diff --git a/doc/Ce-HI.rst b/doc/Ce-HI.rst index 8df4014e..465f5c00 100644 --- a/doc/Ce-HI.rst +++ b/doc/Ce-HI.rst @@ -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:: >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:: >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:: >grep :ENE Ce-gamma.scf |tail -n 5 - :ENE : ********** TOTAL ENERGY IN Ry = -17717.554865 - :ENE : ********** TOTAL ENERGY IN Ry = -17717.554577 - :ENE : ********** TOTAL ENERGY IN Ry = -17717.554420 - :ENE : ********** TOTAL ENERGY IN Ry = -17717.554371 - :ENE : ********** TOTAL ENERGY IN Ry = -17717.554419 + :ENE : ********** TOTAL ENERGY IN Ry = -17717.77119670 + :ENE : ********** TOTAL ENERGY IN Ry = -17717.77050935 + :ENE : ********** TOTAL ENERGY IN Ry = -17717.77040176 + :ENE : ********** TOTAL ENERGY IN Ry = -17717.77020712 + :ENE : ********** TOTAL ENERGY IN Ry = -17717.77037540 + Calculating DOS with Hubbard-I ------------------------------ diff --git a/doc/Ce-gamma.struct b/doc/Ce-gamma.struct index bed27d5b..6c92c7a0 100644 --- a/doc/Ce-gamma.struct +++ b/doc/Ce-gamma.struct @@ -4,7 +4,7 @@ MODE OF CALC=RELA unit=bohr 9.750000 9.750000 9.750000 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 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 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000