence...\nUsing tolerance %s"%Test_Convergence) - self.Converged = test_distance(self.Sigma,self.Sigma_Old,Test_Convergence) - - if self.Converged : - mpi.report("Solver HAS CONVERGED") - else : - mpi.report("Solver has not yet converged") - - return corr_energy, dft_dc - - - def GF_realomega(self, ommin, ommax, N_om, U_int, J_hund, T=None, verbosity=0, broadening=0.01): - """Calculates the GF and spectral function on the real axis.""" - - delta_om = (ommax-ommin)/(1.0*(N_om-1)) - - omega = numpy.zeros([N_om],numpy.complex_) - - ur,umn,ujmn=self.__set_umatrix(U=U_int,J=J_hund,T=T) - - for i in range(N_om): - omega[i] = ommin + delta_om * i + 1j * broadening - - tailtempl={} - for sig,g in self.G: - tailtempl[sig] = copy.deepcopy(g.tail) - for i in range(9): tailtempl[sig][i] *= 0.0 - - temp = 1.0/self.beta - gf,tail,self.atocc,self.atmag = gf_hi_fullu(e0f=self.ealmat, ur=ur, umn=umn, ujmn=ujmn, - zmsb=omega, nmom=self.Nmoments, ns=self.Nspin, temp=temp, verbosity = verbosity) - - # transfer the data to the GF class: - if (self.UseSpinOrbit): - nlmtot = self.Nlm*2 # only one block in this case! - else: - nlmtot = self.Nlm - - M={} - isp=-1 - for a,al in self.gf_struct: - isp+=1 - M[a] = numpy.array(gf[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot,:]).transpose(2,0,1).copy() - for i in range(min(self.Nmoments,8)): - tailtempl[a][i+1] = tail[i][isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] - - #glist = lambda : [ GfReFreq(indices = al, window = (ommin, ommax), n_points = N_om, data = M[a], tail = self.tailtempl[a]) - # for a,al in self.gf_struct] # Indices for the upfolded G - glist = lambda : [ GfReFreq(indices = al, window = (ommin, ommax), n_points = N_om) for a,al in self.gf_struct] - self.G = BlockGf(name_list = self.a_list, block_list = glist(),make_copies=False) - - self.__copy_Gf(self.G,M,tailtempl) - - # Self energy: - self.G0 = self.G.copy() - self.Sigma = self.G.copy() - self.G0 <<= Omega + 1j*broadening - - M = [ self.ealmat[isp*nlmtot:(isp+1)*nlmtot,isp*nlmtot:(isp+1)*nlmtot] for isp in range((2*self.Nlm)/nlmtot) ] - self.G0 -= M - self.Sigma <<= self.G0 - inverse(self.G) - self.Sigma.note='ReFreq' # This is important for the put_Sigma routine!!! - - #sigmamat = sigma_atomic_fullu(gf=gf,e0f=self.ealmat,zmsb=omega,nlm=self.Nlm,ns=self.Nspin) - - #return omega,gf,sigmamat - - - def __save_eal(self,Filename,it): - f=open(Filename,'a') - f.write('\neff. atomic levels, Iteration %s\n'%it) - for i in range(self.Nlm*self.Nspin): - for j in range(self.Nlm*self.Nspin): - f.write("%10.6f %10.6f "%(self.ealmat[i,j].real,self.ealmat[i,j].imag)) - f.write("\n") - f.close() - - def __copy_Gf(self,G,data,tail): - """ Copies data and tail to Gf object GF """ - for s,g in G: - g.data[:,:,:]=data[s][:,:,:] - for imom in range(1,min(self.Nmoments,8)): - g.tail.data[1+imom,:,:]=tail[s][imom] - - - def set_atomic_levels(self,eal): - """ Helps to set correctly the variables for the atomic levels from a dictionary.""" - - assert (type(eal)==DictType), "Give a dictionary to set_atomic_levels!" - - cnt = 0 - self.ealmat[:,:] *= 0.0 - - for ind in eal: - self.Eff_Atomic_Levels[ind] = copy.deepcopy(eal[ind]) - - if self.UseSpinOrbit: - for ii in range(self.Nlm*2): - for jj in range(self.Nlm*2): - self.ealmat[ii,jj] = self.Eff_Atomic_Levels[ind][ii,jj] - else: - for ii in range(self.Nlm): - for jj in range(self.Nlm): - self.ealmat[cnt*self.Nlm + ii,cnt*self.Nlm + jj] = self.Eff_Atomic_Levels[ind][ii,jj] - - cnt += 1 - - - def __set_umatrix(self,U,J,T=None): - # U matrix: - # l = (Nlm-1)/2 - # If T is specified, it is used to transform the Basis set - Umat = U_matrix(l=self.l, U_int=U, J_hund=J, basis='cubic', T=T) - U, Up = reduce_4index_to_2index(Umat) - - return Umat, U, Up diff --git a/python/converters/plovasp/examples/ce/plo.cfg b/python/converters/plovasp/examples/ce/plo.cfg deleted file mode 100644 index 07cba87f..00000000 --- a/python/converters/plovasp/examples/ce/plo.cfg +++ /dev/null @@ -1,15 +0,0 @@ -[General] -#EFERMI = -#BASENAME = plo_vasp -#DOSMESH = -5.0 10.0 4001 - -[Group 1] -SHELLS = 1 -NORMALIZE = False -EWINDOW = -41.45 41.8 - -[Shell 1] -LSHELL = 3 -IONS = 1 - - diff --git a/python/converters/plovasp/examples/ce/run_build.sh b/python/converters/plovasp/examples/ce/run_build.sh deleted file mode 100755 index 90449af8..00000000 --- a/python/converters/plovasp/examples/ce/run_build.sh +++ /dev/null @@ -1,2 +0,0 @@ -#!/bin/bash -PYTHONPATH=$HOME/Codes/triqs/triqs1.2/applications/dft_tools/dev_src/python:$HOME/Codes/triqs/triqs1.2/applications/dft_tools/dev_src/c:$PYTHONPATH pytriqs $@ diff --git a/python/converters/plovasp/examples/ce/run_plovasp.sh b/python/converters/plovasp/examples/ce/run_plovasp.sh deleted file mode 100755 index e35a6bbb..00000000 --- a/python/converters/plovasp/examples/ce/run_plovasp.sh +++ /dev/null @@ -1,2 +0,0 @@ -PLOVASP_PATH=$HOME/Codes/triqs/triqs1.2/applications/dft_tools/dev_src -PYTHONPATH=$PLOVASP_PATH/python:$PLOVASP_PATH/c:$PYTHONPATH pytriqs $PLOVASP_PATH/python/converters/plovasp/main.py $@ diff --git a/python/converters/plovasp/examples/ce/sc_dmft.py b/python/converters/plovasp/examples/ce/sc_dmft.py deleted file mode 100644 index 67ab5727..00000000 --- a/python/converters/plovasp/examples/ce/sc_dmft.py +++ /dev/null @@ -1,164 +0,0 @@ - -import os -import errno -import signal -import sys -import time -import pytriqs.utility.mpi as mpi -import converters.plovasp.main as plovasp -from test_ham_hf import dmft_cycle - -debug = True -# -# Helper functions -# -def sigint_handler(signal, frame): - raise SystemExit(1) - -def is_vasp_lock_present(): - return os.path.isfile('./vasp.lock') - -def is_vasp_running(vasp_pid): - """ - Tests if VASP initial process is still alive. - """ - pid_exists = False - if mpi.is_master_node(): - try: - os.kill(vasp_pid, 0) - except OSError, e: - pid_exists = e.errno == errno.EPERM - else: - pid_exists = True - - pid_exists = mpi.bcast(pid_exists) - return pid_exists - -def get_dft_energy(): - """ - Reads energy from the last line of OSZICAR. - """ - with open('OSZICAR', 'r') as f: - nextline = f.readline() - while nextline.strip(): - line = nextline - nextline = f.readline() -# print "OSZICAR: ", line[:-1] - - try: - dft_energy = float(line.split()[2]) - except ValueError: - print "Cannot read energy from OSZICAR, setting it to zero" - dft_energy = 0.0 - - return dft_energy - -class bcolors: - MAGENTA = '\033[95m' - BLUE = '\033[94m' - GREEN = '\033[92m' - YELLOW = '\033[93m' - RED = '\033[91m' - ENDC = '\033[0m' -# -# Main self-consistent cycle -# -def run_all(vasp_pid): - """ - """ - mpi.report(" Waiting for VASP lock to appear...") - while not is_vasp_lock_present(): - time.sleep(1) - - vasp_running = True - - while vasp_running: - if debug: print bcolors.RED + "rank %s"%(mpi.rank) + bcolors.ENDC - mpi.report(" Waiting for VASP lock to disappear...") - mpi.barrier() - while is_vasp_lock_present(): - time.sleep(1) -# if debug: print bcolors.YELLOW + " waiting: rank %s"%(mpi.rank) + bcolors.ENDC - if not is_vasp_running(vasp_pid): - mpi.report(" VASP stopped") - vasp_running = False - break - - if debug: print bcolors.MAGENTA + "rank %s"%(mpi.rank) + bcolors.ENDC - err = 0 - exc = None - try: - if debug: print bcolors.BLUE + "plovasp: rank %s"%(mpi.rank) + bcolors.ENDC - if mpi.is_master_node(): - plovasp.generate_and_output_as_text('plo.cfg', vasp_dir='./') -# Read energy from OSZICAR - dft_energy = get_dft_energy() - except Exception, exc: - err = 1 - - err = mpi.bcast(err) - if err: - if mpi.is_master_node(): - raise exc - else: - raise SystemExit(1) - - mpi.barrier() - - try: - if debug: print bcolors.GREEN + "rank %s"%(mpi.rank) + bcolors.ENDC - corr_energy, dft_dc = dmft_cycle() - except: - if mpi.is_master_node(): - print " master forwarding the exception..." - raise - else: - print " rank %i exiting..."%(mpi.rank) - raise SystemExit(1) - mpi.barrier() - - if mpi.is_master_node(): - total_energy = dft_energy + corr_energy - dft_dc - print - print "="*80 - print " Total energy: ", total_energy - print " DFT energy: ", dft_energy - print " Corr. energy: ", corr_energy - print " DFT DC: ", dft_dc - print "="*80 - print - - if mpi.is_master_node() and vasp_running: - open('./vasp.lock', 'a').close() - - if mpi.is_master_node(): - total_energy = dft_energy + corr_energy - dft_dc - with open('TOTENERGY', 'w') as f: - f.write(" Total energy: %s\n"%(total_energy)) - f.write(" DFT energy: %s\n"%(dft_energy)) - f.write(" Corr. energy: %s\n"%(corr_energy)) - f.write(" DFT DC: %s\n"%(dft_dc)) - f.write(" Energy correction: %s\n"%(corr_energy - dft_dc)) - - mpi.report("***Done") - - -if __name__ == '__main__': - try: - vasp_pid = int(sys.argv[1]) - except (ValueError, KeyError): - if mpi.is_master_node(): - print "VASP process pid must be provided as the first argument" - raise -# if len(sys.argv) > 1: -# vasp_path = sys.argv[1] -# else: -# try: -# vasp_path = os.environ['VASP_DIR'] -# except KeyError: -# if mpi.is_master_node(): -# print "Path to VASP must be specified either as an argument of in VASP_DIR" -# raise - signal.signal(signal.SIGINT, sigint_handler) - - run_all(vasp_pid) diff --git a/python/converters/plovasp/examples/ce/sc_dmft.sh b/python/converters/plovasp/examples/ce/sc_dmft.sh deleted file mode 100755 index 3acce031..00000000 --- a/python/converters/plovasp/examples/ce/sc_dmft.sh +++ /dev/null @@ -1,9 +0,0 @@ -#/bin/bash - -NPROC=8 - -rm -f vasp.lock -stdbuf -o 0 mpirun -np $NPROC ~/Codes/vasp/build_20151202/vasp.5.4.2/build/std/vasp & - -mpirun -np $NPROC ./run_build.sh sc_dmft.py $(jobs -p) || kill %1 - diff --git a/python/converters/plovasp/examples/ce/subm.sh b/python/converters/plovasp/examples/ce/subm.sh deleted file mode 100644 index e8dec11c..00000000 --- a/python/converters/plovasp/examples/ce/subm.sh +++ /dev/null @@ -1,28 +0,0 @@ -#!/bin/bash -l -# -#SBATCH --job-name="JOBNAME" -#SBATCH --time=36:00:00 -##SBATCH --nodes=8 -#SBATCH --ntasks=8 -#SBATCH --partition=qmac -##SBATCH --mem-per-cpu=1024 -#SBATCH --output=job.%j.o -#SBATCH --error=job.%j.e - -#======START===== -# source $HOME/.profile -# export KMP_AFFINITY=none - -# module load slurm -source /cm/shared/apps/intel/composer_xe/composer_xe_2015.0.090/mkl/bin/mklvars.sh intel64 -# module switch PrgEnv-gnu PrgEnv-intel -# module load intel/14.0.2.144 -#module load intel/mkl/64/11.2/2015.0.090 - -export OMP_NUM_THREADS=1 - -VASP_DIR=$HOME/Codes/vasp/build_20151202/vasp.5.4.2/build/std -#mpirun -np $SLURM_NTASKS $VASP_DIR/vasp -./sc_dmft.sh - - diff --git a/python/converters/plovasp/examples/ce/test_ham_hf.py b/python/converters/plovasp/examples/ce/test_ham_hf.py deleted file mode 100644 index 56fb20df..00000000 --- a/python/converters/plovasp/examples/ce/test_ham_hf.py +++ /dev/null @@ -1,437 +0,0 @@ -#from triqs_dft_tools.sumk_dft import * -from sumk_dft import * -#from triqs_dft_tools.converters.wien2k_converter import * -from converters.vasp_converter import * -#from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver -from hf_solver import Solver -import shutil - -class TestSumkDFT(SumkDFT): -# calculate and save occupancy matrix in the Bloch basis for VASP charge denity recalculation - def calc_density_correction(self, filename='GAMMA', dm_type='wien2k'): - r""" - Calculates the charge density correction and stores it into a file. - - The charge density correction is needed for charge-self-consistent DFT+DMFT calculations. - It represents a density matrix of the interacting system defined in Bloch basis - and it is calculated from the sum over Matsubara frequecies of the full GF, - - ..math:: N_{\nu\nu'}(k) = \sum_{i\omega_{n}} G_{\nu\nu'}(k, i\omega_{n}) - - The density matrix for every `k`-point is stored into a file. - - Parameters - ---------- - filename : string - Name of the file to store the charge density correction. - - Returns - ------- - (deltaN, dens) : tuple - Returns a tuple containing the density matrix `deltaN` and - the corresponing total charge `dens`. - - """ - assert type(filename) == StringType, "calc_density_correction: filename has to be a string!" - assert dm_type in ('vasp', 'wien2k'), "'type' must be either 'vasp' or 'wienk'" - - ntoi = self.spin_names_to_ind[self.SO] - spn = self.spin_block_names[self.SO] - dens = {sp: 0.0 for sp in spn} - -# Fetch Fermi weights and energy window band indices - if dm_type == 'vasp': - fermi_weights = 0 - band_window = 0 - if mpi.is_master_node(): - with HDFArchive(self.hdf_file,'r') as ar: - fermi_weights = ar['dft_misc_input']['dft_fermi_weights'] - band_window = ar['dft_misc_input']['band_window'] - fermi_weights = mpi.bcast(fermi_weights) - band_window = mpi.bcast(band_window) - -# Convert Fermi weights to a density matrix - dens_mat_dft = {} - for sp in spn: - dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(numpy.complex_) for ik in xrange(self.n_k)] - - # Set up deltaN: - deltaN = {} - for sp in spn: - deltaN[sp] = [numpy.zeros([self.n_orbitals[ik,ntoi[sp]],self.n_orbitals[ik,ntoi[sp]]], numpy.complex_) for ik in range(self.n_k)] - - ikarray = numpy.array(range(self.n_k)) - for ik in mpi.slice_array(ikarray): - G_latt_iw = self.lattice_gf(ik = ik, mu = self.chemical_potential, iw_or_w = "iw") - for bname,gf in G_latt_iw: - deltaN[bname][ik][:, :] = G_latt_iw[bname].density() - dens[bname] += self.bz_weights[ik] * G_latt_iw[bname].total_density() - if dm_type == 'vasp': -# In 'vasp'-mode subtract the DFT density matrix - diag_inds = numpy.diag_indices(self.n_orbitals[ik, ntoi[bname]]) - deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik] - dens[bname] -= self.bz_weights[ik] * dens_mat_dft[bname][ik].sum().real - - # mpi reduce: - for bname in deltaN: - for ik in range(self.n_k): - deltaN[bname][ik] = mpi.all_reduce(mpi.world, deltaN[bname][ik], lambda x,y : x+y) - dens[bname] = mpi.all_reduce(mpi.world, dens[bname], lambda x,y : x+y) - mpi.barrier() - - # now save to file: - if dm_type == 'wien2k': - if mpi.is_master_node(): - if self.SP == 0: - f = open(filename,'w') - else: - f = open(filename+'up','w') - f1 = open(filename+'dn','w') - # write chemical potential (in Rydberg): - f.write("%.14f\n"%(self.chemical_potential/self.energy_unit)) - if self.SP != 0: f1.write("%.14f\n"%(self.chemical_potential/self.energy_unit)) - # write beta in rydberg-1 - f.write("%.14f\n"%(G_latt_iw.mesh.beta*self.energy_unit)) - if self.SP != 0: f1.write("%.14f\n"%(G_latt_iw.mesh.beta*self.energy_unit)) - - if self.SP == 0: # no spin-polarization - - for ik in range(self.n_k): - f.write("%s\n"%self.n_orbitals[ik,0]) - for inu in range(self.n_orbitals[ik,0]): - for imu in range(self.n_orbitals[ik,0]): - valre = (deltaN['up'][ik][inu,imu].real + deltaN['down'][ik][inu,imu].real) / 2.0 - valim = (deltaN['up'][ik][inu,imu].imag + deltaN['down'][ik][inu,imu].imag) / 2.0 - f.write("%.14f %.14f "%(valre,valim)) - f.write("\n") - f.write("\n") - f.close() - - elif self.SP == 1: # with spin-polarization - - # dict of filename: (spin index, block_name) - if self.SO == 0: to_write = {f: (0, 'up'), f1: (1, 'down')} - if self.SO == 1: to_write = {f: (0, 'ud'), f1: (0, 'ud')} - for fout in to_write.iterkeys(): - isp, sp = to_write[fout] - for ik in range(self.n_k): - fout.write("%s\n"%self.n_orbitals[ik,isp]) - for inu in range(self.n_orbitals[ik,isp]): - for imu in range(self.n_orbitals[ik,isp]): - fout.write("%.14f %.14f "%(deltaN[sp][ik][inu,imu].real,deltaN[sp][ik][inu,imu].imag)) - fout.write("\n") - fout.write("\n") - fout.close() - elif dm_type == 'vasp': -# assert self.SP == 0, "Spin-polarized density matrix is not implemented" - - if mpi.is_master_node(): - with open(filename, 'w') as f: - f.write(" %i -1 ! Number of k-points, default number of bands\n"%(self.n_k)) - for sp in spn: - for ik in xrange(self.n_k): - ib1 = band_window[0][ik, 0] - ib2 = band_window[0][ik, 1] - f.write(" %i %i %i\n"%(ik + 1, ib1, ib2)) - for inu in xrange(self.n_orbitals[ik, 0]): - for imu in xrange(self.n_orbitals[ik, 0]): - if self.SP == 0: - valre = (deltaN['up'][ik][inu, imu].real + deltaN['down'][ik][inu, imu].real) / 2.0 - valim = (deltaN['up'][ik][inu, imu].imag + deltaN['down'][ik][inu, imu].imag) / 2.0 - else: - valre = deltaN[sp][ik][inu, imu].real - valim = deltaN[sp][ik][inu, imu].imag - - f.write(" %.14f %.14f"%(valre, valim)) - f.write("\n") - else: - raise NotImplementedError("Unknown density matrix type: '%s'"%(dm_type)) - - return deltaN, dens - - def calc_hamiltonian_correction(self, filename='GAMMA'): - r""" - Calculates the charge density correction and stores it into a file. - - The charge density correction is needed for charge-self-consistent DFT+DMFT calculations. - It represents a density matrix of the interacting system defined in Bloch basis - and it is calculated from the sum over Matsubara frequecies of the full GF, - - ..math:: N_{\nu\nu'}(k) = \sum_{i\omega_{n}} G_{\nu\nu'}(k, i\omega_{n}) - - The density matrix for every `k`-point is stored into a file. - - Parameters - ---------- - filename : string - Name of the file to store the charge density