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Merge branch 'master' of https://github.com/TRIQS/dft_tools
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@ -142,21 +142,22 @@ where `-qdmft` flag turns on LDA+DMFT calculations with :program:`Wien2k`. We us
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After calculations are done we may check the value of correlational ('Hubbard') energy correction to the total energy::
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After calculations are done we may check the value of correlational ('Hubbard') energy correction to the total energy::
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>grep HUBBARD Ce-gamma.scf|tail -n 1
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>grep HUBBARD Ce-gamma.scf|tail -n 1
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HUBBARD ENERGY(included in SUM OF EIGENVALUES): -0.220501
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HUBBARD ENERGY(included in SUM OF EIGENVALUES): -0.220502
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and the band("kinetic") energy with DMFT correction::
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and the band("kinetic") energy with DMFT correction::
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>grep DMFT Ce-gamma.scf |tail -n 1
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>grep DMFT Ce-gamma.scf |tail -n 1
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KINETIC ENERGY with DMFT correction: -5.337286
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KINETIC ENERGY with DMFT correction: -5.329087
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as well as the convergence in total energy::
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as well as the convergence in total energy::
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>grep :ENE Ce-gamma.scf |tail -n 5
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>grep :ENE Ce-gamma.scf |tail -n 5
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.554865
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.77119670
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.554577
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.77050935
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.554420
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.77040176
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.554371
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.77020712
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.554419
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:ENE : ********** TOTAL ENERGY IN Ry = -17717.77037540
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Calculating DOS with Hubbard-I
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Calculating DOS with Hubbard-I
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------------------------------
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------------------------------
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@ -4,7 +4,7 @@ MODE OF CALC=RELA unit=bohr
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9.750000 9.750000 9.750000 90.000000 90.000000 90.000000
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9.750000 9.750000 9.750000 90.000000 90.000000 90.000000
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ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
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ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT= 2
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MULT= 1 ISPLIT= 2
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Ce NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 58.0
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Ce NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 58.0
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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0.0000000 0.0000000 1.0000000
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