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Merge branch 'master' of https://github.com/TRIQS/dft_tools

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aichhorn 2014-04-02 17:56:09 +02:00
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15
doc/Ce-HI.rst
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@ -142,21 +142,22 @@ where `-qdmft` flag turns on LDA+DMFT calculations with :program:`Wien2k`. We us
After calculations are done we may check the value of correlational ('Hubbard') energy correction to the total energy:: After calculations are done we may check the value of correlational ('Hubbard') energy correction to the total energy::
>grep HUBBARD Ce-gamma.scf|tail -n 1 >grep HUBBARD Ce-gamma.scf|tail -n 1
HUBBARD ENERGY(included in SUM OF EIGENVALUES): -0.220501 HUBBARD ENERGY(included in SUM OF EIGENVALUES): -0.220502
and the band("kinetic") energy with DMFT correction:: and the band("kinetic") energy with DMFT correction::
>grep DMFT Ce-gamma.scf |tail -n 1 >grep DMFT Ce-gamma.scf |tail -n 1
KINETIC ENERGY with DMFT correction: -5.337286 KINETIC ENERGY with DMFT correction: -5.329087
as well as the convergence in total energy:: as well as the convergence in total energy::
>grep :ENE Ce-gamma.scf |tail -n 5 >grep :ENE Ce-gamma.scf |tail -n 5
:ENE : ********** TOTAL ENERGY IN Ry = -17717.554865 :ENE : ********** TOTAL ENERGY IN Ry = -17717.77119670
:ENE : ********** TOTAL ENERGY IN Ry = -17717.554577 :ENE : ********** TOTAL ENERGY IN Ry = -17717.77050935
:ENE : ********** TOTAL ENERGY IN Ry = -17717.554420 :ENE : ********** TOTAL ENERGY IN Ry = -17717.77040176
:ENE : ********** TOTAL ENERGY IN Ry = -17717.554371 :ENE : ********** TOTAL ENERGY IN Ry = -17717.77020712
:ENE : ********** TOTAL ENERGY IN Ry = -17717.554419 :ENE : ********** TOTAL ENERGY IN Ry = -17717.77037540
Calculating DOS with Hubbard-I Calculating DOS with Hubbard-I
------------------------------ ------------------------------

2
doc/Ce-gamma.struct
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@ -4,7 +4,7 @@ MODE OF CALC=RELA unit=bohr
9.750000 9.750000 9.750000 90.000000 90.000000 90.000000 9.750000 9.750000 9.750000 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2 MULT= 1 ISPLIT= 2
Ce NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 58.0 Ce NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 58.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000