correction. - - Returns - ------- - (deltaN, dens) : tuple - Returns a tuple containing the density matrix `deltaN` and - the corresponing total charge `dens`. - - """ - assert type(filename) == StringType, "calc_density_correction: filename has to be a string!" - - ntoi = self.spin_names_to_ind[self.SO] - spn = self.spin_block_names[self.SO] - dens = {sp: 0.0 for sp in spn} - -# Fetch Fermi weights and energy window band indices - fermi_weights = 0 - band_window = 0 - if mpi.is_master_node(): - with HDFArchive(self.hdf_file,'r') as ar: - fermi_weights = ar['dft_misc_input']['dft_fermi_weights'] - band_window = ar['dft_misc_input']['band_window'] - fermi_weights = mpi.bcast(fermi_weights) - band_window = mpi.bcast(band_window) - - # Set up deltaH: - deltaH = {} - for sp in spn: - deltaH[sp] = [numpy.zeros([self.n_orbitals[ik,ntoi[sp]],self.n_orbitals[ik,ntoi[sp]]], numpy.complex_) for ik in range(self.n_k)] - - ikarray = numpy.array(range(self.n_k)) - for ik in mpi.slice_array(ikarray): - sigma_minus_dc = [s.copy() for s in self.Sigma_imp_iw] - sigma_minus_dc = self.add_dc('iw') - - beta = self.Sigma_imp_iw[0].mesh.beta # override beta if Sigma_iw is present - n_iw = len(self.Sigma_imp_iw[0].mesh) - - block_structure = [ range(self.n_orbitals[ik,ntoi[sp]]) for sp in spn ] - gf_struct = [ (spn[isp], block_structure[isp]) for isp in range(self.n_spin_blocks[self.SO]) ] - block_ind_list = [block for block,inner in gf_struct] - glist = lambda : [ GfImFreq(indices=inner,beta=beta,n_points=n_iw) for block,inner in gf_struct] - G_latt = BlockGf(name_list = block_ind_list, block_list = glist(), make_copies = False) - G_latt.zero() - - for icrsh in range(self.n_corr_shells): - for bname, gf in G_latt: - gf += self.upfold(ik,icrsh,bname,sigma_minus_dc[icrsh][bname],gf) - - for sp in spn: - deltaH[sp][ik][:, :] = G_latt[sp](0) # Any Matsubara frequency will do -# G_latt_iw = self.lattice_gf(ik = ik, mu = self.chemical_potential, iw_or_w = "iw") -# for bname,gf in G_latt_iw: -# deltaN[bname][ik][:, :] = G_latt_iw[bname].density() -# dens[bname] += self.bz_weights[ik] * G_latt_iw[bname].total_density() -# if dm_type == 'vasp': -## In 'vasp'-mode subtract the DFT density matrix -# diag_inds = numpy.diag_indices(self.n_orbitals[ik, ntoi[bname]]) -# deltaN[bname][ik][diag_inds] -= dens_mat_dft[bname][ik] -# dens[bname] -= self.bz_weights[ik] * dens_mat_dft[bname][ik].sum().real - - # mpi reduce: - for bname in deltaH: - for ik in range(self.n_k): - deltaH[bname][ik] = mpi.all_reduce(mpi.world, deltaH[bname][ik], lambda x,y : x+y) - mpi.barrier() - - # now save to file: - if mpi.is_master_node(): - with open(filename, 'w') as f: - f.write("H %i -1 ! Number of k-points, default number of bands\n"%(self.n_k)) - for sp in spn: - for ik in xrange(self.n_k): - ib1 = band_window[0][ik, 0] - ib2 = band_window[0][ik, 1] - f.write(" %i %i %i\n"%(ik + 1, ib1, ib2)) - for inu in xrange(self.n_orbitals[ik, 0]): - for imu in xrange(self.n_orbitals[ik, 0]): - if self.SP == 0: - valre = (deltaH['up'][ik][inu, imu].real + deltaH['down'][ik][inu, imu].real) / 2.0 - valim = (deltaH['up'][ik][inu, imu].imag + deltaH['down'][ik][inu, imu].imag) / 2.0 - else: - valre = deltaH[sp][ik][inu, imu].real - valim = deltaH[sp][ik][inu, imu].imag - - f.write(" %.14f %.14f"%(valre, valim)) - f.write("\n") - return deltaH - -def dmft_cycle(): - lda_filename = 'vasp' - beta = 400 - U_int = 4.00 - J_hund = 0.70 - Loops = 1 # Number of DMFT sc-loops - Mix = 1.0 # Mixing factor in QMC - DC_type = 0 # 0...FLL, 1...Held, 2... AMF, 3...Lichtenstein - DC_Mix = 1.0 # 1.0 ... all from imp; 0.0 ... all from Gloc - useBlocs = False # use bloc structure from LDA input - useMatrix = True # use the U matrix calculated from Slater coefficients instead of (U+2J, U, U-J) - chemical_potential_init=-0.0 # initial chemical potential - - use_dudarev = True - - HDFfilename = lda_filename+'.h5' - -# Convert DMFT input: -# Can be commented after the first run - Converter = VaspConverter(filename=lda_filename) - Converter.convert_dft_input() - -#check if there are previous runs: - previous_runs = 0 - previous_present = False - - if mpi.is_master_node(): - with HDFArchive(HDFfilename,'a') as ar: - if 'iterations' in ar: - previous_present = True - previous_runs = ar['iterations'] - else: - previous_runs = 0 - previous_present = False - - mpi.barrier() - previous_runs = mpi.bcast(previous_runs) - previous_present = mpi.bcast(previous_present) - -# Init the SumK class -#SK=SumkDFT(hdf_file=lda_filename+'.h5',use_dft_blocks=False) - SK=TestSumkDFT(hdf_file=lda_filename+'.h5',use_dft_blocks=False) - - Norb = SK.corr_shells[0]['dim'] - l = SK.corr_shells[0]['l'] - -# Init the Hubbard-I solver: - S = Solver(beta = beta, l = l, dudarev=use_dudarev) - -# DEBUG -#SK.put_Sigma(Sigma_imp=[S.Sigma]) -#dH = SK.calc_hamiltonian_correction(filename='GAMMA') -# END DEBUG - - chemical_potential=chemical_potential_init -# load previous data: old self-energy, chemical potential, DC correction - if (previous_present): - mpi.report("Using stored data for initialisation") - if (mpi.is_master_node()): - with HDFArchive(HDFfilename,'a') as ar: - S.Sigma <<= ar['SigmaF'] - things_to_load=['chemical_potential','dc_imp'] - old_data=SK.load(things_to_load) - chemical_potential=old_data[0] - SK.dc_imp=old_data[1] - S.Sigma = mpi.bcast(S.Sigma) - chemical_potential=mpi.bcast(chemical_potential) - SK.dc_imp=mpi.bcast(SK.dc_imp) - - -# DMFT loop: - for Iteration_Number in range(1,Loops+1): - - itn = Iteration_Number + previous_runs - - # put Sigma into the SumK class: - S.Sigma.zero() # !!!! - SK.put_Sigma(Sigma_imp = [ S.Sigma ]) - - # Compute the SumK, possibly fixing mu by dichotomy - if SK.density_required and (Iteration_Number > 1): - chemical_potential = SK.calc_mu( precision = 0.001 ) - else: - mpi.report("No adjustment of chemical potential\nTotal density = %.3f"%SK.total_density(mu=chemical_potential)) - - # Density: - S.G <<= SK.extract_G_loc()[0] - mpi.report("Total charge of Gloc : %.6f"%S.G.total_density()) - - # calculated DC at the first run to have reasonable initial non-interacting atomic level positions - if ((Iteration_Number==1)and(previous_present==False)): - if use_dudarev: - dc_value_init = 0.0 - else: - dc_value_init=U_int/2.0 - dm=S.G.density() - SK.calc_dc( dm, U_interact = U_int, J_hund = J_hund, orb = 0, use_dc_formula = DC_type, use_dc_value=dc_value_init) - - # calculate non-interacting atomic level positions: -# eal = SK.eff_atomic_levels()[0] -# S.set_atomic_levels( eal = eal ) - - # solve it: - corr_energy, dft_dc = S.solve(U_int = U_int, J_hund = J_hund, verbosity = 1) - - # Now mix Sigma and G: - if ((itn>1)or(previous_present)): - if (mpi.is_master_node()and (Mix<1.0)): - with HDFArchive(HDFfilename,'r') as ar: - mpi.report("Mixing Sigma and G with factor %s"%Mix) - if ('SigmaF' in ar): - S.Sigma <<= Mix * S.Sigma + (1.0-Mix) * ar['SigmaF'] - if ('GF' in ar): - S.G <<= Mix * S.G + (1.0-Mix) * ar['GF'] - S.G = mpi.bcast(S.G) - S.Sigma = mpi.bcast(S.Sigma) - - # after the Solver has finished, set new double counting: -# dm = S.G.density() -# if not use_dudarev: -# SK.calc_dc( dm, U_interact = U_int, J_hund = J_hund, orb = 0, use_dc_formula = DC_type ) - - # correlation energy calculations: - correnerg = 0.5 * (S.G * S.Sigma).total_density() - mpi.report("Corr. energy = %s"%correnerg) - - # store the impurity self-energy, GF as well as correlation energy in h5 - if (mpi.is_master_node()): - with HDFArchive(HDFfilename,'a') as ar: - ar['iterations'] = itn - ar['chemical_cotential%s'%itn] = chemical_potential - ar['SigmaF'] = S.Sigma - ar['GF'] = S.G - ar['correnerg%s'%itn] = correnerg - ar['DCenerg%s'%itn] = SK.dc_energ - - #Save essential SumkDFT data: - things_to_save=['chemical_potential','dc_energ','dc_imp'] - SK.save(things_to_save) - - # print out occupancy matrix of Ce 4f -# mpi.report("Orbital densities of impurity Green function:") -# for s in dm: -# mpi.report("Block %s: "%s) -# for ii in range(len(dm[s])): -# str = '' -# for jj in range(len(dm[s])): -# if (dm[s][ii,jj].real>0): -# str += " %.4f"%(dm[s][ii,jj].real) -# else: -# str += " %.4f"%(dm[s][ii,jj].real) -# mpi.report(str) - mpi.report("Total charge of impurity problem : %.6f"%S.G.total_density()) - - -# find exact chemical potential -#if (SK.density_required): -# SK.chemical_potential = SK.calc_mu( precision = 0.000001 ) -# SK.chemical_potential = SK.calc_mu( precision = 0.01 ) - -#dN, d = SK.calc_density_correction(filename='GAMMA', dm_type='vasp') -#mpi.report("Trace of Density Matrix: %s"%d) - mpi.report("Storing Hamiltonian correction GAMMA...") - SK.put_Sigma(Sigma_imp=[S.Sigma]) - dH = SK.calc_hamiltonian_correction(filename='GAMMA') -# shutil.copyfile('GAMMA', 'it%i.GAMMA'%(itn)) - -# store correlation energy contribution to be read by Wien2ki and then included to DFT+DMFT total energy - if (mpi.is_master_node()): - with HDFArchive(HDFfilename) as ar: - itn = ar['iterations'] - correnerg = ar['correnerg%s'%itn] - DCenerg = ar['DCenerg%s'%itn] - correnerg -= DCenerg[0] - f=open(lda_filename+'.qdmft','a') - f.write("%.16f\n"%correnerg) - f.close() - - return corr_energy, dft_dc - -if __name__ == '__main__': - dmft_cycle() diff --git a/python/converters/plovasp/examples/lunio3/.gitignore b/python/converters/plovasp/examples/lunio3/.gitignore deleted file mode 100644 index 092344ed..00000000 --- a/python/converters/plovasp/examples/lunio3/.gitignore +++ /dev/null @@ -1,11 +0,0 @@ -* -!.gitignore -!INCAR -!POSCAR -!POTCAR -!KPOINTS -!plo.cfg -!run_plovasp.sh -!conv_example.py -!rotations -!rot_dz2_dx2 diff --git a/python/converters/plovasp/examples/lunio3/INCAR b/python/converters/plovasp/examples/lunio3/INCAR deleted file mode 100644 index 9f0538dc..00000000 --- a/python/converters/plovasp/examples/lunio3/INCAR +++ /dev/null @@ -1,39 +0,0 @@ -ADDGRID = TRUE -ALGO = NORMAL -EDIFF = 0.00001 -EDIFFG = -0.01 -EMAX = 13.0 -EMIN = -3.0 -ENCUT = 500 -IBRION = -1 -ICHARG = 11 -ISIF = 2 -ISMEAR = -5 -ISPIN = 1 -ISYM = -1 -LASPH = FALSE -LCHARG = TRUE -LDAU = FALSE -LDAUJ = 0 0 0 0 0 -LDAUL = 0 2 0 0 0 -LDAUTYPE = 2 -LDAUU = 0 6.2 0 0 0 -LMAXMIX = 6 -LORBIT = 0 -LREAL = Auto -ROPT = 1e-3 1e-3 1e-3 -LWAVE = FALSE -NEDOS = 1001 -NELM = 100 -NELMDL = -9 -NELMIN = 5 -NPAR = 4 -NSIM = 1 -NSW = 0 -POTIM = 0.1 -PREC = Accurate -SIGMA = 0.05 -SMASS = 0.5 -SYMPREC = 1.0e-12 - -LOCPROJ = 5 6 7 8 : d : Hy diff --git a/python/converters/plovasp/examples/lunio3/KPOINTS b/python/converters/plovasp/examples/lunio3/KPOINTS deleted file mode 100644 index 420c1d95..00000000 --- a/python/converters/plovasp/examples/lunio3/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -Automatic kpoint scheme -0 -Gamma -5 5 3 diff --git a/python/converters/plovasp/examples/lunio3/POSCAR b/python/converters/plovasp/examples/lunio3/POSCAR deleted file mode 100644 index 6816b3a3..00000000 --- a/python/converters/plovasp/examples/lunio3/POSCAR +++ /dev/null @@ -1,28 +0,0 @@ -LuNiO3, exp. low-T -1.0 - 5.1234998703 0.0000000000 0.0000000000 - 0.0000000000 5.5089001656 0.0000000000 - -0.0166880521 0.0000000000 7.3551808822 - Lu Ni O - 4 4 12 -Direct - 0.977199972 0.077000000 0.252999991 - 0.022800028 0.922999978 0.746999979 - 0.522800028 0.577000022 0.247000009 - 0.477199972 0.423000008 0.753000021 - 0.500000000 0.000000000 0.000000000 - 0.000000000 0.500000000 0.500000000 - 0.500000000 0.000000000 0.500000000 - 0.000000000 0.500000000 0.000000000 - 0.110100001 0.462700009 0.244100004 - 0.889899969 0.537299991 0.755900025 - 0.389899999 0.962700009 0.255899996 - 0.610100031 0.037299991 0.744099975 - 0.693300009 0.313699991 0.053900000 - 0.306699991 0.686300039 0.946099997 - 0.806699991 0.813699961 0.446099997 - 0.193300009 0.186300009 0.553900003 - 0.185100004 0.201600000 0.943799973 - 0.814899981 0.798399985 0.056200027 - 0.314899981 0.701600015 0.556200027 - 0.685100019 0.298399985 0.443799973 diff --git a/python/converters/plovasp/examples/lunio3/POTCAR b/python/converters/plovasp/examples/lunio3/POTCAR deleted file mode 100644 index 50a660b0..00000000 --- a/python/converters/plovasp/examples/lunio3/POTCAR +++ /dev/null @@ -1,7683 +0,0 @@ - PAW_PBE Lu_3 06Sep2000 - 9.00000000000000 - parameters from PSCTR are: - VRHFIN =Lu : [core=Xe4] - LEXCH = PE - EATOM = 703.8470 eV, 51.7313 Ry - - TITEL = PAW_PBE Lu_3 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.300 partial core radius - POMASS = 174.967; ZVAL = 9.000 mass and valenz - RCORE = 3.000 outmost cutoff radius - RWIGS = 3.000; RWIGS = 1.588 wigner-seitz radius (au A) - ENMAX = 154.992; ENMIN = 116.244 eV - RCLOC = 2.306 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 298.798 - DEXC = 0.000 - RMAX = 3.057 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 3.026 radius for radial grids - RDEPT = 2.396 core radius for aug-charge - - Atomic configuration - 14 entries - n l j E occ. - 1 0 0.50 -63220.3049 2.0000 - 2 0 0.50 -10760.2186 2.0000 - 2 1 1.50 -9464.1045 6.0000 - 3 0 0.50 -2438.5614 2.0000 - 3 1 1.50 -2049.8094 6.0000 - 3 2 2.50 -1583.8197 10.0000 - 4 0 0.50 -485.4768 2.0000 - 4 1 1.50 -357.9664 6.0000 - 4 2 2.50 -191.8199 10.0000 - 4 3 2.50 -9.6447 14.0000 - 5 0 0.50 -61.0346 2.0000 - 6 0 0.50 -4.6583 2.0000 - 5 1 1.50 -31.6451 6.0000 - 5 2 2.50 -1.7505 1.0000 - Description - l E TYP RCUT TYP RCUT - 0 -4.6582936 23 3.000 - 0 10.8846608 23 3.000 - 1 -31.6450509 23 3.000 - 1 -33.0056335 23 3.000 - 2 -1.7504935 23 3.000 - 2 0.9919308 23 3.000 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 48.9 46.9 45.8 43.7 42.6 40.3 38.0 36.9 - 34.5 32.2 31.1 28.8 26.6 24.4 22.3 20.3 - 18.4 16.6 14.9 12.5 11.1 9.74 7.96 6.90 - 5.95 4.71 3.67 3.08 2.34 1.74 1.28 0.917 - 0.646 0.447 0.303 0.203 0.118 0.797E-01 0.504E-01 0.386E-01 - 0.302E-01 0.258E-01 0.228E-01 0.199E-01 0.168E-01 0.136E-01 0.106E-01 0.741E-02 - 0.553E-02 0.396E-02 0.309E-02 0.272E-02 0.246E-02 0.224E-02 0.193E-02 0.162E-02 - 0.129E-02 0.944E-03 0.700E-03 0.559E-03 0.492E-03 0.455E-03 0.416E-03 0.350E-03 - 0.284E-03 0.214E-03 0.165E-03 0.140E-03 0.128E-03 0.118E-03 0.101E-03 0.790E-04 - 0.607E-04 0.500E-04 0.453E-04 0.422E-04 0.363E-04 0.287E-04 0.221E-04 0.193E-04 - 0.181E-04 0.160E-04 0.128E-04 0.100E-04 0.887E-05 0.829E-05 0.710E-05 0.551E-05 - 0.467E-05 0.438E-05 0.379E-05 0.303E-05 0.256E-05 0.241E-05 0.204E-05 0.163E-05 - 0.147E-05 0.134E-05 0.106E-05 0.927E-06 -END of PSCTR-controll parameters - local part - 62.3609576231045 - 0.18465711E+03 0.18462490E+03 0.18452841E+03 0.18436771E+03 0.18414296E+03 - 0.18385440E+03 0.18350233E+03 0.18308709E+03 0.18260912E+03 0.18206888E+03 - 0.18146691E+03 0.18080379E+03 0.18008016E+03 0.17929672E+03 0.17845421E+03 - 0.17755343E+03 0.17659524E+03 0.17558055E+03 0.17451034E+03 0.17338563E+03 - 0.17220751E+03 0.17097714E+03 0.16969573E+03 0.16836454E+03 0.16698489E+03 - 0.16555818E+03 0.16408585E+03 0.16256937E+03 0.16101029E+03 0.15941020E+03 - 0.15777071E+03 0.15609350E+03 0.15438026E+03 0.15263274E+03 0.15085269E+03 - 0.14904191E+03 0.14720221E+03 0.14533545E+03 0.14344346E+03 0.14152814E+03 - 0.13959136E+03 0.13763503E+03 0.13566104E+03 0.13367130E+03 0.13166772E+03 - 0.12965219E+03 0.12762661E+03 0.12559285E+03 0.12355279E+03 0.12150826E+03 - 0.11946110E+03 0.11741309E+03 0.11536602E+03 0.11332161E+03 0.11128158E+03 - 0.10924759E+03 0.10722127E+03 0.10520423E+03 0.10319800E+03 0.10120409E+03 - 0.99223947E+02 0.97258990E+02 0.95310569E+02 0.93379990E+02 0.91468501E+02 - 0.89577297E+02 0.87707515E+02 0.85860235E+02 0.84036478E+02 0.82237206E+02 - 0.80463322E+02 0.78715668E+02 0.76995026E+02 0.75302121E+02 0.73637613E+02 - 0.72002106E+02 0.70396145E+02 0.68820213E+02 0.67274736E+02 0.65760084E+02 - 0.64276566E+02 0.62824439E+02 0.61403901E+02 0.60015098E+02 0.58658121E+02 - 0.57333013E+02 0.56039761E+02 0.54778308E+02 0.53548548E+02 0.52350330E+02 - 0.51183458E+02 0.50047696E+02 0.48942765E+02 0.47868352E+02 0.46824102E+02 - 0.45809632E+02 0.44824519E+02 0.43868316E+02 0.42940542E+02 0.42040691E+02 - 0.41168234E+02 0.40322615E+02 0.39503261E+02 0.38709578E+02 0.37940954E+02 - 0.37196765E+02 0.36476372E+02 0.35779125E+02 0.35104367E+02 0.34451432E+02 - 0.33819647E+02 0.33208339E+02 0.32616830E+02 0.32044442E+02 0.31490499E+02 - 0.30954327E+02 0.30435256E+02 0.29932622E+02 0.29445767E+02 0.28974042E+02 - 0.28516806E+02 0.28073430E+02 0.27643296E+02 0.27225799E+02 0.26820348E+02 - 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-0.27520889E-06 -0.30697651E-06 -0.33636034E-06 -0.36318791E-06 -0.38730549E-06 - -0.40857899E-06 -0.42689460E-06 -0.44215936E-06 -0.45430159E-06 -0.46327113E-06 - -0.46903949E-06 -0.47159979E-06 -0.47096665E-06 -0.46717582E-06 -0.46028378E-06 - -0.45036716E-06 -0.43752202E-06 -0.42186304E-06 -0.40352256E-06 -0.38264954E-06 - -0.35940844E-06 -0.33397792E-06 -0.30654955E-06 -0.27732642E-06 -0.24652167E-06 - -0.21435697E-06 -0.18106098E-06 -0.14686774E-06 -0.11201510E-06 -0.76743057E-07 - -0.41292174E-07 -0.59019518E-08 0.29190747E-07 0.63753255E-07 0.97558607E-07 - 0.13038700E-06 0.16202722E-06 0.19227790E-06 0.22094887E-06 0.24786226E-06 - 