Re: LDIAG=False has not effect for ionic relaxation
Posted: Mon Feb 20, 2023 8:25 am
I read the whole thread again and I think I understand now that you issue is with the PROCAR file. The 124th band loses its p character.
I tested this again by running just one iteration in step 2 and found that the orbital character is still the same. So something goes wrong when proceeding to the next step in the ionic update.
Code: Select all
grep -A3 'band 124' step*/PROCAR
step1/PROCAR:band 124 # energy 7.93852113 # occ. 1.00000000
step1/PROCAR-
step1/PROCAR-ion s py pz px dxy dyz dz2 dxz x2-y2 tot
step1/PROCAR- 1 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
--
step1/PROCAR:band 124 # energy 8.46042572 # occ. 1.00000000
step1/PROCAR-
step1/PROCAR-ion s py pz px dxy dyz dz2 dxz x2-y2 tot
step1/PROCAR- 1 0.000 0.007 0.033 0.071 0.000 0.000 0.000 0.000 0.000 0.112
--
step2/PROCAR:band 124 # energy 8.35380209 # occ. 1.00000000
step2/PROCAR-
step2/PROCAR-ion s py pz px dxy dyz dz2 dxz x2-y2 tot
step2/PROCAR- 1 0.000 0.050 0.000 0.051 0.000 0.000 0.000 0.000 0.000 0.100
--
step2/PROCAR:band 124 # energy 9.73363336 # occ. 0.00000000
step2/PROCAR-
step2/PROCAR-ion s py pz px dxy dyz dz2 dxz x2-y2 tot
step2/PROCAR- 1 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.006