12.4721915246209 T - Non local Part - 0 2 1.61767766116753 - 2.85441786927750 5.80662735386990 5.80662735386990 - 12.2191901486212 - Reciprocal Space Part - 0.18766722E+02 0.18515664E+02 0.17767061E+02 0.16534529E+02 0.14840449E+02 - 0.12715514E+02 0.10198100E+02 0.73334864E+01 0.41729387E+01 0.77267590E+00 - -0.28072563E+01 -0.65041797E+01 -0.10254020E+02 -0.13992558E+02 -0.17656665E+02 - 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-0.14056004E+00 0.12559769E-01 0.14768414E+00 0.26169006E+00 0.35251397E+00 - 0.41912576E+00 0.46147118E+00 0.48038668E+00 0.47749170E+00 0.45506325E+00 - 0.41589833E+00 0.36316959E+00 0.30027934E+00 0.23071707E+00 0.15792487E+00 - 0.85174832E-01 0.15461663E-01 -0.48586795E-01 -0.10477934E+00 -0.15141039E+00 - Real Space Part - -0.40920544E+02 -0.40909694E+02 -0.40877109E+02 -0.40822683E+02 -0.40746243E+02 - -0.40647548E+02 -0.40526293E+02 -0.40382113E+02 -0.40214586E+02 -0.40023239E+02 - -0.39807553E+02 -0.39566971E+02 -0.39300902E+02 -0.39008730E+02 -0.38689823E+02 - -0.38343538E+02 -0.37969234E+02 -0.37566276E+02 -0.37134051E+02 -0.36671971E+02 - -0.36179485E+02 -0.35656091E+02 -0.35101341E+02 -0.34514855E+02 -0.33896329E+02 - -0.33245543E+02 -0.32562372E+02 -0.31846791E+02 -0.31098889E+02 -0.30318871E+02 - -0.29507069E+02 -0.28663947E+02 -0.27790106E+02 -0.26886294E+02 -0.25953402E+02 - -0.24992476E+02 -0.24004715E+02 -0.22991477E+02 -0.21954274E+02 -0.20894779E+02 - -0.19814821E+02 -0.18716384E+02 -0.17601605E+02 -0.16472772E+02 -0.15332316E+02 - 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0.43834928E+00 0.36438456E+00 0.28566426E+00 0.20551248E+00 0.12695794E+00 - 0.52664615E-01 -0.15120578E-01 -0.74602758E-01 -0.12445689E+00 -0.16382919E+00 - -0.19232323E+00 -0.20997240E+00 -0.21720045E+00 -0.21477241E+00 -0.20373805E+00 - -0.18537025E+00 -0.16110073E+00 -0.13245541E+00 -0.10099152E+00 -0.68238487E-01 - -0.35644334E-01 -0.45289296E-02 0.23954709E-01 0.48850334E-01 0.69419161E-01 - Real Space Part - 0.20859380E+02 0.20854159E+02 0.20838481E+02 0.20812296E+02 0.20775523E+02 - 0.20728050E+02 0.20669735E+02 0.20600408E+02 0.20519870E+02 0.20427903E+02 - 0.20324264E+02 0.20208692E+02 0.20080911E+02 0.19940633E+02 0.19787563E+02 - 0.19621400E+02 0.19441842E+02 0.19248594E+02 0.19041365E+02 0.18819880E+02 - 0.18583878E+02 0.18333123E+02 0.18067401E+02 0.17786531E+02 0.17490366E+02 - 0.17178798E+02 0.16851763E+02 0.16509242E+02 0.16151270E+02 0.15777934E+02 - 0.15389381E+02 0.14985818E+02 0.14567516E+02 0.14134813E+02 0.13688113E+02 - 0.13227893E+02 0.12754700E+02 0.12269155E+02 0.11771950E+02 0.11263852E+02 - 0.10745699E+02 0.10218403E+02 0.96829469E+01 0.91403818E+01 0.85918272E+01 - 0.80384673E+01 0.74815481E+01 0.69223745E+01 0.63623060E+01 0.58027534E+01 - 0.52451732E+01 0.46910636E+01 0.41419589E+01 0.35994242E+01 0.30650491E+01 - 0.25404422E+01 0.20272244E+01 0.15270225E+01 0.10414626E+01 0.57216290E+00 - 0.12072728E+00 -0.31126215E+00 -0.72225193E+00 -0.11107243E+01 -0.14752043E+01 - -0.18142666E+01 -0.21265423E+01 -0.24107261E+01 -0.26655821E+01 -0.28899504E+01 - -0.30827536E+01 -0.32430018E+01 -0.33697986E+01 -0.34623456E+01 -0.35199384E+01 - -0.35419318E+01 -0.35309273E+01 -0.34993384E+01 -0.34495170E+01 -0.33823418E+01 - -0.32987535E+01 -0.31997578E+01 -0.30863975E+01 -0.29597210E+01 -0.28207627E+01 - -0.26705204E+01 -0.25099385E+01 -0.23398989E+01 -0.21612203E+01 -0.19746552E+01 - -0.17809082E+01 -0.15806364E+01 -0.13744664E+01 -0.11630201E+01 -0.94692468E+00 - -0.72668963E+00 -0.50284908E+00 -0.28038825E+00 -0.34163112E-01 0.45393806E-15 - Non local Part - 1 2 1.61767766116753 - -2.75042960852877 -2.70138633641877 -2.70138633641877 - -2.70873679029286 - Reciprocal Space Part - 0.00000000E+00 -0.32922722E+01 -0.65232786E+01 -0.96328703E+01 -0.12563110E+02 - -0.15259325E+02 -0.17671093E+02 -0.19753149E+02 -0.21466193E+02 -0.22777573E+02 - -0.23661853E+02 -0.24101230E+02 -0.24085814E+02 -0.23613749E+02 -0.22691190E+02 - -0.21332120E+02 -0.19558032E+02 -0.17397465E+02 -0.14885414E+02 -0.12062627E+02 - -0.89747982E+01 -0.56716852E+01 -0.22061531E+01 0.13668207E+01 0.49911681E+01 - 0.86107568E+01 0.12170401E+02 0.15616834E+02 0.18899634E+02 0.21972067E+02 - 0.24791856E+02 0.27321837E+02 0.29530516E+02 0.31392496E+02 0.32888783E+02 - 0.34006963E+02 0.34741243E+02 0.35092375E+02 0.35067443E+02 0.34679547E+02 - 0.33947373E+02 0.32894669E+02 0.31549643E+02 0.29944285E+02 0.28113648E+02 - 0.26095089E+02 0.23927484E+02 0.21650455E+02 0.19303600E+02 0.16925753E+02 - 0.14554293E+02 0.12224508E+02 0.99690181E+01 0.78172902E+01 0.57952251E+01 - 0.39248416E+01 0.22240511E+01 0.70652773E+00 -0.61832828E+00 -0.17453370E+01 - -0.26733995E+01 -0.34052799E+01 -0.39473169E+01 -0.43090739E+01 -0.45029385E+01 - -0.45436831E+01 -0.44479968E+01 -0.42340019E+01 -0.39207660E+01 -0.35278213E+01 - -0.30747009E+01 -0.25805034E+01 -0.20634928E+01 -0.15407431E+01 -0.10278311E+01 - -0.53858483E+00 -0.84888438E-01 0.32345334E+00 0.67879221E+00 0.97565558E+00 - 0.12107109E+01 0.13826796E+01 0.14922042E+01 0.15416774E+01 0.15350358E+01 - 0.14775294E+01 0.13754716E+01 0.12359787E+01 0.10667055E+01 0.87558497E+00 - 0.67057794E+00 0.45943941E+00 0.24950657E+00 0.47512976E-01 -0.14056754E+00 - -0.30964475E+00 -0.45560211E+00 -0.57535273E+00 -0.66686147E+00 -0.72913473E+00 - Real Space Part - 0.00000000E+00 0.23493613E+01 0.46906635E+01 0.70158725E+01 0.93170039E+01 - 0.11586148E+02 0.13815496E+02 0.15997363E+02 0.18124213E+02 0.20188686E+02 - 0.22183622E+02 0.24102084E+02 0.25937386E+02 0.27683114E+02 0.29333154E+02 - 0.30881714E+02 0.32323348E+02 0.33652981E+02 0.34865929E+02 0.35957926E+02 - 0.36925139E+02 0.37764195E+02 0.38472197E+02 0.39046745E+02 0.39485951E+02 - 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-0.30881036E+02 -0.44161461E+02 -0.59616642E+02 -0.77128998E+02 -0.96564664E+02 - -0.11777426E+03 -0.14059378E+03 -0.16484554E+03 -0.19033927E+03 -0.21687326E+03 - -0.24423563E+03 -0.27220571E+03 -0.30055539E+03 -0.32905074E+03 -0.35745352E+03 - -0.38552288E+03 -0.41301706E+03 -0.43969519E+03 -0.46531907E+03 -0.48965503E+03 - -0.51247583E+03 -0.53356248E+03 -0.55270616E+03 -0.56971005E+03 -0.58439113E+03 - -0.59658199E+03 -0.60613250E+03 -0.61291141E+03 -0.61680789E+03 -0.61773289E+03 - -0.61562043E+03 -0.61042866E+03 -0.60214080E+03 -0.59076587E+03 -0.57633922E+03 - -0.55892284E+03 -0.53860541E+03 -0.51550216E+03 -0.48975440E+03 -0.46152883E+03 - -0.43101657E+03 -0.39843190E+03 -0.36401069E+03 -0.32800863E+03 -0.29069910E+03 - -0.25237077E+03 -0.21332502E+03 -0.17387298E+03 -0.13433243E+03 -0.95024431E+02 - -0.56269783E+02 -0.18385260E+02 0.18320273E+02 0.53549870E+02 0.87022610E+02 - 0.11847777E+03 0.14767901E+03 0.17441854E+03 0.19852123E+03 0.21984865E+03 - 0.23830295E+03 0.25383051E+03 0.26642549E+03 0.27613297E+03 0.28305190E+03 - 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Real Space Part - 0.00000000E+00 0.98872253E+00 0.39474832E+01 0.88541020E+01 0.15671748E+02 - 0.24349141E+02 0.34820841E+02 0.47007606E+02 0.60816846E+02 0.76143148E+02 - 0.92868879E+02 0.11086488E+03 0.12999122E+03 0.15009806E+03 0.17102653E+03 - 0.19260978E+03 0.21467398E+03 0.23703948E+03 0.25952200E+03 0.28193388E+03 - 0.30408539E+03 0.32578608E+03 0.34684616E+03 0.36707795E+03 0.38629733E+03 - 0.40432522E+03 0.42098902E+03 0.43612413E+03 0.44957537E+03 0.46119846E+03 - 0.47086133E+03 0.47844556E+03 0.48384755E+03 0.48697978E+03 0.48777188E+03 - 0.48617162E+03 0.48214577E+03 0.47568084E+03 0.46678363E+03 0.45548169E+03 - 0.44182354E+03 0.42587871E+03 0.40773764E+03 0.38751131E+03 0.36533070E+03 - 0.34134604E+03 0.31572578E+03 0.28865540E+03 0.26033601E+03 0.23098265E+03 - 0.20082242E+03 0.17009247E+03 0.13903761E+03 0.10790797E+03 0.76956244E+02 - 0.46434963E+02 0.16593522E+02 -0.12324878E+02 -0.40086391E+02 -0.66469755E+02 - -0.91269577E+02 -0.11429962E+03 -0.13539611E+03 -0.15442094E+03 -0.17126487E+03 - 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-0.211197047182E+00 -0.168086800939E+00 -0.122291174629E+00 -0.740887709805E-01 -0.237731641960E-01 - 0.283502536127E-01 0.819674060033E-01 0.136758596428E+00 0.192401449690E+00 0.248573673100E+00 - 0.304955578016E+00 0.361232309125E+00 0.417095751603E+00 0.472246128234E+00 0.526393351348E+00 - 0.579258235249E+00 0.630573678276E+00 0.680085881406E+00 0.727555607614E+00 0.772759425271E+00 - 0.815490858828E+00 0.855561369708E+00 0.892801121860E+00 0.927059506434E+00 0.958205417914E+00 - 0.986127297692E+00 0.101073295332E+01 0.103194918021E+01 0.104972119691E+01 0.106401191528E+01 - 0.107480104017E+01 0.108208399977E+01 0.108587068363E+01 0.108618397634E+01 0.108305807699E+01 - 0.107653661957E+01 0.106667064812E+01 0.105351654133E+01 0.103713401142E+01 0.101758432571E+01 - 0.994928810096E+00 0.969227659027E+00 0.940538862748E+00 0.908916936904E+00 0.874411068154E+00 - 0.837062474201E+00 0.796901268099E+00 0.753943776613E+00 0.708191610080E+00 0.659633383144E+00 - 0.608248955924E+00 0.554015090421E+00 0.496911161441E+00 0.436924053883E+00 0.374051948708E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - End of Dataset - PAW_PBE Ni_pv 06Sep2000 - 16.0000000000000 - parameters from PSCTR are: - VRHFIN =Ni: - LEXCH = PE - EATOM = 3501.1230 eV, 257.3253 Ry - - TITEL = PAW_PBE Ni_pv 06Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.500 partial core radius - POMASS = 58.690; ZVAL = 16.000 mass and valenz - RCORE = 2.000 outmost cutoff radius - RWIGS = 2.000; RWIGS = 1.058 wigner-seitz radius (au A) - ENMAX = 367.986; ENMIN = 275.989 eV - RCLOC = 1.301 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 703.443 - DEXC = 0.000 - RMAX = 2.041 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.103 radius for radial grids - RDEPT = 1.618 core radius for aug-charge - - Atomic configuration - 8 entries - n l j E occ. - 1 0 0.50 -8206.4253 2.0000 - 2 0 0.50 -976.1748 2.0000 - 2 1 1.50 -839.0571 6.0000 - 3 0 0.50 -105.9991 2.0000 - 3 1 1.50 -66.4603 6.0000 - 3 2 2.50 -4.6458 9.0000 - 4 0 0.50 -4.4926 1.0000 - 4 3 2.50 -1.3606 0.0000 - Description - l E TYP RCUT TYP RCUT - 1 -66.4602962 23 1.700 - 1 -1.3605826 23 1.700 - 2 -4.6457867 23 2.000 - 2 -6.0063693 23 2.000 - 0 -4.4925576 23 1.900 - 0 16.3626226 23 1.900 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 324. 322. 321. 319. 318. 315. 312. 311. - 308. 304. 302. 299. 294. 290. 286. 281. - 276. 271. 265. 257. 251. 245. 235. 229. - 222. 212. 202. 195. 185. 175. 165. 154. - 144. 134. 125. 115. 103. 94.9 84.0 76.4 - 66.8 57.9 49.9 42.6 36.1 30.3 25.2 19.7 - 16.0 12.2 9.07 7.06 5.07 3.55 2.24 1.48 - 0.955 0.548 0.312 0.187 0.129 0.106 0.991E-01 0.959E-01 - 0.914E-01 0.818E-01 0.686E-01 0.541E-01 0.386E-01 0.276E-01 0.187E-01 0.134E-01 - 0.107E-01 0.947E-02 0.875E-02 0.810E-02 0.709E-02 0.585E-02 0.447E-02 0.343E-02 - 0.259E-02 0.206E-02 0.175E-02 0.152E-02 0.133E-02 0.115E-02 0.962E-03 0.777E-03 - 0.619E-03 0.494E-03 0.398E-03 0.343E-03 0.304E-03 0.272E-03 0.228E-03 0.177E-03 - 0.134E-03 0.113E-03 0.105E-03 0.979E-04 -END of PSCTR-controll parameters - local part - 94.4862994289462 - 0.10531022E+03 0.10529627E+03 0.10525448E+03 0.10518488E+03 0.10508753E+03 - 0.10496251E+03 0.10480994E+03 0.10462996E+03 0.10442272E+03 0.10418841E+03 - 0.10392724E+03 0.10363943E+03 0.10332524E+03 0.10298492E+03 0.10261877E+03 - 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-0.12970106E+01 -0.16998779E+01 -0.20789421E+01 -0.24299665E+01 -0.27492309E+01 - -0.30335743E+01 -0.32804283E+01 -0.34878396E+01 -0.36544811E+01 -0.37796538E+01 - -0.38632772E+01 -0.39058700E+01 -0.39085221E+01 -0.38728570E+01 -0.38009878E+01 - -0.36954654E+01 -0.35592215E+01 -0.33955079E+01 -0.32078312E+01 -0.29998871E+01 - -0.27754930E+01 -0.25385215E+01 -0.22928351E+01 -0.20422247E+01 -0.17903508E+01 - -0.15406901E+01 -0.12964873E+01 -0.10607127E+01 -0.83602773E+00 -0.62475576E+00 - -0.42886163E+00 -0.24993787E+00 -0.89198333E-01 0.52521006E-01 0.17475448E+00 - 0.27739286E+00 0.36066362E+00 0.42510612E+00 0.47154231E+00 0.50104373E+00 - 0.51489570E+00 0.51455948E+00 0.50163316E+00 0.47781227E+00 0.44485077E+00 - 0.40452320E+00 0.35858875E+00 0.30875777E+00 0.25666135E+00 0.20382436E+00 - 0.15164240E+00 0.10136284E+00 0.54070103E-01 0.10675384E-01 -0.28089342E-01 - -0.61673100E-01 -0.89703679E-01 -0.11198166E+00 -0.12847104E+00 -0.13928693E+00 - -0.14468060E+00 -0.14502256E+00 -0.14078403E+00 -0.13251734E+00 -0.12083581E+00 - -0.10639357E+00 -0.89865755E-01 -0.71929578E-01 -0.53246619E-01 -0.34446706E-01 - Real Space Part - 0.00000000E+00 -0.12203260E+01 -0.24355660E+01 -0.36406515E+01 -0.48305487E+01 - -0.60002767E+01 -0.71449243E+01 -0.82596682E+01 -0.93397908E+01 -0.10380698E+02 - -0.11377936E+02 -0.12327211E+02 -0.13224408E+02 -0.14065605E+02 -0.14847097E+02 - -0.15565406E+02 -0.16217308E+02 -0.16799843E+02 -0.17310337E+02 -0.17746417E+02 - -0.18106026E+02 -0.18387443E+02 -0.18589292E+02 -0.18710562E+02 -0.18750615E+02 - -0.18709200E+02 -0.18586463E+02 -0.18382958E+02 -0.18099647E+02 -0.17737916E+02 - -0.17299570E+02 -0.16786835E+02 -0.16202364E+02 -0.15549224E+02 -0.14830898E+02 - -0.14051272E+02 -0.13214629E+02 -0.12325629E+02 -0.11389299E+02 -0.10411010E+02 - -0.93964568E+01 -0.83516345E+01 -0.72828101E+01 -0.61964938E+01 -0.50994070E+01 - -0.39984478E+01 -0.29006548E+01 -0.18131686E+01 -0.74319149E+00 0.30205392E+00 - 0.13153684E+01 0.22896199E+01 0.32177885E+01 0.40930120E+01 0.49086314E+01 - 0.56582364E+01 0.63357105E+01 0.69352747E+01 0.74515311E+01 0.78795040E+01 - 0.82146796E+01 0.84530440E+01 0.85911259E+01 0.86261341E+01 0.85586876E+01 - 0.84493152E+01 0.83202163E+01 0.81646323E+01 0.79772389E+01 0.77537257E+01 - 0.74907459E+01 0.71858812E+01 0.68376159E+01 0.64452970E+01 0.60091022E+01 - 0.55299976E+01 0.50096947E+01 0.44506075E+01 0.38558029E+01 0.32289573E+01 - 0.25743236E+01 0.18964272E+01 0.11982980E+01 0.49483967E+00 -0.39433836E-01 - 0.11076448E-02 0.79148034E-03 -0.61236901E-04 -0.14502047E-04 0.25941422E-05 - 0.13042364E-06 -0.77951598E-07 0.69342093E-08 0.12065496E-08 -0.38457152E-09 - 0.33695822E-10 0.56476763E-11 -0.21613489E-11 0.25957131E-12 0.00000000E+00 - Non local Part - 2 2 1.07991489651719 - 44.2173821836863 43.1331339555806 43.1331339555806 - 42.0723439567732 - Reciprocal Space Part - 0.00000000E+00 -0.18462630E+00 -0.73384577E+00 -0.16337706E+01 -0.28615544E+01 - -0.43858370E+01 -0.61673559E+01 -0.81597142E+01 -0.10310292E+02 -0.12561283E+02 - -0.14850842E+02 -0.17114320E+02 -0.19285564E+02 -0.21298256E+02 -0.23087280E+02 - -0.24590069E+02 -0.25747925E+02 -0.26507279E+02 -0.26820870E+02 -0.26648811E+02 - -0.25959535E+02 -0.24730581E+02 -0.22949230E+02 -0.20612942E+02 -0.17729620E+02 - -0.14317657E+02 -0.10405795E+02 -0.60327703E+01 -0.12467646E+01 0.38953385E+01 - 0.93288744E+01 0.14982483E+02 0.20779337E+02 0.26638497E+02 0.32476355E+02 - 0.38208151E+02 0.43749527E+02 0.49018090E+02 0.53934948E+02 0.58426192E+02 - 0.62424288E+02 0.65869362E+02 0.68710331E+02 0.70905876E+02 0.72425219E+02 - 0.73248702E+02 0.73368138E+02 0.72786946E+02 0.71520051E+02 0.69593549E+02 - 0.67044167E+02 0.63918495E+02 0.60272038E+02 0.56168086E+02 0.51676445E+02 - 0.46872037E+02 0.41833418E+02 0.36641239E+02 0.31376674E+02 0.26119873E+02 - 0.20948446E+02 0.15936035E+02 0.11150982E+02 0.66551438E+01 0.25028601E+01 - -0.12598989E+01 -0.45961853E+01 -0.74785201E+01 -0.98891263E+01 -0.11819947E+02 - -0.13272452E+02 -0.14257243E+02 -0.14793470E+02 -0.14908079E+02 -0.14634908E+02 - -0.14013662E+02 -0.13088791E+02 -0.11908302E+02 -0.10522527E+02 -0.89828991E+01 - -0.73407341E+01 -0.56460783E+01 -0.39466268E+01 -0.22867454E+01 -0.70661638E+00 - 0.75847835E+00 0.20787206E+01 0.32301592E+01 0.41949489E+01 0.49614249E+01 - 0.55240171E+01 0.58830147E+01 0.60441913E+01 0.60183078E+01 0.58205099E+01 - 0.54696427E+01 0.49875031E+01 0.43980528E+01 0.37266156E+01 0.29990823E+01 - Real Space Part - 0.00000000E+00 0.51377658E+00 0.20518162E+01 0.46042641E+01 0.81547473E+01 - 0.12680452E+02 0.18152234E+02 0.24534753E+02 0.31786652E+02 0.39860750E+02 - 0.48704281E+02 0.58259152E+02 0.68462243E+02 0.79245723E+02 0.90537410E+02 - 0.10226115E+03 0.11433723E+03 0.12668280E+03 0.13921236E+03 0.15183825E+03 - 0.16447112E+03 0.17702049E+03 0.18939532E+03 0.20150453E+03 0.21325758E+03 - 0.22456512E+03 0.23533948E+03 0.24549538E+03 0.25495040E+03 0.26362569E+03 - 0.27144645E+03 0.27834254E+03 0.28424902E+03 0.28910665E+03 0.29286238E+03 - 0.29546982E+03 0.29688964E+03 0.29708991E+03 0.29604648E+03 0.29374317E+03 - 0.29017205E+03 0.28533351E+03 0.27923638E+03 0.27189793E+03 0.26334377E+03 - 0.25360775E+03 0.24273174E+03 0.23076528E+03 0.21776530E+03 0.20379556E+03 - 0.18892623E+03 0.17323320E+03 0.15679748E+03 0.13970442E+03 0.12204290E+03 - 0.10390451E+03 0.85382588E+02 0.66571294E+02 0.47564592E+02 0.28455227E+02 - 0.93336717E+01 -0.97129347E+01 -0.28601719E+02 -0.47253282E+02 -0.65545114E+02 - -0.82292662E+02 -0.96952039E+02 -0.10951231E+03 -0.11996929E+03 -0.12833294E+03 - -0.13462813E+03 -0.13889494E+03 -0.14118873E+03 -0.14158024E+03 -0.14015541E+03 - -0.13701529E+03 -0.13227571E+03 -0.12606688E+03 -0.11853296E+03 -0.10983138E+03 - -0.10013225E+03 -0.89617557E+02 -0.78480175E+02 -0.66923109E+02 -0.55158155E+02 - -0.43405074E+02 -0.31890132E+02 -0.20844908E+02 -0.10504959E+02 -0.11083930E+01 - 0.71056260E+01 0.13898323E+02 0.19032839E+02 0.22275811E+02 0.23400334E+02 - 0.22178426E+02 0.18391598E+02 0.12069164E+02 0.16288298E+01 0.00000000E+00 - Reciprocal Space Part - 0.00000000E+00 0.18825068E+00 0.74836576E+00 0.16665242E+01 0.29199888E+01 - 0.44775474E+01 0.63001201E+01 0.83415211E+01 0.10549362E+02 0.12866082E+02 - 0.15230084E+02 0.17576957E+02 0.19840766E+02 0.21955378E+02 0.23855813E+02 - 0.25479578E+02 0.26767971E+02 0.27667326E+02 0.28130177E+02 0.28116311E+02 - 0.27593697E+02 0.26539270E+02 0.24939543E+02 0.22791050E+02 0.20100597E+02 - 0.16885314E+02 0.13172513E+02 0.89993411E+01 0.44122390E+01 -0.53378269E+00 - -0.57760488E+01 -0.11245281E+02 -0.16866800E+02 -0.22561849E+02 -0.28249001E+02 - -0.33845646E+02 -0.39269502E+02 -0.44440136E+02 -0.49280465E+02 -0.53718197E+02 - -0.57687188E+02 -0.61128685E+02 -0.63992432E+02 -0.66237613E+02 -0.67833606E+02 - -0.68760545E+02 -0.69009664E+02 -0.68583428E+02 -0.67495433E+02 -0.65770090E+02 - -0.63442098E+02 -0.60555708E+02 -0.57163805E+02 -0.53326821E+02 -0.49111508E+02 - -0.44589593E+02 -0.39836348E+02 -0.34929104E+02 -0.29945748E+02 -0.24963222E+02 - -0.20056074E+02 -0.15295076E+02 -0.10745953E+02 -0.64682338E+01 -0.25142655E+01 - 0.10716084E+01 0.42536748E+01 0.70052810E+01 0.93090593E+01 0.11156945E+02 - 0.12549993E+02 0.13498002E+02 0.14018953E+02 0.14138294E+02 0.13888075E+02 - 0.13305968E+02 0.12434194E+02 0.11318386E+02 0.10006419E+02 0.85472327E+01 - 0.69896729E+01 0.53813895E+01 0.37678038E+01 0.21911757E+01 0.68978759E+00 - -0.70273913E+00 -0.19579816E+01 -0.30531006E+01 -0.39710678E+01 -0.47007376E+01 - -0.52367654E+01 -0.55793834E+01 -0.57340434E+01 -0.57109436E+01 -0.55244555E+01 - -0.51924705E+01 -0.47356891E+01 -0.41768715E+01 -0.35400746E+01 -0.28498946E+01 - Real Space Part - 0.00000000E+00 -0.48227615E+00 -0.19259924E+01 -0.43218270E+01 -0.76542931E+01 - -0.11901813E+02 -0.17036822E+02 -0.23025901E+02 -0.29829943E+02 -0.37404339E+02 - -0.45699208E+02 -0.54659642E+02 -0.64225990E+02 -0.74334163E+02 -0.84915977E+02 - -0.95899509E+02 -0.10720949E+03 -0.11876773E+03 -0.13049355E+03 -0.14230424E+03 - -0.15411555E+03 -0.16584219E+03 -0.17739838E+03 -0.18869832E+03 -0.19965680E+03 - -0.21018973E+03 -0.22021468E+03 -0.22965150E+03 -0.23842280E+03 -0.24645459E+03 - -0.25367674E+03 -0.26002360E+03 -0.26543441E+03 -0.26985387E+03 -0.27323256E+03 - -0.27552736E+03 -0.27670183E+03 -0.27672659E+03 -0.27557958E+03 -0.27324630E+03 - -0.26972004E+03 -0.26500194E+03 -0.25910114E+03 -0.25203470E+03 -0.24382757E+03 - -0.23451246E+03 -0.22412959E+03 -0.21272644E+03 -0.20035739E+03 -0.18708325E+03 - -0.17297081E+03 -0.15809224E+03 -0.14252444E+03 -0.12634837E+03 -0.10964826E+03 - -0.92510798E+02 -0.75024281E+02 -0.57277678E+02 -0.39359703E+02 -0.21357832E+02 - -0.33573138E+01 0.14559833E+02 0.32315701E+02 0.49835732E+02 0.67004444E+02 - 0.82697491E+02 0.96399960E+02 0.10810340E+03 0.11780572E+03 0.12551816E+03 - 0.13126606E+03 0.13508912E+03 0.13704142E+03 0.13719156E+03 0.13562244E+03 - 0.13243121E+03 0.12772889E+03 0.12164004E+03 0.11430234E+03 0.10586591E+03 - 0.96492755E+02 0.86356045E+02 0.75639126E+02 0.64534816E+02 0.53244144E+02 - 0.41975555E+02 0.30943542E+02 0.20367505E+02 0.10470495E+02 0.14778660E+01 - -0.63841387E+01 -0.12889751E+02 -0.17815121E+02 -0.20939802E+02 -0.22049557E+02 - -0.20929218E+02 -0.17372684E+02 -0.11408333E+02 -0.15401806E+01 0.00000000E+00 - Non local Part - 0 2 1.07991489651719 - 3.85469055678284 9.01330111108626 9.01330111108626 - 21.1533637116956 - Reciprocal Space Part - -0.12836504E+02 -0.13037497E+02 -0.13636592E+02 -0.14622218E+02 -0.15975346E+02 - -0.17669866E+02 -0.19673114E+02 -0.21946513E+02 -0.24446345E+02 -0.27124606E+02 - -0.29929954E+02 -0.32808713E+02 -0.35705910E+02 -0.38566340E+02 -0.41335617E+02 - -0.43961202E+02 -0.46393380E+02 -0.48586177E+02 -0.50498176E+02 -0.52093249E+02 - -0.53341161E+02 -0.54218051E+02 -0.54706780E+02 -0.54797140E+02 -0.54485915E+02 - -0.53776813E+02 -0.52680252E+02 -0.51213022E+02 -0.49397831E+02 -0.47262735E+02 - -0.44840487E+02 -0.42167800E+02 -0.39284555E+02 -0.36232972E+02 -0.33056747E+02 - -0.29800201E+02 -0.26507431E+02 -0.23221497E+02 -0.19983660E+02 -0.16832681E+02 - -0.13804194E+02 -0.10930172E+02 -0.82384765E+01 -0.57525253E+01 -0.34910490E+01 - -0.14679636E+01 0.30765535E+00 0.18314968E+01 0.31038432E+01 0.41293108E+01 - 0.49165128E+01 0.54776546E+01 0.58280736E+01 0.59857369E+01 0.59707096E+01 - 0.58046075E+01 0.55100468E+01 0.51101040E+01 0.46277984E+01 0.40856065E+01 - 0.35050189E+01 0.29061483E+01 0.23073935E+01 0.17251650E+01 0.11736764E+01 - 0.66480043E+00 0.20799121E+00 -0.18972992E+00 -0.52372860E+00 -0.79165635E+00 - -0.99330014E+00 -0.11303894E+01 -0.12063685E+01 -0.12261418E+01 -0.11958010E+01 - -0.11223419E+01 -0.10133789E+01 -0.87686603E+00 -0.72082981E+00 -0.55312196E+00 - -0.38119639E+00 -0.21191544E+00 -0.51388613E-01 0.95153913E-01 0.22345169E+00 - 0.33026825E+00 0.41341014E+00 0.47171249E+00 0.50499393E+00 0.51398417E+00 - 0.50022830E+00 0.46597227E+00 0.41403420E+00 0.34766651E+00 0.27041358E+00 - 0.18596975E+00 0.98042023E-01 0.10221454E-01 -0.74133186E-01 -0.15199664E+00 - Real Space Part - -0.22978971E+03 -0.22971876E+03 -0.22950570E+03 -0.22915004E+03 -0.22865090E+03 - -0.22800710E+03 -0.22721715E+03 -0.22627927E+03 -0.22519142E+03 -0.22395132E+03 - -0.22255651E+03 -0.22100437E+03 -0.21929214E+03 -0.21741704E+03 -0.21537622E+03 - -0.21316690E+03 -0.21078635E+03 -0.20823199E+03 -0.20550146E+03 -0.20259261E+03 - -0.19950362E+03 -0.19623303E+03 -0.19277982E+03 -0.18914343E+03 -0.18532385E+03 - 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - End of Dataset - PAW_PBE O 08Apr2002 - 6.00000000000000 - parameters from PSCTR are: - VRHFIN =O: s2p4 - LEXCH = PE - EATOM = 432.3788 eV, 31.7789 Ry - - TITEL = PAW_PBE O 08Apr2002 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.200 partial core radius - POMASS = 16.000; ZVAL = 6.000 mass and valenz - RCORE = 1.520 outmost cutoff radius - RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) - ENMAX = 400.000; ENMIN = 300.000 eV - ICORE = 2 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 605.392 - DEXC = 0.000 - RMAX = 1.553 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 1.550 radius for radial grids - RDEPT = 1.329 core radius for aug-charge - - Atomic configuration - 4 entries - n l j E occ. - 1 0 0.50 -514.6923 2.0000 - 2 0 0.50 -23.9615 2.0000 - 2 1 0.50 -9.0305 4.0000 - 3 2 1.50 -9.5241 0.0000 - Description - l E TYP RCUT TYP RCUT - 0 -23.9615318 23 1.200 - 0 -9.5240782 23 1.200 - 1 -9.0304911 23 1.520 - 1 8.1634956 23 1.520 - 2 -9.5240782 7 1.500 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 163. 160. 159. 156. 154. 151. 148. 146. - 142. 139. 137. 134. 130. 126. 123. 119. - 115. 111. 108. 102. 98.8 95.2 90.0 86.6 - 83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4 - 49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4 - 23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47 - 7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37 - 1.03 0.721 0.493 0.329 0.215 0.138 0.882E-01 0.534E-01 - 0.367E-01 0.267E-01 0.223E-01 0.205E-01 0.193E-01 0.181E-01 0.162E-01 0.138E-01 - 0.112E-01 0.878E-02 0.646E-02 0.490E-02 0.370E-02 0.300E-02 0.259E-02 0.238E-02 - 0.219E-02 0.196E-02 0.167E-02 0.132E-02 0.100E-02 0.764E-03 0.617E-03 0.544E-03 - 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 - End of Dataset diff --git a/python/converters/plovasp/examples/lunio3/plo.cfg b/python/converters/plovasp/examples/lunio3/plo.cfg deleted file mode 100644 index 838e95b3..00000000 --- a/python/converters/plovasp/examples/lunio3/plo.cfg +++ /dev/null @@ -1,12 +0,0 @@ -[General] -DOSMESH = 401 - -[Shell 1] -EWINDOW = -8.6 2.7 -#EWINDOW = -0.6 2.7 -LSHELL = 2 -IONS = 5..8 -NORMION = True -TRANSFILE = rotations -#TRANSFILE = rot_dz2_dx2 -NORMALIZE = True diff --git a/python/converters/plovasp/examples/lunio3/rot_dz2_dx2 b/python/converters/plovasp/examples/lunio3/rot_dz2_dx2 deleted file mode 100644 index dc2b592e..00000000 --- a/python/converters/plovasp/examples/lunio3/rot_dz2_dx2 +++ /dev/null @@ -1,18 +0,0 @@ -# Rotations to the local frames - -# Atom 1, Euler angles: 44.57639968 16.85783381 -11.27701880 - 0.02793493813 -0.09400347991 0.87385177595 -0.47142545676 0.06726141074 - -0.87830274777 -0.28356545426 0.00107688253 0.06072810673 0.38011294872 - -# Atom 2, Euler angles: 47.67919913 16.85783423 11.27702026 - -0.02793494291 0.09400349403 0.87385176987 -0.47142546468 0.06726141256 - -0.84565748799 -0.27808790765 -0.00680142052 -0.08187952499 -0.44808482755 - -# Atom 3, Euler angles:-133.92682764 17.32502138 165.73386489 - 0.03668336697 0.12133769713 0.86698007031 0.47720500874 0.06747170631 - -0.85519672598 0.29102955535 -0.00287628125 -0.06301365234 0.42421853379 - -# Atom 4, Euler angles:-135.60182669 17.32502172 -165.73386378 - -0.03668337098 -0.12133770845 0.86698006522 0.47720501465 0.06747170748 - -0.84809293709 0.29001625337 0.00161325481 0.06758002057 -0.43824568573 - diff --git a/python/converters/plovasp/examples/lunio3/rotations b/python/converters/plovasp/examples/lunio3/rotations deleted file mode 100644 index d984c229..00000000 --- a/python/converters/plovasp/examples/lunio3/rotations +++ /dev/null @@ -1,30 +0,0 @@ -# Rotations to the local frames - -# Atom 1, Euler angles: 44.57639968 16.85783381 -11.27701880 - 0.38045444863 0.05847209742 0.07282374934 0.27130935338 0.87916060116 - -0.26548421431 0.78270891327 0.33738843326 0.43922773606 -0.10066245585 - 0.02793493813 -0.09400347991 0.87385177595 -0.47142545676 0.06726141074 - 0.11214484811 -0.54286439359 0.34241445738 0.71241867354 -0.26064104853 - -0.87830274777 -0.28356545426 0.00107688253 0.06072810673 0.38011294872 - -# Atom 2, Euler angles: 47.67919913 16.85783423 11.27702026 - -0.44835779602 -0.08059449489 0.07251344244 0.26569233153 0.84653954413 - -0.10160916307 0.51163832768 0.35542791179 0.72915358208 -0.26440093208 - -0.02793494291 0.09400349403 0.87385176987 -0.47142546468 0.06726141256 - 0.26969226294 -0.80346823694 0.32365046757 0.41084840677 -0.09032628101 - -0.84565748799 -0.27808790765 -0.00680142052 -0.08187952499 -0.44808482755 - -# Atom 3, Euler angles:-133.92682764 17.32502138 165.73386489 - 0.42474364412 -0.05919623743 0.07674521204 -0.27806951500 0.85608186496 - 0.27929719729 0.78784591591 -0.35463192502 0.41101628718 0.08120158747 - 0.03668336697 0.12133769713 0.86698007031 0.47720500874 0.06747170631 - -0.09422739956 -0.52571244938 -0.34158989281 0.72252862625 0.27571062205 - -0.85519672598 0.29102955535 -0.00287628125 -0.06301365234 0.42421853379 - -# Atom 4, Euler angles:-135.60182669 17.32502172 -165.73386378 - -0.43875616246 0.06397634469 0.07678214913 -0.27699516110 0.84898659561 - 0.09192658044 0.51921347838 -0.34449569877 0.72588538389 0.27636930122 - -0.03668337098 -0.12133770845 0.86698006522 0.47720501465 0.06747170748 - -0.28006291089 -0.79214400488 -0.35180986204 0.40505852046 0.07893071297 - -0.84809293709 0.29001625337 0.00161325481 0.06758002057 -0.43824568573 - diff --git a/python/converters/plovasp/examples/lunio3/run_plovasp.sh b/python/converters/plovasp/examples/lunio3/run_plovasp.sh deleted file mode 100755 index 2e062ec0..00000000 --- a/python/converters/plovasp/examples/lunio3/run_plovasp.sh +++ /dev/null @@ -1,2 +0,0 @@ -PLOVASP_PATH=/path/to/triqs1.2/applications/dft_tools/src -PYTHONPATH=$PLOVASP_PATH/python:$PLOVASP_PATH/c:$PYTHONPATH pytriqs $PLOVASP_PATH/python/converters/plovasp/main.py $@ diff --git a/python/converters/plovasp/examples/simple/.gitignore b/python/converters/plovasp/examples/simple/.gitignore deleted file mode 100644 index 746c0dc3..00000000 --- a/python/converters/plovasp/examples/simple/.gitignore +++ /dev/null @@ -1,7 +0,0 @@ -* -!example.cfg -!INCAR -!KPOINTS -!POSCAR -!POTCAR -!conv_example.py diff --git a/python/converters/plovasp/examples/simple/INCAR b/python/converters/plovasp/examples/simple/INCAR deleted file mode 100644 index 38972805..00000000 --- a/python/converters/plovasp/examples/simple/INCAR +++ /dev/null @@ -1,42 +0,0 @@ -ADDGRID = TRUE -ALGO = NORMAL -EDIFF = 0.00001 -EDIFFG = -0.002 -EMAX = 13.0 -EMIN = -2.0 -ENCUT = 550 -ENAUG = 1100 -IBRION = -1 -ICHARG = 11 -ISIF = 4 -ISMEAR = -5 -ISPIN = 1 -ISYM = -1 -LASPH = TRUE -LCHARG = TRUE -LDAU = False -LDAUJ = 0 1.0 0 0 0 -LDAUL = -1 2 -1 -LDAUTYPE = 1 -LDAUU = 0 5.0 0 0 0 -LDAUPRINT = 1 -LMAXMIX = 6 -LORBIT = 0 -LREAL = False -ROPT = 1e-3 1e-3 1e-3 -LWAVE = FALSE -NBANDS = 16 -NEDOS = 501 -NELM = 100 -NELMDL = -7 -NELMIN = 7 -NPAR = 4 -NSIM = 8 -NSW = 0 -POTIM = 0.4 -PREC = Accurate -SIGMA = 0.1 -SMASS = 0.5 -SYMPREC = 1.0e-6 - -LOCPROJ = 1 : d : Hy diff --git a/python/converters/plovasp/examples/simple/KPOINTS b/python/converters/plovasp/examples/simple/KPOINTS deleted file mode 100644 index 3b8ae92f..00000000 --- a/python/converters/plovasp/examples/simple/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -Automatic kpoint scheme -0 -Gamma -2 2 2 diff --git a/python/converters/plovasp/examples/simple/POSCAR b/python/converters/plovasp/examples/simple/POSCAR deleted file mode 100644 index 89a0ebcb..00000000 --- a/python/converters/plovasp/examples/simple/POSCAR +++ /dev/null @@ -1,10 +0,0 @@ - V SF test - 2.9878 - -0.5 0.5 0.5 - 0.5 -0.5 0.5 - 0.5 0.5 -0.5 - V - 1 -Direct - 0.0 0.0 0.0 - diff --git a/python/converters/plovasp/examples/simple/POTCAR b/python/converters/plovasp/examples/simple/POTCAR deleted file mode 100644 index 12016f20..00000000 --- a/python/converters/plovasp/examples/simple/POTCAR +++ /dev/null @@ -1,2615 +0,0 @@ - PAW_PBE V_pv 07Sep2000 - 11.0000000000000 - parameters from PSCTR are: - VRHFIN =V: p6 d4 s1 - LEXCH = PE - EATOM = 1321.6206 eV, 97.1364 Ry - - TITEL = PAW_PBE V_pv 07Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.700 partial core radius - POMASS = 50.941; ZVAL = 11.000 mass and valenz - RCORE = 2.300 outmost cutoff radius - RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) - ENMAX = 263.673; ENMIN = 197.755 eV - RCLOC = 1.779 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 598.473 - DEXC = 0.000 - RMAX = 2.359 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.430 radius for radial grids - RDEPT = 1.700 core radius for aug-charge - - Atomic configuration - 8 entries - n l j E occ. - 1 0 0.50 -5360.7193 2.0000 - 2 0 0.50 -598.4546 2.0000 - 2 1 1.50 -499.0155 6.0000 - 3 0 0.50 -66.5711 2.0000 - 3 1 1.50 -40.5282 6.0000 - 3 2 2.50 -2.4291 4.0000 - 4 0 0.50 -3.8743 1.0000 - 4 3 2.50 -1.3606 0.0000 - Description - l E TYP RCUT TYP RCUT - 1 -40.5282431 23 2.000 - 1 5.4423304 23 2.000 - 2 -2.4290905 23 2.300 - 2 -1.0472488 23 2.300 - 0 -3.8742754 23 2.300 - 0 27.2116520 23 2.300 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 203. 201. 199. 197. 195. 192. 188. 186. - 183. 178. 176. 172. 168. 163. 158. 153. - 148. 143. 138. 130. 125. 120. 112. 107. - 101. 93.7 86.2 81.3 74.2 67.4 60.9 54.8 - 49.0 43.6 38.6 33.9 28.3 24.6 20.1 17.2 - 13.8 10.9 8.49 6.51 4.92 3.65 2.65 1.73 - 1.20 0.730 0.430 0.276 0.160 0.986E-01 0.676E-01 0.597E-01 - 0.581E-01 0.572E-01 0.540E-01 0.478E-01 0.395E-01 0.306E-01 0.224E-01 0.149E-01 - 0.104E-01 0.725E-02 0.581E-02 0.531E-02 0.512E-02 0.486E-02 0.429E-02 0.350E-02 - 0.266E-02 0.194E-02 0.138E-02 0.111E-02 0.971E-03 0.909E-03 0.834E-03 0.730E-03 - 0.586E-03 0.447E-03 0.341E-03 0.272E-03 0.240E-03 0.221E-03 0.198E-03 0.165E-03 - 0.128E-03 0.991E-04 0.811E-04 0.742E-04 0.685E-04 0.591E-04 0.456E-04 0.348E-04 - 0.300E-04 0.288E-04 0.257E-04 0.200E-04 -END of PSCTR-controll parameters - local part - 81.2582175088937 - 0.12520155E+03 0.12517981E+03 0.12511456E+03 0.12500592E+03 0.12485400E+03 - 0.12465901E+03 0.12442117E+03 0.12414078E+03 0.12381816E+03 0.12345372E+03 - 0.12304786E+03 0.12260105E+03 0.12211382E+03 0.12158669E+03 0.12102027E+03 - 0.12041518E+03 0.11977208E+03 0.11909168E+03 0.11837471E+03 0.11762197E+03 - 0.11683425E+03 0.11601242E+03 0.11515736E+03 0.11426998E+03 0.11335124E+03 - 0.11240212E+03 0.11142363E+03 0.11041681E+03 0.10938271E+03 0.10832243E+03 - 0.10723705E+03 0.10612770E+03 0.10499551E+03 0.10384164E+03 0.10266723E+03 - 0.10147346E+03 0.10026151E+03 0.99032560E+02 0.97787805E+02 0.96528437E+02 - 0.95255652E+02 0.93970646E+02 0.92674615E+02 0.91368748E+02 0.90054231E+02 - 0.88732243E+02 0.87403952E+02 0.86070515E+02 0.84733077E+02 0.83392768E+02 - 0.82050700E+02 0.80707970E+02 0.79365655E+02 0.78024809E+02 0.76686468E+02 - 0.75351644E+02 0.74021324E+02 0.72696472E+02 0.71378024E+02 0.70066890E+02 - 0.68763953E+02 0.67470065E+02 0.66186049E+02 0.64912699E+02 0.63650775E+02 - 0.62401006E+02 0.61164089E+02 0.59940687E+02 0.58731430E+02 0.57536914E+02 - 0.56357702E+02 0.55194322E+02 0.54047268E+02 0.52917001E+02 0.51803948E+02 - 0.50708500E+02 0.49631019E+02 0.48571829E+02 0.47531224E+02 0.46509463E+02 - 0.45506773E+02 0.44523351E+02 0.43559359E+02 0.42614931E+02 0.41690167E+02 - 0.40785141E+02 0.39899895E+02 0.39034445E+02 0.38188777E+02 0.37362852E+02 - 0.36556606E+02 0.35769948E+02 0.35002765E+02 0.34254919E+02 0.33526252E+02 - 0.32816583E+02 0.32125712E+02 0.31453419E+02 0.30799467E+02 0.30163599E+02 - 0.29545544E+02 0.28945016E+02 0.28361713E+02 0.27795321E+02 0.27245514E+02 - 0.26711954E+02 0.26194294E+02 0.25692177E+02 0.25205240E+02 0.24733110E+02 - 0.24275412E+02 0.23831762E+02 0.23401773E+02 0.22985057E+02 0.22581219E+02 - 0.22189868E+02 0.21810607E+02 0.21443043E+02 0.21086781E+02 0.20741430E+02 - 0.20406600E+02 0.20081906E+02 0.19766964E+02 0.19461396E+02 0.19164832E+02 - 0.18876903E+02 0.18597249E+02 0.18325517E+02 0.18061361E+02 0.17804443E+02 - 0.17554433E+02 0.17311008E+02 0.17073857E+02 0.16842677E+02 0.16617172E+02 - 0.16397060E+02 0.16182067E+02 0.15971928E+02 0.15766390E+02 0.15565211E+02 - 0.15368157E+02 0.15175008E+02 0.14985554E+02 0.14799592E+02 0.14616936E+02 - 0.14437405E+02 0.14260832E+02 0.14087059E+02 0.13915937E+02 0.13747331E+02 - 0.13581112E+02 0.13417162E+02 0.13255373E+02 0.13095646E+02 0.12937891E+02 - 0.12782026E+02 0.12627979E+02 0.12475685E+02 0.12325087E+02 0.12176136E+02 - 0.12028789E+02 0.11883010E+02 0.11738772E+02 0.11596049E+02 0.11454826E+02 - 0.11315089E+02 0.11176831E+02 0.11040048E+02 0.10904742E+02 0.10770918E+02 - 0.10638582E+02 0.10507747E+02 0.10378425E+02 0.10250632E+02 0.10124386E+02 - 0.99997066E+01 0.98766131E+01 0.97551271E+01 0.96352704E+01 0.95170649E+01 - 0.94005324E+01 0.92856943E+01 0.91725715E+01 0.90611838E+01 0.89515499E+01 - 0.88436873E+01 0.87376117E+01 0.86333373E+01 0.85308764E+01 0.84302390E+01 - 0.83314332E+01 0.82344647E+01 0.81393369E+01 0.80460505E+01 0.79546040E+01 - 0.78649930E+01 0.77772104E+01 0.76912468E+01 0.76070896E+01 0.75247239E+01 - 0.74441322E+01 0.73652940E+01 0.72881868E+01 0.72127853E+01 0.71390621E+01 - 0.70669873E+01 0.69965291E+01 0.69276536E+01 0.68603249E+01 0.67945055E+01 - 0.67301563E+01 0.66672364E+01 0.66057039E+01 0.65455155E+01 0.64866268E+01 - 0.64289927E+01 0.63725673E+01 0.63173040E+01 0.62631559E+01 0.62100761E+01 - 0.61580172E+01 0.61069324E+01 0.60567748E+01 0.60074983E+01 0.59590572E+01 - 0.59114065E+01 0.58645023E+01 0.58183014E+01 0.57727621E+01 0.57278436E+01 - 0.56835067E+01 0.56397135E+01 0.55964277E+01 0.55536147E+01 0.55112415E+01 - 0.54692769E+01 0.54276917E+01 0.53864583E+01 0.53455513E+01 0.53049471E+01 - 0.52646242E+01 0.52245631E+01 0.51847462E+01 0.51451578E+01 0.51057843E+01 - 0.50666139E+01 0.50276369E+01 0.49888450E+01 0.49502320E+01 0.49117934E+01 - 0.48735261E+01 0.48354289E+01 0.47975020E+01 0.47597468E+01 0.47221665E+01 - 0.46847653E+01 0.46475485E+01 0.46105228E+01 0.45736957E+01 0.45370756E+01 - 0.45006716E+01 0.44644937E+01 0.44285522E+01 0.43928580E+01 0.43574223E+01 - 0.43222566E+01 0.42873725E+01 0.42527816E+01 0.42184956E+01 0.41845261E+01 - 0.41508843E+01 0.41175813E+01 0.40846278E+01 0.40520339E+01 0.40198096E+01 - 0.39879639E+01 0.39565055E+01 0.39254422E+01 0.38947812E+01 0.38645288E+01 - 0.38346907E+01 0.38052716E+01 0.37762753E+01 0.37477048E+01 0.37195622E+01 - 0.36918486E+01 0.36645645E+01 0.36377091E+01 0.36112809E+01 0.35852778E+01 - 0.35596965E+01 0.35345329E+01 0.35097823E+01 0.34854391E+01 0.34614970E+01 - 0.34379487E+01 0.34147867E+01 0.33920026E+01 0.33695872E+01 0.33475311E+01 - 0.33258243E+01 0.33044563E+01 0.32834162E+01 0.32626929E+01 0.32422749E+01 - 0.32221506E+01 0.32023081E+01 0.31827355E+01 0.31634210E+01 0.31443525E+01 - 0.31255181E+01 0.31069059E+01 0.30885044E+01 0.30703020E+01 0.30522874E+01 - 0.30344497E+01 0.30167780E+01 0.29992620E+01 0.29818919E+01 0.29646579E+01 - 0.29475509E+01 0.29305624E+01 0.29136842E+01 0.28969085E+01 0.28802284E+01 - 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0.36986886E-01 0.37483667E-01 0.36929456E-01 0.35436287E-01 0.33128266E-01 - 0.30137847E-01 0.26602214E-01 0.22659832E-01 0.18447226E-01 0.14096038E-01 - 0.97303997E-02 0.54646584E-02 0.14014756E-02 -0.23696798E-02 -0.57736411E-02 - Real Space Part - 0.00000000E+00 0.35300098E+00 0.70495709E+00 0.10548270E+01 0.14015766E+01 - 0.17441823E+01 0.20816349E+01 0.24129429E+01 0.27371357E+01 0.30532675E+01 - 0.33604203E+01 0.36577070E+01 0.39442750E+01 0.42193092E+01 0.44820344E+01 - 0.47317192E+01 0.49676776E+01 0.51892727E+01 0.53959183E+01 0.55870818E+01 - 0.57622860E+01 0.59211113E+01 0.60631973E+01 0.61882446E+01 0.62960161E+01 - 0.63863381E+01 0.64591012E+01 0.65142613E+01 0.65518396E+01 0.65719233E+01 - 0.65746651E+01 0.65602833E+01 0.65290607E+01 0.64813443E+01 0.64175437E+01 - 0.63381299E+01 0.62436333E+01 0.61346423E+01 0.60118003E+01 0.58758036E+01 - 0.57273987E+01 0.55673786E+01 0.53965800E+01 0.52158798E+01 0.50261908E+01 - 0.48284578E+01 0.46236539E+01 0.44127753E+01 0.41968373E+01 0.39768693E+01 - 0.37539099E+01 0.35290021E+01 0.33031881E+01 0.30775046E+01 0.28529770E+01 - 0.26306148E+01 0.24114065E+01 0.21963141E+01 0.19862689E+01 0.17821659E+01 - 0.15848597E+01 0.13951594E+01 0.12138250E+01 0.10415626E+01 0.87902101E+00 - 0.72678804E+00 0.58538719E+00 0.45527482E+00 0.33683750E+00 0.23038985E+00 - 0.13617270E+00 0.54351594E-01 -0.14984105E-01 -0.71821705E-01 -0.11622346E+00 - -0.14831768E+00 -0.16897763E+00 -0.18097417E+00 -0.18470334E+00 -0.18030673E+00 - -0.16801383E+00 -0.14814100E+00 -0.12107588E+00 -0.87338611E-01 -0.48074641E-01 - -0.10354897E-02 -0.73497311E-03 0.56864932E-04 0.13466683E-04 -0.24089351E-05 - -0.12111213E-06 0.72386227E-07 -0.64391007E-08 -0.11204669E-08 0.35709406E-09 - -0.31246986E-10 -0.51957018E-11 0.20143003E-11 -0.30007130E-12 0.38968281E-14 - Reciprocal Space Part - 0.00000000E+00 0.53484156E+00 0.10617988E+01 0.15731103E+01 0.20612587E+01 - 0.25190874E+01 0.29399110E+01 0.33176181E+01 0.36467641E+01 0.39226528E+01 - 0.41414055E+01 0.43000158E+01 0.43963909E+01 0.44293764E+01 0.43987666E+01 - 0.43052987E+01 0.41506317E+01 0.39373110E+01 0.36687182E+01 0.33490078E+01 - 0.29830331E+01 0.25762602E+01 0.21346745E+01 0.16646789E+01 0.11729878E+01 - 0.66651682E+00 0.15227168E+00 -0.36276268E+00 -0.87173055E+00 -0.13680097E+01 - -0.18453096E+01 -0.22977622E+01 -0.27200038E+01 -0.31072469E+01 -0.34553401E+01 - -0.37608171E+01 -0.40209325E+01 -0.42336844E+01 -0.43978248E+01 -0.45128566E+01 - -0.45790180E+01 -0.45972556E+01 -0.45691857E+01 -0.44970460E+01 -0.43836385E+01 - -0.42322638E+01 -0.40466500E+01 -0.38308764E+01 -0.35892937E+01 -0.33264429E+01 - -0.30469732E+01 -0.27555616E+01 -0.24568349E+01 -0.21552956E+01 -0.18552531E+01 - -0.15607611E+01 -0.12755613E+01 -0.10030365E+01 -0.74617049E+00 -0.50751813E+00 - -0.28918354E+00 -0.92807862E-01 0.80434178E-01 0.22982906E+00 0.35511109E+00 - 0.45644142E+00 0.53438031E+00 0.58985328E+00 0.62411228E+00 0.63869265E+00 - 0.63536711E+00 0.61609766E+00 0.58298641E+00 0.53822660E+00 0.48405440E+00 - 0.42270277E+00 0.35635796E+00 0.28711947E+00 0.21696413E+00 0.14771481E+00 - 0.81014095E-01 0.18303279E-01 -0.39193180E-01 -0.90477746E-01 -0.13478449E+00 - -0.17157856E+00 -0.20055078E+00 -0.22160770E+00 -0.23485760E+00 -0.24059296E+00 - -0.23927003E+00 -0.23148602E+00 -0.21795465E+00 -0.19948054E+00 -0.17693337E+00 - -0.15122201E+00 -0.12326957E+00 -0.93989685E-01 -0.64264510E-01 -0.34924975E-01 - Real Space Part - 0.00000000E+00 -0.88793600E+00 -0.17720240E+01 -0.26484335E+01 -0.35133696E+01 - -0.43630898E+01 -0.51939216E+01 -0.60022795E+01 -0.67846815E+01 -0.75377652E+01 - -0.82583038E+01 -0.89432209E+01 -0.95896054E+01 -0.10194725E+02 -0.10756040E+02 - -0.11271214E+02 -0.11738128E+02 -0.12154887E+02 -0.12519836E+02 -0.12831560E+02 - -0.13088899E+02 -0.13290951E+02 -0.13437075E+02 -0.13526902E+02 -0.13560329E+02 - -0.13537528E+02 -0.13458942E+02 -0.13325285E+02 -0.13137540E+02 -0.12896955E+02 - -0.12605040E+02 -0.12263557E+02 -0.11874514E+02 -0.11440159E+02 -0.10962964E+02 - -0.10445620E+02 -0.98910208E+01 -0.93022493E+01 -0.86825637E+01 -0.80353816E+01 - -0.73642627E+01 -0.66728916E+01 -0.59650585E+01 -0.52446405E+01 -0.45155816E+01 - -0.37818716E+01 -0.30475257E+01 -0.23165625E+01 -0.15929830E+01 -0.88074817E+00 - -0.18375766E+00 0.49417231E+00 0.11493303E+01 0.17781310E+01 0.23771358E+01 - 0.29430730E+01 0.34728572E+01 0.39636084E+01 0.44126690E+01 0.48176210E+01 - 0.51763013E+01 0.54868160E+01 0.57475533E+01 0.59571945E+01 0.61147246E+01 - 0.62194397E+01 0.62709542E+01 0.62692051E+01 0.62144551E+01 0.61072936E+01 - 0.59486360E+01 0.57397210E+01 0.54821058E+01 0.51776586E+01 0.48285355E+01 - 0.44371029E+01 0.40112577E+01 0.35739399E+01 0.31296193E+01 0.26802991E+01 - 0.22281850E+01 0.17756953E+01 0.13253555E+01 0.88034016E+00 0.44867434E+00 - 0.92398884E-02 0.65592573E-02 -0.50749029E-03 -0.12018322E-03 0.21498508E-04 - 0.10808636E-05 -0.64600988E-06 0.57465665E-07 0.99995904E-08 -0.31868823E-08 - 0.27886382E-09 0.46369922E-10 -0.17976780E-10 0.26788597E-11 -0.37099215E-13 - Non local Part - 2 2 1.24817825544202 - 15.2575466052625 18.1816933436483 18.1816933436483 - 21.6507413889274 - Reciprocal Space Part - 0.00000000E+00 0.20612659E+00 0.81991623E+00 0.18276712E+01 0.32068037E+01 - 0.49261949E+01 0.69466940E+01 0.92217495E+01 0.11698167E+02 0.14316986E+02 - 0.17014463E+02 0.19723151E+02 0.22373060E+02 0.24892888E+02 0.27211293E+02 - 0.29258204E+02 0.30966140E+02 0.32271513E+02 0.33115906E+02 0.33447289E+02 - 0.33221157E+02 0.32401564E+02 0.30962040E+02 0.28886351E+02 0.26169100E+02 - 0.22816148E+02 0.18844832E+02 0.14283980E+02 0.91737067E+01 0.35649954E+01 - -0.24809436E+01 -0.88935226E+01 -0.15593831E+02 -0.22495872E+02 -0.29507975E+02 - -0.36534342E+02 -0.43476713E+02 -0.50236120E+02 -0.56714683E+02 -0.62817425E+02 - -0.68454060E+02 -0.73540720E+02 -0.78001583E+02 -0.81770358E+02 -0.84791609E+02 - -0.87021866E+02 -0.88430520E+02 -0.89000450E+02 -0.88728400E+02 -0.87625062E+02 - -0.85714882E+02 -0.83035584E+02 -0.79637417E+02 -0.75582149E+02 -0.70941815E+02 - -0.65797261E+02 -0.60236511E+02 -0.54352983E+02 -0.48243612E+02 -0.42006909E+02 - -0.35741005E+02 -0.29541727E+02 -0.23500740E+02 -0.17703813E+02 -0.12229232E+02 - -0.71464039E+01 -0.25146788E+01 0.16175819E+01 0.52136766E+01 0.82489590E+01 - 0.10710955E+02 0.12599202E+02 0.13924817E+02 0.14709816E+02 0.14986196E+02 - 0.14794820E+02 0.14184119E+02 0.13208667E+02 0.11927653E+02 0.10403293E+02 - 0.86992312E+01 0.68789573E+01 0.50042941E+01 0.31339804E+01 0.13223880E+01 - -0.38159964E+00 -0.19355228E+01 -0.33040771E+01 -0.44596291E+01 -0.53825085E+01 - -0.60610781E+01 -0.64915876E+01 -0.66778216E+01 -0.66305609E+01 -0.63668771E+01 - -0.59092869E+01 -0.52847951E+01 -0.45238570E+01 -0.36592925E+01 -0.27251845E+01 - Real Space Part - 0.00000000E+00 -0.50662015E+00 -0.20226349E+01 -0.45365320E+01 -0.80292079E+01 - -0.12474092E+02 -0.17837321E+02 -0.24077960E+02 -0.31148271E+02 -0.38994030E+02 - -0.47554883E+02 -0.56764749E+02 -0.66552265E+02 -0.76841262E+02 -0.87551285E+02 - -0.98598138E+02 -0.10989447E+03 -0.12135038E+03 -0.13287403E+03 -0.14437234E+03 - -0.15575160E+03 -0.16691818E+03 -0.17777922E+03 -0.18824329E+03 -0.19822113E+03 - -0.20762628E+03 -0.21637577E+03 -0.22439081E+03 -0.23159739E+03 -0.23792690E+03 - -0.24331673E+03 -0.24771080E+03 -0.25106008E+03 -0.25332305E+03 -0.25446612E+03 - -0.25446398E+03 -0.25329993E+03 -0.25096608E+03 -0.24746358E+03 -0.24280270E+03 - -0.23700288E+03 -0.23009267E+03 -0.22210969E+03 -0.21310034E+03 -0.20311964E+03 - -0.19223081E+03 -0.18050491E+03 -0.16802029E+03 -0.15486207E+03 -0.14112145E+03 - -0.12689503E+03 -0.11228399E+03 -0.97393289E+02 -0.82330727E+02 -0.67206000E+02 - -0.52129697E+02 -0.37212258E+02 -0.22562894E+02 -0.82884892E+01 0.55075194E+01 - 0.18726268E+02 0.31274594E+02 0.43066150E+02 0.54022501E+02 0.64074192E+02 - 0.73161781E+02 0.81236810E+02 0.88262735E+02 0.94215771E+02 0.99085670E+02 - 0.10287641E+03 0.10560679E+03 0.10731090E+03 0.10803856E+03 0.10785611E+03 - 0.10684917E+03 0.10491614E+03 0.10137943E+03 0.96279145E+02 0.89776084E+02 - 0.82048236E+02 0.73288101E+02 0.63701847E+02 0.53508242E+02 0.42937138E+02 - 0.32228321E+02 0.21629715E+02 0.11396033E+02 0.17869974E+01 -0.69342712E+01 - -0.14503032E+02 -0.20654722E+02 -0.25126725E+02 -0.27660123E+02 -0.28003363E+02 - -0.25903579E+02 -0.21118856E+02 -0.13684756E+02 -0.18316611E+01 0.20481469E-11 - Reciprocal Space Part - 0.00000000E+00 -0.17556193E+00 -0.69825208E+00 -0.15561463E+01 -0.27295799E+01 - -0.41914586E+01 -0.59076899E+01 -0.78377299E+01 -0.99352411E+01 -0.12148852E+02 - -0.14423014E+02 -0.16698936E+02 -0.18915604E+02 -0.21010847E+02 -0.22922457E+02 - -0.24589333E+02 -0.25952641E+02 -0.26956961E+02 -0.27551416E+02 -0.27690740E+02 - -0.27336293E+02 -0.26456979E+02 -0.25030059E+02 -0.23041836E+02 -0.20488196E+02 - -0.17374985E+02 -0.13718217E+02 -0.95440972E+01 -0.48888468E+01 0.20165828E+00 - 0.56724493E+01 0.11460215E+02 0.17494235E+02 0.23697479E+02 0.29987859E+02 - 0.36279616E+02 0.42484804E+02 0.48514855E+02 0.54282196E+02 0.59701875E+02 - 0.64693163E+02 0.69181115E+02 0.73098028E+02 0.76384787E+02 0.78992057E+02 - 0.80881290E+02 0.82025528E+02 0.82409986E+02 0.82032383E+02 0.80903026E+02 - 0.79044642E+02 0.76491943E+02 0.73290957E+02 0.69498111E+02 0.65179108E+02 - 0.60407605E+02 0.55263738E+02 0.49832503E+02 0.44202059E+02 0.38461965E+02 - 0.32701404E+02 0.27007440E+02 0.21463330E+02 0.16146944E+02 0.11129328E+02 - 0.64734325E+01 0.22330399E+01 -0.15480813E+01 -0.48367882E+01 -0.76109243E+01 - -0.98594250E+01 -0.11582171E+02 -0.12789597E+02 -0.13502069E+02 -0.13749047E+02 - -0.13568071E+02 -0.13003575E+02 -0.12105587E+02 -0.10928335E+02 -0.95287975E+01 - -0.79652442E+01 -0.62957914E+01 -0.45770193E+01 -0.28626784E+01 -0.12025175E+01 - 0.35874127E+00 0.17822573E+01 0.30357402E+01 0.40939210E+01 0.49388197E+01 - 0.55598094E+01 0.59534820E+01 0.61233271E+01 0.60792386E+01 0.58368694E+01 - 0.54168581E+01 0.48439523E+01 0.41460597E+01 0.33532534E+01 0.24967635E+01 - Real Space Part - 0.00000000E+00 0.47026617E+00 0.18775123E+01 0.42111044E+01 0.74533957E+01 - 0.11579842E+02 0.16559160E+02 0.22353534E+02 0.28918863E+02 0.36205047E+02 - 0.44156323E+02 0.52711634E+02 0.61805032E+02 0.71366126E+02 0.81320556E+02 - 0.91590498E+02 0.10209520E+03 0.11275154E+03 0.12347460E+03 0.13417828E+03 - 0.14477592E+03 0.15518087E+03 0.16530720E+03 0.17507028E+03 0.18438745E+03 - 0.19317862E+03 0.20136692E+03 0.20887929E+03 0.21564708E+03 0.22160660E+03 - 0.22669967E+03 0.23087414E+03 0.23408433E+03 0.23629149E+03 0.23746417E+03 - 0.23757854E+03 0.23661872E+03 0.23457695E+03 0.23145379E+03 0.22725823E+03 - 0.22200772E+03 0.21572812E+03 0.20845363E+03 0.20022662E+03 0.19109738E+03 - 0.18112379E+03 0.17037099E+03 0.15891087E+03 0.14682156E+03 0.13418687E+03 - 0.12109559E+03 0.10764080E+03 0.93919060E+02 0.80029633E+02 0.66073552E+02 - 0.52152725E+02 0.38368969E+02 0.24823017E+02 0.11613507E+02 -0.11640488E+01 - -0.13418304E+02 -0.25063113E+02 -0.36018562E+02 -0.46211981E+02 -0.55578926E+02 - -0.64064129E+02 -0.71622405E+02 -0.78219498E+02 -0.83832873E+02 -0.88452427E+02 - -0.92081132E+02 -0.94735583E+02 -0.96446445E+02 -0.97258837E+02 -0.97233084E+02 - -0.96447254E+02 -0.94807702E+02 -0.91692320E+02 -0.87137238E+02 -0.81289422E+02 - -0.74311685E+02 -0.66380258E+02 -0.57684003E+02 -0.48423442E+02 -0.38809362E+02 - -0.29061755E+02 -0.19408171E+02 -0.10082482E+02 -0.13232374E+01 0.66278113E+01 - 0.13527350E+02 0.19132154E+02 0.23200718E+02 0.25494867E+02 0.25783134E+02 - 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pseudo wavefunction - 0.425651899470E-12 0.468540186333E-12 0.515749856817E-12 0.567716329487E-12 0.624918895275E-12 - 0.687885138018E-12 0.757195800405E-12 0.833490140215E-12 0.917471826240E-12 0.100991542828E-11 - 0.111167356106E-11 0.122368474798E-11 0.134698207714E-11 0.148270272967E-11 0.163209846797E-11 - 0.179654718088E-11 0.197756559198E-11 0.217682324853E-11 0.239615791979E-11 0.263759254693E-11 - 0.290335390076E-11 0.319589311944E-11 0.351790831548E-11 0.387236946069E-11 0.426254577845E-11 - 0.469203589599E-11 0.516480103484E-11 0.568520154548E-11 0.625803712321E-11 0.688859107607E-11 - 0.758267905327E-11 0.834670268332E-11 0.918770861679E-11 0.101134535181E-10 0.111324756058E-10 - 0.122541734014E-10 0.134888924124E-10 0.148480205498E-10 0.163440931599E-10 0.179909086384E-10 - 0.198036556945E-10 0.217990534370E-10 0.239955055763E-10 0.264132701633E-10 0.290746464305E-10 - 0.320041804601E-10 0.352288915737E-10 0.387785215341E-10 0.426858088556E-10 0.469867907537E-10 - 0.517211355191E-10 0.569325083812E-10 0.626689742357E-10 0.689834409508E-10 0.759341473402E-10 - 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - End of Dataset diff --git a/python/converters/plovasp/examples/simple/conv_example.py b/python/converters/plovasp/examples/simple/conv_example.py deleted file mode 100644 index 2ccb00ba..00000000 --- a/python/converters/plovasp/examples/simple/conv_example.py +++ /dev/null @@ -1,7 +0,0 @@ - -from vasp_converter import VaspConverter - -if __name__ == '__main__': - conv = VaspConverter('vasp') - conv.convert_dft_input() - diff --git a/python/converters/plovasp/examples/simple/example.cfg b/python/converters/plovasp/examples/simple/example.cfg deleted file mode 100644 index b0d24f3c..00000000 --- a/python/converters/plovasp/examples/simple/example.cfg +++ /dev/null @@ -1,7 +0,0 @@ - -[Shell 1] -LSHELL = 2 -IONS = 1 -EWINDOW = -15.0 5.0 - - diff --git a/python/converters/plovasp/examples/srvo3/.gitignore b/python/converters/plovasp/examples/srvo3/.gitignore deleted file mode 100644 index 54e33725..00000000 --- a/python/converters/plovasp/examples/srvo3/.gitignore +++ /dev/null @@ -1,9 +0,0 @@ -* -!.gitignore -!INCAR -!POSCAR -!POTCAR -!KPOINTS -!plo.cfg -!run_plovasp.sh -!conv_example.py diff --git a/python/converters/plovasp/examples/srvo3/INCAR b/python/converters/plovasp/examples/srvo3/INCAR deleted file mode 100644 index 04308650..00000000 --- a/python/converters/plovasp/examples/srvo3/INCAR +++ /dev/null @@ -1,43 +0,0 @@ -ADDGRID = TRUE -ALGO = NORMAL -EDIFF = 0.00001 -EDIFFG = -0.002 -EMAX = 13.0 -EMIN = -2.0 -ENCUT = 550 -ENAUG = 1100 -IBRION = -1 -ICHARG = 11 -ISIF = 4 -ISMEAR = -5 -ISPIN = 1 -ISYM = -1 -LASPH = TRUE -LCHARG = TRUE -LDAU = False -LDAUJ = 0 1.0 0 0 0 -LDAUL = -1 2 -1 -LDAUTYPE = 1 -LDAUU = 0 5.0 0 0 0 -LDAUPRINT = 1 -LMAXMIX = 6 -LORBIT = 0 -LREAL = False -ROPT = 1e-3 1e-3 1e-3 -LWAVE = FALSE -NBANDS = 32 -NEDOS = 501 -NELM = 100 -NELMDL = -7 -NELMIN = 7 -NPAR = 1 -NSIM = 8 -NSW = 0 -POTIM = 0.4 -PREC = Accurate -SIGMA = 0.1 -SMASS = 0.5 -SYMPREC = 1.0e-6 - -# Projectors -LOCPROJ = 2 : d : Hy diff --git a/python/converters/plovasp/examples/srvo3/KPOINTS b/python/converters/plovasp/examples/srvo3/KPOINTS deleted file mode 100644 index 65d8966c..00000000 --- a/python/converters/plovasp/examples/srvo3/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -Automatic kpoint scheme -0 -Gamma -3 3 3 diff --git a/python/converters/plovasp/examples/srvo3/POSCAR b/python/converters/plovasp/examples/srvo3/POSCAR deleted file mode 100644 index 3d27b556..00000000 --- a/python/converters/plovasp/examples/srvo3/POSCAR +++ /dev/null @@ -1,13 +0,0 @@ -SrVO3 - 3.841 - 1.0000000000000000 0.0000000000000000 0.0000000000000000 - 0.0000000000000000 1.0000000000000000 0.0000000000000000 - 0.0000000000000000 0.0000000000000000 1.0000000000000000 - Sr V O - 1 1 3 -Direct - 0.5 0.5 0.5 - 0.0 0.0 0.0 - 0.5 0.0 0.0 - 0.0 0.5 0.0 - 0.0 0.0 0.5 diff --git a/python/converters/plovasp/examples/srvo3/POTCAR b/python/converters/plovasp/examples/srvo3/POTCAR deleted file mode 100644 index f47a67a1..00000000 --- a/python/converters/plovasp/examples/srvo3/POTCAR +++ /dev/null @@ -1,7739 +0,0 @@ - PAW_PBE Sr_sv 07Sep2000 - 10.0000000000000 - parameters from PSCTR are: - VRHFIN =Sr: 4s4p5s - LEXCH = PE - EATOM = 843.0319 eV, 61.9611 Ry - - TITEL = PAW_PBE Sr_sv 07Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 2.200 partial core radius - POMASS = 87.620; ZVAL = 10.000 mass and valenz - RCORE = 2.500 outmost cutoff radius - RWIGS = 4.040; RWIGS = 2.138 wigner-seitz radius (au A) - ENMAX = 229.353; ENMIN = 172.014 eV - RCLOC = 2.201 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 366.804 - DEXC = 0.000 - RMAX = 2.547 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.562 radius for radial grids - RDEPT = 2.128 core radius for aug-charge - - Atomic configuration - 10 entries - n l j E occ. - 1 0 0.50 -15934.8930 2.0000 - 2 0 0.50 -2157.6250 2.0000 - 2 1 1.50 -1917.0034 6.0000 - 3 0 0.50 -333.7288 2.0000 - 3 1 1.50 -256.0992 6.0000 - 3 2 2.50 -127.9971 10.0000 - 4 0 0.50 -40.8953 2.0000 - 5 0 0.50 -3.5257 1.9990 - 4 1 1.50 -22.8179 6.0000 - 4 2 1.50 -1.2815 0.0010 - Description - l E TYP RCUT TYP RCUT - 0 -40.8953213 23 2.480 - 0 -3.5257161 23 2.480 - 1 -22.8178632 23 2.500 - 1 -24.1784458 23 2.500 - 2 -1.2814598 23 2.500 - 2 0.2279365 23 2.500 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 168. 163. 160. 153. 150. 144. 137. 134. - 127. 121. 117. 111. 104. 97.6 91.3 85.2 - 79.2 73.5 68.0 60.1 55.1 50.5 43.9 39.9 - 36.1 30.9 26.3 23.5 19.7 16.4 13.6 11.1 - 9.07 7.31 5.85 4.63 3.35 2.59 1.82 1.38 - 0.942 0.634 0.422 0.281 0.189 0.130 0.928E-01 0.654E-01 - 0.523E-01 0.415E-01 0.338E-01 0.287E-01 0.232E-01 0.184E-01 0.137E-01 0.107E-01 - 0.841E-02 0.651E-02 0.528E-02 0.447E-02 0.387E-02 0.335E-02 0.285E-02 0.230E-02 - 0.187E-02 0.147E-02 0.118E-02 0.984E-03 0.839E-03 0.745E-03 0.643E-03 0.539E-03 - 0.438E-03 0.353E-03 0.285E-03 0.247E-03 0.217E-03 0.192E-03 0.160E-03 0.132E-03 - 0.106E-03 0.888E-04 0.786E-04 0.696E-04 0.591E-04 0.481E-04 0.395E-04 0.340E-04 - 0.306E-04 0.267E-04 0.218E-04 0.181E-04 0.158E-04 0.143E-04 0.122E-04 0.100E-04 - 0.856E-05 0.784E-05 0.678E-05 0.561E-05 -END of PSCTR-controll parameters - local part - 75.5890395431569 - 0.18747190E+03 0.18742583E+03 0.18728767E+03 0.18705767E+03 0.18673622E+03 - 0.18632390E+03 0.18582140E+03 0.18522959E+03 0.18454945E+03 0.18378213E+03 - 0.18292888E+03 0.18199109E+03 0.18097028E+03 0.17986809E+03 0.17868625E+03 - 0.17742664E+03 0.17609124E+03 0.17468211E+03 0.17320146E+03 0.17165158E+03 - 0.17003485E+03 0.16835375E+03 0.16661084E+03 0.16480875E+03 0.16295020E+03 - 0.16103795E+03 0.15907483E+03 0.15706369E+03 0.15500747E+03 0.15290908E+03 - 0.15077151E+03 0.14859774E+03 0.14639076E+03 0.14415359E+03 0.14188924E+03 - 0.13960071E+03 0.13729098E+03 0.13496305E+03 0.13261985E+03 0.13026431E+03 - 0.12789931E+03 0.12552769E+03 0.12315224E+03 0.12077569E+03 0.11840072E+03 - 0.11602995E+03 0.11366591E+03 0.11131107E+03 0.10896783E+03 0.10663850E+03 - 0.10432532E+03 0.10203041E+03 0.99755839E+02 0.97503565E+02 0.95275456E+02 - 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-0.54085032E+01 -0.47544801E+01 -0.41117046E+01 -0.34819524E+01 -0.28669502E+01 - -0.22683676E+01 -0.16878099E+01 -0.11268113E+01 -0.58682710E+00 -0.69227296E-01 - 0.42471028E+00 0.89380636E+00 0.13369862E+01 0.17532855E+01 0.21418554E+01 - 0.25019674E+01 0.28330177E+01 0.31345310E+01 0.34061635E+01 0.36477059E+01 - 0.38590847E+01 0.40403639E+01 0.41917458E+01 0.43135700E+01 0.44063133E+01 - 0.44705879E+01 0.45071387E+01 0.45168405E+01 0.45006937E+01 0.44598203E+01 - 0.43954578E+01 0.43089536E+01 0.42017579E+01 0.40754167E+01 0.39315630E+01 - 0.37719088E+01 0.35982356E+01 0.34123844E+01 0.32162461E+01 0.30117503E+01 - 0.28008549E+01 0.25855344E+01 0.23677691E+01 0.21495329E+01 0.19327821E+01 - 0.17194438E+01 0.15114041E+01 0.13104969E+01 0.11184924E+01 0.93708648E+00 - 0.76789193E+00 0.61244114E+00 0.47172676E+00 0.34548348E+00 0.23445784E+00 - 0.13952898E+00 0.61496060E-01 0.10602193E-02 -0.41183161E-01 -0.64731141E-01 - -0.69336003E-01 -0.54860315E-01 -0.17267931E-01 0.17095344E-02 0.47962103E-14 - Non local Part - 1 2 1.34778460764971 - -9.31302348049430 -9.20322261248297 -9.20322261248297 - -9.09368704107677 - Reciprocal Space Part - 0.00000000E+00 -0.65354750E+01 -0.13014849E+02 -0.19380971E+02 -0.25574657E+02 - -0.31533858E+02 -0.37193022E+02 -0.42482724E+02 -0.47329599E+02 -0.51656612E+02 - -0.55383691E+02 -0.58428710E+02 -0.60708844E+02 -0.62142223E+02 -0.62649897E+02 - -0.62158013E+02 -0.60600165E+02 -0.57919840E+02 -0.54072862E+02 -0.49029761E+02 - -0.42777980E+02 -0.35323819E+02 -0.26694049E+02 -0.16937107E+02 -0.61238174E+01 - 0.56524180E+01 0.18275998E+02 0.31610091E+02 0.45498198E+02 0.59766291E+02 - 0.74225509E+02 0.88675344E+02 0.10290726E+03 0.11670867E+03 0.12986716E+03 - 0.14217488E+03 0.15343299E+03 0.16345597E+03 0.17207585E+03 0.17914604E+03 - 0.18454484E+03 0.18817835E+03 0.18998292E+03 0.18992678E+03 0.18801114E+03 - 0.18427039E+03 0.17877160E+03 0.17161329E+03 0.16292345E+03 0.15285680E+03 - 0.14159158E+03 0.12932566E+03 0.11627230E+03 0.10265549E+03 0.88705153E+02 - 0.74652183E+02 0.60723552E+02 0.47137534E+02 0.34099210E+02 0.21796349E+02 - 0.10395753E+02 0.40178115E-01 -0.91541259E+01 -0.17099188E+02 -0.23736374E+02 - -0.29036713E+02 -0.33000503E+02 -0.35656218E+02 -0.37058758E+02 -0.37287110E+02 - -0.36441487E+02 -0.34640038E+02 -0.32015222E+02 -0.28709958E+02 -0.24873653E+02 - -0.20658213E+02 -0.16214153E+02 -0.11686906E+02 -0.72134070E+01 -0.29190605E+01 - 0.10848632E+01 0.47033333E+01 0.78591326E+01 0.10493875E+02 0.12568462E+02 - 0.14062985E+02 0.14976101E+02 0.15323921E+02 0.15138460E+02 0.14465719E+02 - 0.13363460E+02 0.11898762E+02 0.10145428E+02 0.81813417E+01 0.60858324E+01 - 0.39371490E+01 0.18100956E+01 -0.22609738E+00 -0.21096179E+01 -0.37875877E+01 - Real Space Part - 0.00000000E+00 0.30351334E+02 0.60579126E+02 0.90560328E+02 0.12017287E+03 - 0.14929618E+03 0.17781160E+03 0.20560297E+03 0.23255700E+03 0.25856383E+03 - 0.28351743E+03 0.30731606E+03 0.32986276E+03 0.35106571E+03 0.37083871E+03 - 0.38910153E+03 0.40578034E+03 0.42080805E+03 0.43412465E+03 0.44567755E+03 - 0.45542188E+03 0.46332078E+03 0.46934560E+03 0.47347618E+03 0.47570101E+03 - 0.47601735E+03 0.47443144E+03 0.47095849E+03 0.46562278E+03 0.45845766E+03 - 0.44950549E+03 0.43881758E+03 0.42645409E+03 0.41248379E+03 0.39698391E+03 - 0.38003986E+03 0.36174491E+03 0.34219982E+03 0.32151246E+03 0.29979732E+03 - 0.27717504E+03 0.25377182E+03 0.22971887E+03 0.20515170E+03 0.18020950E+03 - 0.15503436E+03 0.12977055E+03 0.10456366E+03 0.79559810E+02 0.54904772E+02 - 0.30743057E+02 0.72170181E+01 -0.15534091E+02 -0.37375059E+02 -0.58175683E+02 - -0.77811716E+02 -0.96165836E+02 -0.11312859E+03 -0.12859935E+03 -0.14248719E+03 - -0.15471185E+03 -0.16520452E+03 -0.17390874E+03 -0.18078113E+03 -0.18579217E+03 - -0.18892683E+03 -0.19018527E+03 -0.18958328E+03 -0.18715286E+03 -0.18294259E+03 - -0.17701792E+03 -0.16946146E+03 -0.16037310E+03 -0.14987001E+03 -0.13808666E+03 - -0.12517465E+03 -0.11130240E+03 -0.96654841E+02 -0.81432940E+02 -0.65853073E+02 - -0.50146381E+02 -0.34557975E+02 -0.19345964E+02 -0.47805479E+01 0.88574110E+01 - 0.21276183E+02 0.32168233E+02 0.41441774E+02 0.49531808E+02 0.56245142E+02 - 0.61277979E+02 0.64323097E+02 0.65073678E+02 0.63223952E+02 0.58473764E+02 - 0.50513702E+02 0.39043923E+02 0.24220950E+02 0.31640406E+01 -0.20759238E-11 - Reciprocal Space Part - 0.00000000E+00 0.70110182E+01 0.13961645E+02 0.20790461E+02 0.27434067E+02 - 0.33826271E+02 0.39897482E+02 0.45574368E+02 0.50779820E+02 0.55433262E+02 - 0.59451312E+02 0.62748811E+02 0.65240211E+02 0.66841279E+02 0.67471093E+02 - 0.67054263E+02 0.65523321E+02 0.62821198E+02 0.58903697E+02 0.53741890E+02 - 0.47324339E+02 0.39659047E+02 0.30775077E+02 0.20723731E+02 0.95792563E+01 - -0.25609989E+01 -0.15577007E+02 -0.29327079E+02 -0.43649495E+02 -0.58364714E+02 - -0.73278147E+02 -0.88183434E+02 -0.10286616E+03 -0.11710791E+03 -0.13069062E+03 - -0.14340104E+03 -0.15503527E+03 -0.16540321E+03 -0.17433279E+03 -0.18167394E+03 - -0.18730212E+03 -0.19112134E+03 -0.19306653E+03 -0.19310535E+03 -0.19123913E+03 - -0.18750317E+03 -0.18196622E+03 -0.17472912E+03 -0.16592282E+03 -0.15570562E+03 - -0.14425977E+03 -0.13178759E+03 -0.11850707E+03 -0.10464716E+03 -0.90442811E+02 - -0.76129978E+02 -0.61940559E+02 -0.48097557E+02 -0.34810487E+02 -0.22271169E+02 - -0.10650011E+02 -0.92861574E-01 0.92814951E+01 0.17383141E+02 0.24152101E+02 - 0.29558676E+02 0.33603031E+02 0.36314082E+02 0.37747708E+02 0.37984358E+02 - 0.37126138E+02 0.35293444E+02 0.32621276E+02 0.29255298E+02 0.25347795E+02 - 0.21053600E+02 0.16526135E+02 0.11913635E+02 0.73556804E+01 0.29800933E+01 - -0.10997090E+01 -0.47868629E+01 -0.80026613E+01 -0.10687591E+02 -0.12801796E+02 - -0.14324979E+02 -0.15255763E+02 -0.15610560E+02 -0.15421988E+02 -0.14736917E+02 - -0.13614203E+02 -0.12122193E+02 -0.10336088E+02 -0.83352416E+01 -0.62004839E+01 - -0.40115404E+01 -0.18446259E+01 0.22972511E+00 0.21485375E+01 0.38579397E+01 - Real Space Part - 0.00000000E+00 -0.30766977E+02 -0.61408405E+02 -0.91799233E+02 -0.12181542E+03 - -0.15133441E+03 -0.18023566E+03 -0.20840110E+03 -0.23571564E+03 -0.26206763E+03 - -0.28734934E+03 -0.31145742E+03 -0.33429336E+03 -0.35576389E+03 -0.37578146E+03 - -0.39426460E+03 -0.41113833E+03 -0.42633453E+03 -0.43979231E+03 -0.45145831E+03 - -0.46128703E+03 -0.46924109E+03 -0.47529152E+03 -0.47941794E+03 -0.48160876E+03 - -0.48186136E+03 -0.48018220E+03 -0.47658690E+03 -0.47110028E+03 -0.46375640E+03 - -0.45459847E+03 -0.44367881E+03 -0.43105872E+03 -0.41680827E+03 -0.40100614E+03 - -0.38373929E+03 -0.36510268E+03 -0.34519891E+03 -0.32413776E+03 -0.30203577E+03 - -0.27901570E+03 -0.25520598E+03 -0.23074009E+03 -0.20575592E+03 -0.18039504E+03 - -0.15480200E+03 -0.12912351E+03 -0.10350766E+03 -0.78103028E+02 -0.53057829E+02 - -0.28518989E+02 -0.46312192E+01 0.18463938E+02 0.40629067E+02 0.61731862E+02 - 0.81646093E+02 0.10025259E+03 0.11744020E+03 0.13310676E+03 0.14716001E+03 - 0.15951852E+03 0.17011255E+03 0.17888492E+03 0.18579179E+03 0.19080340E+03 - 0.19390478E+03 0.19509636E+03 0.19439454E+03 0.19183220E+03 0.18745907E+03 - 0.18134209E+03 0.17356562E+03 0.16423161E+03 0.15345961E+03 0.14138676E+03 - 0.12816760E+03 0.11397383E+03 0.98993887E+02 0.83432560E+02 0.67510282E+02 - 0.51462505E+02 0.35538883E+02 0.20002280E+02 0.51278495E+01 -0.87984228E+01 - -0.21479510E+02 -0.32602310E+02 -0.42073572E+02 -0.50336719E+02 -0.57195048E+02 - -0.62339201E+02 -0.65456371E+02 -0.66234202E+02 -0.64361440E+02 -0.59532582E+02 - -0.51432730E+02 -0.39756759E+02 -0.24664311E+02 -0.32220384E+01 0.21139507E-11 - Non local Part - 2 2 1.34778460764971 - -1.50445579660336 -2.24440542166578 -2.24440542166578 - -3.33112749067106 - Reciprocal Space Part - 0.00000000E+00 0.55034344E+00 0.21822141E+01 0.48386956E+01 0.84267858E+01 - 0.12820128E+02 0.17862726E+02 0.23373528E+02 0.29151760E+02 0.34982844E+02 - 0.40644735E+02 0.45914494E+02 0.50574910E+02 0.54420982E+02 0.57266064E+02 - 0.58947519E+02 0.59331700E+02 0.58318132E+02 0.55842761E+02 0.51880199E+02 - 0.46444884E+02 0.39591135E+02 0.31412096E+02 0.22037612E+02 0.11631075E+02 - 0.38536696E+00 -0.11482020E+02 -0.23734525E+02 -0.36122574E+02 -0.48389975E+02 - -0.60280483E+02 -0.71544342E+02 -0.81944634E+02 -0.91263255E+02 -0.99306368E+02 - -0.10590917E+03 -0.11093989E+03 -0.11430283E+03 -0.11594050E+03 -0.11583472E+03 - -0.11400662E+03 -0.11051574E+03 -0.10545800E+03 -0.98962892E+02 -0.91189766E+02 - -0.82323405E+02 -0.72569058E+02 -0.62147006E+02 -0.51286861E+02 -0.40221734E+02 - -0.29182446E+02 -0.18391929E+02 -0.80599689E+01 0.16215820E+01 0.10482993E+02 - 0.18380157E+02 0.25197321E+02 0.30848994E+02 0.35281003E+02 0.38470690E+02 - 0.40426271E+02 0.41185400E+02 0.40812999E+02 0.39398441E+02 0.37052175E+02 - 0.33901923E+02 0.30088544E+02 0.25761717E+02 0.21075549E+02 0.16184247E+02 - 0.11237971E+02 0.63789707E+01 0.17381172E+01 -0.25680976E+01 -0.64400212E+01 - -0.97967127E+01 -0.12577196E+02 -0.14741086E+02 -0.16268589E+02 -0.17159914E+02 - -0.17434127E+02 -0.17127513E+02 -0.16291513E+02 -0.14990315E+02 -0.13298190E+02 - -0.11296661E+02 -0.90715958E+01 -0.67103262E+01 -0.42988638E+01 -0.19193064E+01 - 0.35250110E+00 0.24489886E+01 0.43125186E+01 0.58966448E+01 0.71669522E+01 - 0.81014703E+01 0.86906694E+01 0.89370575E+01 0.88544111E+01 0.84666829E+01 - 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- Atomic configuration - 8 entries - n l j E occ. - 1 0 0.50 -5360.7193 2.0000 - 2 0 0.50 -598.4546 2.0000 - 2 1 1.50 -499.0155 6.0000 - 3 0 0.50 -66.5711 2.0000 - 3 1 1.50 -40.5282 6.0000 - 3 2 2.50 -2.4291 4.0000 - 4 0 0.50 -3.8743 1.0000 - 4 3 2.50 -1.3606 0.0000 - Description - l E TYP RCUT TYP RCUT - 1 -40.5282431 23 2.000 - 1 5.4423304 23 2.000 - 2 -2.4290905 23 2.300 - 2 -1.0472488 23 2.300 - 0 -3.8742754 23 2.300 - 0 27.2116520 23 2.300 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 203. 201. 199. 197. 195. 192. 188. 186. - 183. 178. 176. 172. 168. 163. 158. 153. - 148. 143. 138. 130. 125. 120. 112. 107. - 101. 93.7 86.2 81.3 74.2 67.4 60.9 54.8 - 49.0 43.6 38.6 33.9 28.3 24.6 20.1 17.2 - 13.8 10.9 8.49 6.51 4.92 3.65 2.65 1.73 - 1.20 0.730 0.430 0.276 0.160 0.986E-01 0.676E-01 0.597E-01 - 0.581E-01 0.572E-01 0.540E-01 0.478E-01 0.395E-01 0.306E-01 0.224E-01 0.149E-01 - 0.104E-01 0.725E-02 0.581E-02 0.531E-02 0.512E-02 0.486E-02 0.429E-02 0.350E-02 - 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0.51990111E-06 0.45244439E-06 0.38308820E-06 0.31224633E-06 0.24033689E-06 - 0.16777989E-06 0.94994874E-07 0.22398550E-07 -0.49597544E-07 -0.12058930E-06 - -0.19018228E-06 -0.25799379E-06 -0.32365501E-06 -0.38681289E-06 -0.44713202E-06 - -0.50429633E-06 -0.55801074E-06 -0.60800262E-06 -0.65402309E-06 -0.69584822E-06 - -0.73328011E-06 -0.76614770E-06 -0.79430753E-06 -0.81764429E-06 -0.83607122E-06 - -0.84953031E-06 -0.85799241E-06 -0.86145708E-06 -0.85995237E-06 -0.85353438E-06 - -0.84228668E-06 -0.82631962E-06 -0.80576939E-06 -0.78079708E-06 -0.75158751E-06 - -0.71834795E-06 -0.68130676E-06 -0.64071188E-06 -0.59682926E-06 -0.54994116E-06 - -0.50034442E-06 -0.44834860E-06 -0.39427415E-06 -0.33845043E-06 -0.28121379E-06 - -0.22290557E-06 -0.16387012E-06 -0.10445279E-06 -0.44997933E-07 0.14153005E-07 - 0.72663454E-07 0.13020359E-06 0.18645215E-06 0.24109821E-06 0.29384287E-06 - 16.2516435017787 T - Non local Part - 1 2 1.24817825544202 - -15.4013213497034 -6.87263001113248 -6.87263001113248 - 11.4801583170020 - Reciprocal Space Part - 0.00000000E+00 0.22744973E+00 0.45370563E+00 0.67758180E+00 0.89790812E+00 - 0.11135381E+01 0.13233564E+01 0.15262865E+01 0.17212979E+01 0.19074127E+01 - 0.20837130E+01 0.22493464E+01 0.24035325E+01 0.25455677E+01 0.26748306E+01 - 0.27907862E+01 0.28929892E+01 0.29810877E+01 0.30548252E+01 0.31140424E+01 - 0.31586781E+01 0.31887693E+01 0.32044510E+01 0.32059538E+01 0.31936027E+01 - 0.31678134E+01 0.31290887E+01 0.30780136E+01 0.30152503E+01 0.29415320E+01 - 0.28576558E+01 0.27644761E+01 0.26628958E+01 0.25538590E+01 0.24383414E+01 - 0.23173420E+01 0.21918734E+01 0.20629532E+01 0.19315941E+01 0.17987950E+01 - 0.16655324E+01 0.15327515E+01 0.14013581E+01 0.12722110E+01 0.11461151E+01 - 0.10238151E+01 0.90598946E+00 0.79324637E+00 0.68611944E+00 0.58506493E+00 - 0.49045973E+00 0.40260038E+00 0.32170299E+00 0.24790417E+00 0.18126279E+00 - 0.12176275E+00 0.69316483E-01 0.23769248E-01 -0.15095863E-01 -0.47552326E-01 - -0.73924068E-01 -0.94578930E-01 -0.10992181E+00 -0.12038758E+00 -0.12643396E+00 - -0.12853431E+00 -0.12717057E+00 -0.12282642E+00 -0.11598071E+00 -0.10710133E+00 - -0.96639434E-01 -0.85024341E-01 -0.72658930E-01 -0.59915713E-01 -0.47133583E-01 - -0.34615250E-01 -0.22625401E-01 -0.11389549E-01 -0.10935942E-02 0.81159598E-02 - 0.16131151E-01 0.22881121E-01 0.28330135E-01 0.32475141E-01 0.35342918E-01 - 0.36986886E-01 0.37483667E-01 0.36929456E-01 0.35436287E-01 0.33128266E-01 - 0.30137847E-01 0.26602214E-01 0.22659832E-01 0.18447226E-01 0.14096038E-01 - 0.97303997E-02 0.54646584E-02 0.14014756E-02 -0.23696798E-02 -0.57736411E-02 - Real Space Part - 0.00000000E+00 0.35300098E+00 0.70495709E+00 0.10548270E+01 0.14015766E+01 - 0.17441823E+01 0.20816349E+01 0.24129429E+01 0.27371357E+01 0.30532675E+01 - 0.33604203E+01 0.36577070E+01 0.39442750E+01 0.42193092E+01 0.44820344E+01 - 0.47317192E+01 0.49676776E+01 0.51892727E+01 0.53959183E+01 0.55870818E+01 - 0.57622860E+01 0.59211113E+01 0.60631973E+01 0.61882446E+01 0.62960161E+01 - 0.63863381E+01 0.64591012E+01 0.65142613E+01 0.65518396E+01 0.65719233E+01 - 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-0.31246986E-10 -0.51957018E-11 0.20143003E-11 -0.30007130E-12 0.38968281E-14 - Reciprocal Space Part - 0.00000000E+00 0.53484156E+00 0.10617988E+01 0.15731103E+01 0.20612587E+01 - 0.25190874E+01 0.29399110E+01 0.33176181E+01 0.36467641E+01 0.39226528E+01 - 0.41414055E+01 0.43000158E+01 0.43963909E+01 0.44293764E+01 0.43987666E+01 - 0.43052987E+01 0.41506317E+01 0.39373110E+01 0.36687182E+01 0.33490078E+01 - 0.29830331E+01 0.25762602E+01 0.21346745E+01 0.16646789E+01 0.11729878E+01 - 0.66651682E+00 0.15227168E+00 -0.36276268E+00 -0.87173055E+00 -0.13680097E+01 - -0.18453096E+01 -0.22977622E+01 -0.27200038E+01 -0.31072469E+01 -0.34553401E+01 - -0.37608171E+01 -0.40209325E+01 -0.42336844E+01 -0.43978248E+01 -0.45128566E+01 - -0.45790180E+01 -0.45972556E+01 -0.45691857E+01 -0.44970460E+01 -0.43836385E+01 - -0.42322638E+01 -0.40466500E+01 -0.38308764E+01 -0.35892937E+01 -0.33264429E+01 - -0.30469732E+01 -0.27555616E+01 -0.24568349E+01 -0.21552956E+01 -0.18552531E+01 - -0.15607611E+01 -0.12755613E+01 -0.10030365E+01 -0.74617049E+00 -0.50751813E+00 - -0.28918354E+00 -0.92807862E-01 0.80434178E-01 0.22982906E+00 0.35511109E+00 - 0.45644142E+00 0.53438031E+00 0.58985328E+00 0.62411228E+00 0.63869265E+00 - 0.63536711E+00 0.61609766E+00 0.58298641E+00 0.53822660E+00 0.48405440E+00 - 0.42270277E+00 0.35635796E+00 0.28711947E+00 0.21696413E+00 0.14771481E+00 - 0.81014095E-01 0.18303279E-01 -0.39193180E-01 -0.90477746E-01 -0.13478449E+00 - -0.17157856E+00 -0.20055078E+00 -0.22160770E+00 -0.23485760E+00 -0.24059296E+00 - -0.23927003E+00 -0.23148602E+00 -0.21795465E+00 -0.19948054E+00 -0.17693337E+00 - -0.15122201E+00 -0.12326957E+00 -0.93989685E-01 -0.64264510E-01 -0.34924975E-01 - Real Space Part - 0.00000000E+00 -0.88793600E+00 -0.17720240E+01 -0.26484335E+01 -0.35133696E+01 - -0.43630898E+01 -0.51939216E+01 -0.60022795E+01 -0.67846815E+01 -0.75377652E+01 - -0.82583038E+01 -0.89432209E+01 -0.95896054E+01 -0.10194725E+02 -0.10756040E+02 - -0.11271214E+02 -0.11738128E+02 -0.12154887E+02 -0.12519836E+02 -0.12831560E+02 - -0.13088899E+02 -0.13290951E+02 -0.13437075E+02 -0.13526902E+02 -0.13560329E+02 - 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0.10808636E-05 -0.64600988E-06 0.57465665E-07 0.99995904E-08 -0.31868823E-08 - 0.27886382E-09 0.46369922E-10 -0.17976780E-10 0.26788597E-11 -0.37099215E-13 - Non local Part - 2 2 1.24817825544202 - 15.2575466052625 18.1816933436483 18.1816933436483 - 21.6507413889274 - Reciprocal Space Part - 0.00000000E+00 0.20612659E+00 0.81991623E+00 0.18276712E+01 0.32068037E+01 - 0.49261949E+01 0.69466940E+01 0.92217495E+01 0.11698167E+02 0.14316986E+02 - 0.17014463E+02 0.19723151E+02 0.22373060E+02 0.24892888E+02 0.27211293E+02 - 0.29258204E+02 0.30966140E+02 0.32271513E+02 0.33115906E+02 0.33447289E+02 - 0.33221157E+02 0.32401564E+02 0.30962040E+02 0.28886351E+02 0.26169100E+02 - 0.22816148E+02 0.18844832E+02 0.14283980E+02 0.91737067E+01 0.35649954E+01 - -0.24809436E+01 -0.88935226E+01 -0.15593831E+02 -0.22495872E+02 -0.29507975E+02 - -0.36534342E+02 -0.43476713E+02 -0.50236120E+02 -0.56714683E+02 -0.62817425E+02 - -0.68454060E+02 -0.73540720E+02 -0.78001583E+02 -0.81770358E+02 -0.84791609E+02 - 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-0.47554883E+02 -0.56764749E+02 -0.66552265E+02 -0.76841262E+02 -0.87551285E+02 - -0.98598138E+02 -0.10989447E+03 -0.12135038E+03 -0.13287403E+03 -0.14437234E+03 - -0.15575160E+03 -0.16691818E+03 -0.17777922E+03 -0.18824329E+03 -0.19822113E+03 - -0.20762628E+03 -0.21637577E+03 -0.22439081E+03 -0.23159739E+03 -0.23792690E+03 - -0.24331673E+03 -0.24771080E+03 -0.25106008E+03 -0.25332305E+03 -0.25446612E+03 - -0.25446398E+03 -0.25329993E+03 -0.25096608E+03 -0.24746358E+03 -0.24280270E+03 - -0.23700288E+03 -0.23009267E+03 -0.22210969E+03 -0.21310034E+03 -0.20311964E+03 - -0.19223081E+03 -0.18050491E+03 -0.16802029E+03 -0.15486207E+03 -0.14112145E+03 - -0.12689503E+03 -0.11228399E+03 -0.97393289E+02 -0.82330727E+02 -0.67206000E+02 - -0.52129697E+02 -0.37212258E+02 -0.22562894E+02 -0.82884892E+01 0.55075194E+01 - 0.18726268E+02 0.31274594E+02 0.43066150E+02 0.54022501E+02 0.64074192E+02 - 0.73161781E+02 0.81236810E+02 0.88262735E+02 0.94215771E+02 0.99085670E+02 - 0.10287641E+03 0.10560679E+03 0.10731090E+03 0.10803856E+03 0.10785611E+03 - 0.10684917E+03 0.10491614E+03 0.10137943E+03 0.96279145E+02 0.89776084E+02 - 0.82048236E+02 0.73288101E+02 0.63701847E+02 0.53508242E+02 0.42937138E+02 - 0.32228321E+02 0.21629715E+02 0.11396033E+02 0.17869974E+01 -0.69342712E+01 - -0.14503032E+02 -0.20654722E+02 -0.25126725E+02 -0.27660123E+02 -0.28003363E+02 - -0.25903579E+02 -0.21118856E+02 -0.13684756E+02 -0.18316611E+01 0.20481469E-11 - Reciprocal Space Part - 0.00000000E+00 -0.17556193E+00 -0.69825208E+00 -0.15561463E+01 -0.27295799E+01 - -0.41914586E+01 -0.59076899E+01 -0.78377299E+01 -0.99352411E+01 -0.12148852E+02 - -0.14423014E+02 -0.16698936E+02 -0.18915604E+02 -0.21010847E+02 -0.22922457E+02 - -0.24589333E+02 -0.25952641E+02 -0.26956961E+02 -0.27551416E+02 -0.27690740E+02 - -0.27336293E+02 -0.26456979E+02 -0.25030059E+02 -0.23041836E+02 -0.20488196E+02 - -0.17374985E+02 -0.13718217E+02 -0.95440972E+01 -0.48888468E+01 0.20165828E+00 - 0.56724493E+01 0.11460215E+02 0.17494235E+02 0.23697479E+02 0.29987859E+02 - 0.36279616E+02 0.42484804E+02 0.48514855E+02 0.54282196E+02 0.59701875E+02 - 0.64693163E+02 0.69181115E+02 0.73098028E+02 0.76384787E+02 0.78992057E+02 - 0.80881290E+02 0.82025528E+02 0.82409986E+02 0.82032383E+02 0.80903026E+02 - 0.79044642E+02 0.76491943E+02 0.73290957E+02 0.69498111E+02 0.65179108E+02 - 0.60407605E+02 0.55263738E+02 0.49832503E+02 0.44202059E+02 0.38461965E+02 - 0.32701404E+02 0.27007440E+02 0.21463330E+02 0.16146944E+02 0.11129328E+02 - 0.64734325E+01 0.22330399E+01 -0.15480813E+01 -0.48367882E+01 -0.76109243E+01 - -0.98594250E+01 -0.11582171E+02 -0.12789597E+02 -0.13502069E+02 -0.13749047E+02 - -0.13568071E+02 -0.13003575E+02 -0.12105587E+02 -0.10928335E+02 -0.95287975E+01 - -0.79652442E+01 -0.62957914E+01 -0.45770193E+01 -0.28626784E+01 -0.12025175E+01 - 0.35874127E+00 0.17822573E+01 0.30357402E+01 0.40939210E+01 0.49388197E+01 - 0.55598094E+01 0.59534820E+01 0.61233271E+01 0.60792386E+01 0.58368694E+01 - 0.54168581E+01 0.48439523E+01 0.41460597E+01 0.33532534E+01 0.24967635E+01 - Real Space Part - 0.00000000E+00 0.47026617E+00 0.18775123E+01 0.42111044E+01 0.74533957E+01 - 0.11579842E+02 0.16559160E+02 0.22353534E+02 0.28918863E+02 0.36205047E+02 - 0.44156323E+02 0.52711634E+02 0.61805032E+02 0.71366126E+02 0.81320556E+02 - 0.91590498E+02 0.10209520E+03 0.11275154E+03 0.12347460E+03 0.13417828E+03 - 0.14477592E+03 0.15518087E+03 0.16530720E+03 0.17507028E+03 0.18438745E+03 - 0.19317862E+03 0.20136692E+03 0.20887929E+03 0.21564708E+03 0.22160660E+03 - 0.22669967E+03 0.23087414E+03 0.23408433E+03 0.23629149E+03 0.23746417E+03 - 0.23757854E+03 0.23661872E+03 0.23457695E+03 0.23145379E+03 0.22725823E+03 - 0.22200772E+03 0.21572812E+03 0.20845363E+03 0.20022662E+03 0.19109738E+03 - 0.18112379E+03 0.17037099E+03 0.15891087E+03 0.14682156E+03 0.13418687E+03 - 0.12109559E+03 0.10764080E+03 0.93919060E+02 0.80029633E+02 0.66073552E+02 - 0.52152725E+02 0.38368969E+02 0.24823017E+02 0.11613507E+02 -0.11640488E+01 - -0.13418304E+02 -0.25063113E+02 -0.36018562E+02 -0.46211981E+02 -0.55578926E+02 - -0.64064129E+02 -0.71622405E+02 -0.78219498E+02 -0.83832873E+02 -0.88452427E+02 - -0.92081132E+02 -0.94735583E+02 -0.96446445E+02 -0.97258837E+02 -0.97233084E+02 - -0.96447254E+02 -0.94807702E+02 -0.91692320E+02 -0.87137238E+02 -0.81289422E+02 - -0.74311685E+02 -0.66380258E+02 -0.57684003E+02 -0.48423442E+02 -0.38809362E+02 - -0.29061755E+02 -0.19408171E+02 -0.10082482E+02 -0.13232374E+01 0.66278113E+01 - 0.13527350E+02 0.19132154E+02 0.23200718E+02 0.25494867E+02 0.25783134E+02 - 0.23832780E+02 0.19421075E+02 0.12580230E+02 0.16835202E+01 -0.18823845E-11 - Non local Part - 0 2 1.24817825544202 - 2.73121184065954 7.92219542410737 7.92219542410737 - 23.4866270328267 - Reciprocal Space Part - -0.58308716E+01 -0.59884022E+01 -0.64577240E+01 -0.72290972E+01 -0.82865232E+01 - -0.96080897E+01 -0.11166444E+02 -0.12929380E+02 -0.14860529E+02 -0.16920138E+02 - -0.19065910E+02 -0.21253903E+02 -0.23439444E+02 -0.25578066E+02 -0.27626417E+02 - -0.29543144E+02 -0.31289718E+02 -0.32831191E+02 -0.34136866E+02 -0.35180862E+02 - -0.35942567E+02 -0.36406975E+02 -0.36564891E+02 -0.36413006E+02 -0.35953854E+02 - 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0.34975364E+00 0.29217639E+00 0.22798622E+00 0.16025683E+00 0.91941201E-01 - 0.25774421E-01 -0.35808722E-01 -0.90739708E-01 -0.13736457E+00 -0.17447405E+00 - Real Space Part - -0.80840665E+02 -0.80820462E+02 -0.80759793E+02 -0.80658486E+02 -0.80516254E+02 - -0.80332699E+02 -0.80107318E+02 -0.79839508E+02 -0.79528574E+02 -0.79173736E+02 - -0.78774138E+02 -0.78328858E+02 -0.77836923E+02 -0.77297317E+02 -0.76708994E+02 - -0.76070896E+02 -0.75381963E+02 -0.74641149E+02 -0.73847440E+02 -0.72999866E+02 - -0.72097520E+02 -0.71139571E+02 -0.70125282E+02 -0.69054029E+02 -0.67925307E+02 - -0.66738759E+02 -0.65494177E+02 -0.64191528E+02 -0.62830961E+02 -0.61412820E+02 - -0.59937661E+02 -0.58406257E+02 -0.56819613E+02 -0.55178971E+02 -0.53485822E+02 - -0.51741907E+02 -0.49949226E+02 -0.48110042E+02 -0.46226880E+02 -0.44302530E+02 - -0.42340044E+02 -0.40342738E+02 -0.38314182E+02 -0.36258200E+02 -0.34178858E+02 - -0.32080458E+02 -0.29967529E+02 -0.27844810E+02 -0.25717242E+02 -0.23589952E+02 - -0.21468234E+02 -0.19357535E+02 -0.17263436E+02 -0.15191630E+02 -0.13147902E+02 - 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0.13475429E+02 0.13248560E+02 0.12948904E+02 0.12577598E+02 0.12137131E+02 - 0.11631291E+02 0.11065071E+02 0.10444560E+02 0.97768016E+01 0.90696429E+01 - 0.83315623E+01 0.75714891E+01 0.67986161E+01 0.60222102E+01 0.52514264E+01 - 0.44951279E+01 0.37617174E+01 0.30589832E+01 0.23939622E+01 0.17728243E+01 - 0.12007786E+01 0.68200402E+00 0.21960444E+00 -0.18441062E+00 -0.52912083E+00 - -0.81466605E+00 -0.10421951E+01 -0.12137941E+01 -0.13323978E+01 -0.14016846E+01 - -0.14259614E+01 -0.14100384E+01 -0.13590995E+01 -0.12785707E+01 -0.11739893E+01 - -0.10508785E+01 -0.91462847E+00 -0.77038794E+00 -0.62296731E+00 -0.47675596E+00 - -0.33565452E+00 -0.20302329E+00 -0.81647075E-01 0.26283524E-01 0.11917485E+00 - 0.19601779E+00 0.25636145E+00 0.30027446E+00 0.32829564E+00 0.34137606E+00 - 0.34081445E+00 0.32818833E+00 0.30528281E+00 0.27401927E+00 0.23638592E+00 - 0.19437193E+00 0.14990694E+00 0.10480708E+00 0.60728802E-01 0.19131142E-01 - -0.18752908E-01 -0.51935849E-01 -0.79685935E-01 -0.10152862E+00 -0.11723978E+00 - -0.12683143E+00 -0.13053109E+00 -0.12875565E+00 -0.12208119E+00 -0.11120981E+00 - -0.96934904E-01 -0.80105970E-01 -0.61594226E-01 -0.42260076E-01 -0.22923362E-01 - -0.43372125E-02 0.12833891E-01 0.28031370E-01 0.40814872E-01 0.50869548E-01 - Real Space Part - 0.27151556E+02 0.27145618E+02 0.27127782E+02 0.27097991E+02 0.27056150E+02 - 0.27002127E+02 0.26935753E+02 0.26856826E+02 0.26765115E+02 0.26660358E+02 - 0.26542266E+02 0.26410530E+02 0.26264819E+02 0.26104789E+02 0.25930082E+02 - 0.25740336E+02 0.25535183E+02 0.25314260E+02 0.25077210E+02 0.24823685E+02 - 0.24553358E+02 0.24265922E+02 0.23961095E+02 0.23638630E+02 0.23298314E+02 - 0.22939978E+02 0.22563497E+02 0.22168798E+02 0.21755864E+02 0.21324735E+02 - 0.20875518E+02 0.20408383E+02 0.19923571E+02 0.19421398E+02 0.18902252E+02 - 0.18366603E+02 0.17814996E+02 0.17248059E+02 0.16666503E+02 0.16071116E+02 - 0.15462774E+02 0.14842430E+02 0.14211119E+02 0.13569955E+02 0.12920128E+02 - 0.12262902E+02 0.11599615E+02 0.10931670E+02 0.10260536E+02 0.95877405E+01 - 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0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - End of Dataset - PAW_PBE O 08Apr2002 - 6.00000000000000 - parameters from PSCTR are: - VRHFIN =O: s2p4 - LEXCH = PE - EATOM = 432.3788 eV, 31.7789 Ry - - TITEL = PAW_PBE O 08Apr2002 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.200 partial core radius - POMASS = 16.000; ZVAL = 6.000 mass and valenz - RCORE = 1.520 outmost cutoff radius - RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) - ENMAX = 400.000; ENMIN = 300.000 eV - ICORE = 2 local potential - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 605.392 - DEXC = 0.000 - RMAX = 1.553 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 1.550 radius for radial grids - RDEPT = 1.329 core radius for aug-charge - - Atomic configuration - 4 entries - n l j E occ. - 1 0 0.50 -514.6923 2.0000 - 2 0 0.50 -23.9615 2.0000 - 2 1 0.50 -9.0305 4.0000 - 3 2 1.50 -9.5241 0.0000 - Description - l E TYP RCUT TYP RCUT - 0 -23.9615318 23 1.200 - 0 -9.5240782 23 1.200 - 1 -9.0304911 23 1.520 - 1 8.1634956 23 1.520 - 2 -9.5240782 7 1.500 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 163. 160. 159. 156. 154. 151. 148. 146. - 142. 139. 137. 134. 130. 126. 123. 119. - 115. 111. 108. 102. 98.8 95.2 90.0 86.6 - 83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4 - 49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4 - 23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47 - 7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37 - 1.03 0.721 0.493 0.329 0.215 0.138 0.882E-01 0.534E-01 - 0.367E-01 0.267E-01 0.223E-01 0.205E-01 0.193E-01 0.181E-01 0.162E-01 0.138E-01 - 0.112E-01 0.878E-02 0.646E-02 0.490E-02 0.370E-02 0.300E-02 0.259E-02 0.238E-02 - 0.219E-02 0.196E-02 0.167E-02 0.132E-02 0.100E-02 0.764E-03 0.617E-03 0.544E-03 - 0.522E-03 0.507E-03 0.467E-03 0.403E-03 0.312E-03 0.236E-03 0.181E-03 0.157E-03 - 0.152E-03 0.150E-03 0.139E-03 0.118E-03 -END of PSCTR-controll parameters - local part - 122.832189257630 - 0.23159076E+02 0.23156323E+02 0.23152891E+02 0.23147171E+02 0.23139165E+02 - 0.23128873E+02 0.23116296E+02 0.23101432E+02 0.23084278E+02 0.23064830E+02 - 0.23043078E+02 0.23019012E+02 0.22992619E+02 0.22963881E+02 0.22932780E+02 - 0.22899292E+02 0.22863394E+02 0.22825057E+02 0.22784252E+02 0.22740947E+02 - 0.22695106E+02 0.22646690E+02 0.22595660E+02 0.22541970E+02 0.22485572E+02 - 0.22426415E+02 0.22364442E+02 0.22299595E+02 0.22231811E+02 0.22161023E+02 - 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-import numpy as np -from pytriqs.gf import * -#from sumk_dft import SumkDFT -from sumk_dft_tools import SumkDFTTools -from converters.vasp_converter import VaspConverter - -np.set_printoptions(suppress=True) - -def density_matrix_and_overlap(sk): - glist = [GfImFreq(indices=inds,beta=1000.0) for bl, inds in sk.gf_struct_sumk[0]] - sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist) - sigma.zero() - sk.put_Sigma(Sigma_imp=[sigma]) - - print "Overlap matrix:" - dm_blocks = sk.check_projectors() - print dm_blocks[0].real - - sk.calc_mu(precision=0.001) - - print - print "Denisty matrix:" - dm_blocks = sk.density_matrix(method='using_gf', beta=1000.0) - ntot = 0.0 - for bl in dm_blocks[0]: - print - print bl - print dm_blocks[0][bl].real - ntot += dm_blocks[0][bl].real.trace() - - print - print " Impurity density:", ntot - -def density_of_states(sk): - glist = [GfReFreq(indices=inds, window=(-10.0, 10.0), n_points=2000) for bl, inds in sk.gf_struct_sumk[0]] - sigma = BlockGf(name_list=[bl for bl, inds in sk.gf_struct_sumk[0]], block_list=glist) - sigma.zero() - sk.put_Sigma(Sigma_imp=[sigma]) - - print " Evaluating DOS..." - sk.dos_wannier_basis(broadening=0.03, with_dc=False) - -if __name__ == '__main__': - conv = VaspConverter('vasp') - conv.convert_dft_input() - - sk = SumkDFTTools(hdf_file='vasp.h5') - - density_matrix_and_overlap(sk) -# density_of_states(sk) diff --git a/python/converters/plovasp/examples/srvo3/plo.cfg b/python/converters/plovasp/examples/srvo3/plo.cfg deleted file mode 100644 index 6c1c231e..00000000 --- a/python/converters/plovasp/examples/srvo3/plo.cfg +++ /dev/null @@ -1,16 +0,0 @@ -[General] -DOSMESH = -3.0 5.0 4001 - -[Group 1] -SHELLS = 1 -NORMALIZE = True -EWINDOW = -1.45 1.8 - -[Shell 1] -LSHELL = 2 -IONS = 2 - -TRANSFORM = 1.0 0.0 0.0 0.0 0.0 - 0.0 1.0 0.0 0.0 0.0 - 0.0 0.0 0.0 1.0 0.0 - diff --git a/python/converters/plovasp/examples/srvo3/run_plovasp.sh b/python/converters/plovasp/examples/srvo3/run_plovasp.sh deleted file mode 100755 index 2e062ec0..00000000 --- a/python/converters/plovasp/examples/srvo3/run_plovasp.sh +++ /dev/null @@ -1,2 +0,0 @@ -PLOVASP_PATH=/path/to/triqs1.2/applications/dft_tools/src -PYTHONPATH=$PLOVASP_PATH/python:$PLOVASP_PATH/c:$PYTHONPATH pytriqs $PLOVASP_PATH/python/converters/plovasp/main.py $@ diff --git a/python/converters/plovasp/examples/two_site/INCAR b/python/converters/plovasp/examples/two_site/INCAR deleted file mode 100644 index ccd2c263..00000000 --- a/python/converters/plovasp/examples/two_site/INCAR +++ /dev/null @@ -1,42 +0,0 @@ -ADDGRID = TRUE -ALGO = NORMAL -EDIFF = 0.00001 -EDIFFG = -0.002 -EMAX = 13.0 -EMIN = -2.0 -ENCUT = 550 -ENAUG = 1100 -IBRION = -1 -ICHARG = 11 -ISIF = 4 -ISMEAR = -5 -ISPIN = 1 -ISYM = -1 -LASPH = TRUE -LCHARG = TRUE -LDAU = False -LDAUJ = 0 1.0 0 0 0 -LDAUL = -1 2 -1 -LDAUTYPE = 1 -LDAUU = 0 5.0 0 0 0 -LDAUPRINT = 1 -LMAXMIX = 6 -LORBIT = 0 -LREAL = False -ROPT = 1e-3 1e-3 1e-3 -LWAVE = FALSE -NBANDS = 32 -NEDOS = 501 -NELM = 100 -NELMDL = -7 -NELMIN = 7 -NPAR = 4 -NSIM = 8 -NSW = 0 -POTIM = 0.4 -PREC = Accurate -SIGMA = 0.1 -SMASS = 0.5 -SYMPREC = 1.0e-6 - -LOCPROJ = 1 2 : d : Hy diff --git a/python/converters/plovasp/examples/two_site/KPOINTS b/python/converters/plovasp/examples/two_site/KPOINTS deleted file mode 100644 index 3b8ae92f..00000000 --- a/python/converters/plovasp/examples/two_site/KPOINTS +++ /dev/null @@ -1,4 +0,0 @@ -Automatic kpoint scheme -0 -Gamma -2 2 2 diff --git a/python/converters/plovasp/examples/two_site/POSCAR b/python/converters/plovasp/examples/two_site/POSCAR deleted file mode 100644 index b83dde8b..00000000 --- a/python/converters/plovasp/examples/two_site/POSCAR +++ /dev/null @@ -1,11 +0,0 @@ - V SF test - 2.9878 - 1.0 0.0 0.0 - 0.0 1.0 0.0 - 0.0 0.0 1.0 - V - 2 -Direct - 0.0 0.0 0.0 - 0.5 0.5 0.5 - diff --git a/python/converters/plovasp/examples/two_site/POTCAR b/python/converters/plovasp/examples/two_site/POTCAR deleted file mode 100644 index 12016f20..00000000 --- a/python/converters/plovasp/examples/two_site/POTCAR +++ /dev/null @@ -1,2615 +0,0 @@ - PAW_PBE V_pv 07Sep2000 - 11.0000000000000 - parameters from PSCTR are: - VRHFIN =V: p6 d4 s1 - LEXCH = PE - EATOM = 1321.6206 eV, 97.1364 Ry - - TITEL = PAW_PBE V_pv 07Sep2000 - LULTRA = F use ultrasoft PP ? - IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no - RPACOR = 1.700 partial core radius - POMASS = 50.941; ZVAL = 11.000 mass and valenz - RCORE = 2.300 outmost cutoff radius - RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A) - ENMAX = 263.673; ENMIN = 197.755 eV - RCLOC = 1.779 cutoff for local pot - LCOR = T correct aug charges - LPAW = T paw PP - EAUG = 598.473 - DEXC = 0.000 - RMAX = 2.359 core radius for proj-oper - RAUG = 1.300 factor for augmentation sphere - RDEP = 2.430 radius for radial grids - RDEPT = 1.700 core radius for aug-charge - - Atomic configuration - 8 entries - n l j E occ. - 1 0 0.50 -5360.7193 2.0000 - 2 0 0.50 -598.4546 2.0000 - 2 1 1.50 -499.0155 6.0000 - 3 0 0.50 -66.5711 2.0000 - 3 1 1.50 -40.5282 6.0000 - 3 2 2.50 -2.4291 4.0000 - 4 0 0.50 -3.8743 1.0000 - 4 3 2.50 -1.3606 0.0000 - Description - l E TYP RCUT TYP RCUT - 1 -40.5282431 23 2.000 - 1 5.4423304 23 2.000 - 2 -2.4290905 23 2.300 - 2 -1.0472488 23 2.300 - 0 -3.8742754 23 2.300 - 0 27.2116520 23 2.300 - Error from kinetic energy argument (eV) - NDATA = 100 - STEP = 20.000 1.050 - 203. 201. 199. 197. 195. 192. 188. 186. - 183. 178. 176. 172. 168. 163. 158. 153. - 148. 143. 138. 130. 125. 120. 112. 107. - 101. 93.7 86.2 81.3 74.2 67.4 60.9 54.8 - 49.0 43.6 38.6 33.9 28.3 24.6 20.1 17.2 - 13.8 10.9 8.49 6.51 4.92 3.65 2.65 1.73 - 1.20 0.730 0.430 0.276 0.160 0.986E-01 0.676E-01 0.597E-01 - 0.581E-01 0.572E-01 0.540E-01 0.478E-01 0.395E-01 0.306E-01 0.224E-01 0.149E-01 - 0.104E-01 0.725E-02 0.581E-02 0.531E-02 0.512E-02 0.486E-02 0.429E-02 0.350E-02 - 0.266E-02 0.194E-02 0.138E-02 0.111E-02 0.971E-03 0.909E-03 0.834E-03 0.730E-03 - 0.586E-03 0.447E-03 0.341E-03 0.272E-03 0.240E-03 0.221E-03 0.198E-03 0.165E-03 - 0.128E-03 0.991E-04 0.811E-04 0.742E-04 0.685E-04 0.591E-04 0.456E-04 0.348E-04 - 0.300E-04 0.288E-04 0.257E-04 0.200E-04 -END of PSCTR-controll parameters - local part - 81.2582175088937 - 0.12520155E+03 0.12517981E+03 0.12511456E+03 0.12500592E+03 0.12485400E+03 - 0.12465901E+03 0.12442117E+03 0.12414078E+03 0.12381816E+03 0.12345372E+03 - 0.12304786E+03 0.12260105E+03 0.12211382E+03 0.12158669E+03 0.12102027E+03 - 0.12041518E+03 0.11977208E+03 0.11909168E+03 0.11837471E+03 0.11762197E+03 - 0.11683425E+03 0.11601242E+03 0.11515736E+03 0.11426998E+03 0.11335124E+03 - 0.11240212E+03 0.11142363E+03 0.11041681E+03 0.10938271E+03 0.10832243E+03 - 0.10723705E+03 0.10612770E+03 0.10499551E+03 0.10384164E+03 0.10266723E+03 - 0.10147346E+03 0.10026151E+03 0.99032560E+02 0.97787805E+02 0.96528437E+02 - 0.95255652E+02 0.93970646E+02 0.92674615E+02 0.91368748E+02 0.90054231E+02 - 0.88732243E+02 0.87403952E+02 0.86070515E+02 0.84733077E+02 0.83392768E+02 - 0.82050700E+02 0.80707970E+02 0.79365655E+02 0.78024809E+02 0.76686468E+02 - 0.75351644E+02 0.74021324E+02 0.72696472E+02 0.71378024E+02 0.70066890E+02 - 0.68763953E+02 0.67470065E+02 0.66186049E+02 0.64912699E+02 0.63650775E+02 - 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0.43052987E+01 0.41506317E+01 0.39373110E+01 0.36687182E+01 0.33490078E+01 - 0.29830331E+01 0.25762602E+01 0.21346745E+01 0.16646789E+01 0.11729878E+01 - 0.66651682E+00 0.15227168E+00 -0.36276268E+00 -0.87173055E+00 -0.13680097E+01 - -0.18453096E+01 -0.22977622E+01 -0.27200038E+01 -0.31072469E+01 -0.34553401E+01 - -0.37608171E+01 -0.40209325E+01 -0.42336844E+01 -0.43978248E+01 -0.45128566E+01 - -0.45790180E+01 -0.45972556E+01 -0.45691857E+01 -0.44970460E+01 -0.43836385E+01 - -0.42322638E+01 -0.40466500E+01 -0.38308764E+01 -0.35892937E+01 -0.33264429E+01 - -0.30469732E+01 -0.27555616E+01 -0.24568349E+01 -0.21552956E+01 -0.18552531E+01 - -0.15607611E+01 -0.12755613E+01 -0.10030365E+01 -0.74617049E+00 -0.50751813E+00 - -0.28918354E+00 -0.92807862E-01 0.80434178E-01 0.22982906E+00 0.35511109E+00 - 0.45644142E+00 0.53438031E+00 0.58985328E+00 0.62411228E+00 0.63869265E+00 - 0.63536711E+00 0.61609766E+00 0.58298641E+00 0.53822660E+00 0.48405440E+00 - 0.42270277E+00 0.35635796E+00 0.28711947E+00 0.21696413E+00 0.14771481E+00 - 0.81014095E-01 0.18303279E-01 -0.39193180E-01 -0.90477746E-01 -0.13478449E+00 - -0.17157856E+00 -0.20055078E+00 -0.22160770E+00 -0.23485760E+00 -0.24059296E+00 - -0.23927003E+00 -0.23148602E+00 -0.21795465E+00 -0.19948054E+00 -0.17693337E+00 - -0.15122201E+00 -0.12326957E+00 -0.93989685E-01 -0.64264510E-01 -0.34924975E-01 - Real Space Part - 0.00000000E+00 -0.88793600E+00 -0.17720240E+01 -0.26484335E+01 -0.35133696E+01 - -0.43630898E+01 -0.51939216E+01 -0.60022795E+01 -0.67846815E+01 -0.75377652E+01 - -0.82583038E+01 -0.89432209E+01 -0.95896054E+01 -0.10194725E+02 -0.10756040E+02 - -0.11271214E+02 -0.11738128E+02 -0.12154887E+02 -0.12519836E+02 -0.12831560E+02 - -0.13088899E+02 -0.13290951E+02 -0.13437075E+02 -0.13526902E+02 -0.13560329E+02 - -0.13537528E+02 -0.13458942E+02 -0.13325285E+02 -0.13137540E+02 -0.12896955E+02 - -0.12605040E+02 -0.12263557E+02 -0.11874514E+02 -0.11440159E+02 -0.10962964E+02 - -0.10445620E+02 -0.98910208E+01 -0.93022493E+01 -0.86825637E+01 -0.80353816E+01 - -0.73642627E+01 -0.66728916E+01 -0.59650585E+01 -0.52446405E+01 -0.45155816E+01 - -0.37818716E+01 -0.30475257E+01 -0.23165625E+01 -0.15929830E+01 -0.88074817E+00 - -0.18375766E+00 0.49417231E+00 0.11493303E+01 0.17781310E+01 0.23771358E+01 - 0.29430730E+01 0.34728572E+01 0.39636084E+01 0.44126690E+01 0.48176210E+01 - 0.51763013E+01 0.54868160E+01 0.57475533E+01 0.59571945E+01 0.61147246E+01 - 0.62194397E+01 0.62709542E+01 0.62692051E+01 0.62144551E+01 0.61072936E+01 - 0.59486360E+01 0.57397210E+01 0.54821058E+01 0.51776586E+01 0.48285355E+01 - 0.44371029E+01 0.40112577E+01 0.35739399E+01 0.31296193E+01 0.26802991E+01 - 0.22281850E+01 0.17756953E+01 0.13253555E+01 0.88034016E+00 0.44867434E+00 - 0.92398884E-02 0.65592573E-02 -0.50749029E-03 -0.12018322E-03 0.21498508E-04 - 0.10808636E-05 -0.64600988E-06 0.57465665E-07 0.99995904E-08 -0.31868823E-08 - 0.27886382E-09 0.46369922E-10 -0.17976780E-10 0.26788597E-11 -0.37099215E-13 - Non local Part - 2 2 1.24817825544202 - 15.2575466052625 18.1816933436483 18.1816933436483 - 21.6507413889274 - Reciprocal Space Part - 0.00000000E+00 0.20612659E+00 0.81991623E+00 0.18276712E+01 0.32068037E+01 - 0.49261949E+01 0.69466940E+01 0.92217495E+01 0.11698167E+02 0.14316986E+02 - 0.17014463E+02 0.19723151E+02 0.22373060E+02 0.24892888E+02 0.27211293E+02 - 0.29258204E+02 0.30966140E+02 0.32271513E+02 0.33115906E+02 0.33447289E+02 - 0.33221157E+02 0.32401564E+02 0.30962040E+02 0.28886351E+02 0.26169100E+02 - 0.22816148E+02 0.18844832E+02 0.14283980E+02 0.91737067E+01 0.35649954E+01 - -0.24809436E+01 -0.88935226E+01 -0.15593831E+02 -0.22495872E+02 -0.29507975E+02 - -0.36534342E+02 -0.43476713E+02 -0.50236120E+02 -0.56714683E+02 -0.62817425E+02 - -0.68454060E+02 -0.73540720E+02 -0.78001583E+02 -0.81770358E+02 -0.84791609E+02 - -0.87021866E+02 -0.88430520E+02 -0.89000450E+02 -0.88728400E+02 -0.87625062E+02 - -0.85714882E+02 -0.83035584E+02 -0.79637417E+02 -0.75582149E+02 -0.70941815E+02 - -0.65797261E+02 -0.60236511E+02 -0.54352983E+02 -0.48243612E+02 -0.42006909E+02 - -0.35741005E+02 -0.29541727E+02 -0.23500740E+02 -0.17703813E+02 -0.12229232E+02 - -0.71464039E+01 -0.25146788E+01 0.16175819E+01 0.52136766E+01 0.82489590E+01 - 0.10710955E+02 0.12599202E+02 0.13924817E+02 0.14709816E+02 0.14986196E+02 - 0.14794820E+02 0.14184119E+02 0.13208667E+02 0.11927653E+02 0.10403293E+02 - 0.86992312E+01 0.68789573E+01 0.50042941E+01 0.31339804E+01 0.13223880E+01 - -0.38159964E+00 -0.19355228E+01 -0.33040771E+01 -0.44596291E+01 -0.53825085E+01 - -0.60610781E+01 -0.64915876E+01 -0.66778216E+01 -0.66305609E+01 -0.63668771E+01 - -0.59092869E+01 -0.52847951E+01 -0.45238570E+01 -0.36592925E+01 -0.27251845E+01 - Real Space Part - 0.00000000E+00 -0.50662015E+00 -0.20226349E+01 -0.45365320E+01 -0.80292079E+01 - -0.12474092E+02 -0.17837321E+02 -0.24077960E+02 -0.31148271E+02 -0.38994030E+02 - -0.47554883E+02 -0.56764749E+02 -0.66552265E+02 -0.76841262E+02 -0.87551285E+02 - -0.98598138E+02 -0.10989447E+03 -0.12135038E+03 -0.13287403E+03 -0.14437234E+03 - -0.15575160E+03 -0.16691818E+03 -0.17777922E+03 -0.18824329E+03 -0.19822113E+03 - -0.20762628E+03 -0.21637577E+03 -0.22439081E+03 -0.23159739E+03 -0.23792690E+03 - -0.24331673E+03 -0.24771080E+03 -0.25106008E+03 -0.25332305E+03 -0.25446612E+03 - -0.25446398E+03 -0.25329993E+03 -0.25096608E+03 -0.24746358E+03 -0.24280270E+03 - -0.23700288E+03 -0.23009267E+03 -0.22210969E+03 -0.21310034E+03 -0.20311964E+03 - -0.19223081E+03 -0.18050491E+03 -0.16802029E+03 -0.15486207E+03 -0.14112145E+03 - -0.12689503E+03 -0.11228399E+03 -0.97393289E+02 -0.82330727E+02 -0.67206000E+02 - -0.52129697E+02 -0.37212258E+02 -0.22562894E+02 -0.82884892E+01 0.55075194E+01 - 0.18726268E+02 0.31274594E+02 0.43066150E+02 0.54022501E+02 0.64074192E+02 - 0.73161781E+02 0.81236810E+02 0.88262735E+02 0.94215771E+02 0.99085670E+02 - 0.10287641E+03 0.10560679E+03 0.10731090E+03 0.10803856E+03 0.10785611E+03 - 0.10684917E+03 0.10491614E+03 0.10137943E+03 0.96279145E+02 0.89776084E+02 - 0.82048236E+02 0.73288101E+02 0.63701847E+02 0.53508242E+02 0.42937138E+02 - 0.32228321E+02 0.21629715E+02 0.11396033E+02 0.17869974E+01 -0.69342712E+01 - -0.14503032E+02 -0.20654722E+02 -0.25126725E+02 -0.27660123E+02 -0.28003363E+02 - -0.25903579E+02 -0.21118856E+02 -0.13684756E+02 -0.18316611E+01 0.20481469E-11 - Reciprocal Space Part - 0.00000000E+00 -0.17556193E+00 -0.69825208E+00 -0.15561463E+01 -0.27295799E+01 - -0.41914586E+01 -0.59076899E+01 -0.78377299E+01 -0.99352411E+01 -0.12148852E+02 - -0.14423014E+02 -0.16698936E+02 -0.18915604E+02 -0.21010847E+02 -0.22922457E+02 - -0.24589333E+02 -0.25952641E+02 -0.26956961E+02 -0.27551416E+02 -0.27690740E+02 - -0.27336293E+02 -0.26456979E+02 -0.25030059E+02 -0.23041836E+02 -0.20488196E+02 - -0.17374985E+02 -0.13718217E+02 -0.95440972E+01 -0.48888468E+01 0.20165828E+00 - 0.56724493E+01 0.11460215E+02 0.17494235E+02 0.23697479E+02 0.29987859E+02 - 0.36279616E+02 0.42484804E+02 0.48514855E+02 0.54282196E+02 0.59701875E+02 - 0.64693163E+02 0.69181115E+02 0.73098028E+02 0.76384787E+02 0.78992057E+02 - 0.80881290E+02 0.82025528E+02 0.82409986E+02 0.82032383E+02 0.80903026E+02 - 0.79044642E+02 0.76491943E+02 0.73290957E+02 0.69498111E+02 0.65179108E+02 - 0.60407605E+02 0.55263738E+02 0.49832503E+02 0.44202059E+02 0.38461965E+02 - 0.32701404E+02 0.27007440E+02 0.21463330E+02 0.16146944E+02 0.11129328E+02 - 0.64734325E+01 0.22330399E+01 -0.15480813E+01 -0.48367882E+01 -0.76109243E+01 - -0.98594250E+01 -0.11582171E+02 -0.12789597E+02 -0.13502069E+02 -0.13749047E+02 - -0.13568071E+02 -0.13003575E+02 -0.12105587E+02 -0.10928335E+02 -0.95287975E+01 - -0.79652442E+01 -0.62957914E+01 -0.45770193E+01 -0.28626784E+01 -0.12025175E+01 - 0.35874127E+00 0.17822573E+01 0.30357402E+01 0.40939210E+01 0.49388197E+01 - 0.55598094E+01 0.59534820E+01 0.61233271E+01 0.60792386E+01 0.58368694E+01 - 0.54168581E+01 0.48439523E+01 0.41460597E+01 0.33532534E+01 0.24967635E+01 - Real Space Part - 0.00000000E+00 0.47026617E+00 0.18775123E+01 0.42111044E+01 0.74533957E+01 - 0.11579842E+02 0.16559160E+02 0.22353534E+02 0.28918863E+02 0.36205047E+02 - 0.44156323E+02 0.52711634E+02 0.61805032E+02 0.71366126E+02 0.81320556E+02 - 0.91590498E+02 0.10209520E+03 0.11275154E+03 0.12347460E+03 0.13417828E+03 - 0.14477592E+03 0.15518087E+03 0.16530720E+03 0.17507028E+03 0.18438745E+03 - 0.19317862E+03 0.20136692E+03 0.20887929E+03 0.21564708E+03 0.22160660E+03 - 0.22669967E+03 0.23087414E+03 0.23408433E+03 0.23629149E+03 0.23746417E+03 - 0.23757854E+03 0.23661872E+03 0.23457695E+03 0.23145379E+03 0.22725823E+03 - 0.22200772E+03 0.21572812E+03 0.20845363E+03 0.20022662E+03 0.19109738E+03 - 0.18112379E+03 0.17037099E+03 0.15891087E+03 0.14682156E+03 0.13418687E+03 - 0.12109559E+03 0.10764080E+03 0.93919060E+02 0.80029633E+02 0.66073552E+02 - 0.52152725E+02 0.38368969E+02 0.24823017E+02 0.11613507E+02 -0.11640488E+01 - -0.13418304E+02 -0.25063113E+02 -0.36018562E+02 -0.46211981E+02 -0.55578926E+02 - -0.64064129E+02 -0.71622405E+02 -0.78219498E+02 -0.83832873E+02 -0.88452427E+02 - -0.92081132E+02 -0.94735583E+02 -0.96446445E+02 -0.97258837E+02 -0.97233084E+02 - -0.96447254E+02 -0.94807702E+02 -0.91692320E+02 -0.87137238E+02 -0.81289422E+02 - -0.74311685E+02 -0.66380258E+02 -0.57684003E+02 -0.48423442E+02 -0.38809362E+02 - -0.29061755E+02 -0.19408171E+02 -0.10082482E+02 -0.13232374E+01 0.66278113E+01 - 0.13527350E+02 0.19132154E+02 0.23200718E+02 0.25494867E+02 0.25783134E+02 - 0.23832780E+02 0.19421075E+02 0.12580230E+02 0.16835202E+01 -0.18823845E-11 - Non local Part - 0 2 1.24817825544202 - 2.73121184065954 7.92219542410737 7.92219542410737 - 23.4866270328267 - Reciprocal Space Part - -0.58308716E+01 -0.59884022E+01 -0.64577240E+01 -0.72290972E+01 -0.82865232E+01 - -0.96080897E+01 -0.11166444E+02 -0.12929380E+02 -0.14860529E+02 -0.16920138E+02 - -0.19065910E+02 -0.21253903E+02 -0.23439444E+02 -0.25578066E+02 -0.27626417E+02 - -0.29543144E+02 -0.31289718E+02 -0.32831191E+02 -0.34136866E+02 -0.35180862E+02 - -0.35942567E+02 -0.36406975E+02 -0.36564891E+02 -0.36413006E+02 -0.35953854E+02 - -0.35195627E+02 -0.34151893E+02 -0.32841186E+02 -0.31286511E+02 -0.29514760E+02 - -0.27556062E+02 -0.25443081E+02 -0.23210277E+02 -0.20893155E+02 -0.18527508E+02 - -0.16148689E+02 -0.13790907E+02 -0.11486578E+02 -0.92657384E+01 -0.71555300E+01 - -0.51797731E+01 -0.33586265E+01 -0.17083436E+01 -0.24112614E+00 0.10349260E+01 - 0.21157709E+01 0.30012908E+01 0.36950778E+01 0.42041446E+01 0.45385728E+01 - 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