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Hi,
I am trying to extract spin-down orbital data from the meta-GGA calculation. However, it seems to output the spin-down section in the PROCAR_OPT, but the values of the orbitals are all zeros. I have attached the calculation files for reference.
Could you please guide me regarding this issue?
Thank you.
Fahmida
Unfortunately, that is on the list of known issues and will be fixed with the next release.
If you want to fix your current version, you can apply the patch below to VASP 6.5.1
Code: Select all
diff --git a/src/linear_response.F b/src/linear_response.F
index 8f6db0aa3..84d0b855a 100644
--- a/src/linear_response.F
+++ b/src/linear_response.F
@@ -1682,8 +1682,6 @@ GPACC USE moffload_struct_def
LPAR=LDIMP
ENDIF
- ALLOCATE(PAR(W%WDES%NB_TOT,W%WDES%NKPTS+WAVE_INTERP%MAX_NKPTS_BATCH,LPAR,T_INFO%NIONP,W%WDES%NCDIJ))
- ALLOCATE(PHAS(LMDIMP,T_INFO%NIONS,W%WDES%NKPTS+WAVE_INTERP%MAX_NKPTS_BATCH,W%WDES%NB_TOT,W%WDES%ISPIN))
ALLOCATE(PAR_INTER(W%WDES%NB_TOT,WDES_INTER%NKPTS,LPAR,T_INFO%NIONP,W%WDES%NCDIJ))
ALLOCATE(PHAS_INTER(LMDIMP,T_INFO%NIONS,WDES_INTER%NKPTS,W%WDES%NB_TOT,W%WDES%ISPIN))
ALLOCATE(DOSPAR(NEDOS_IN,LPAR,T_INFO%NIONP,W%WDES%NCDIJ))
@@ -1731,6 +1729,8 @@ GPACC USE moffload_struct_def
! Use the wavefunctions to compute other stuff
! projections
IF (JOBPAR/=0 .OR. IO%LORBIT>=10) THEN
+ ALLOCATE(PAR(W%WDES%NB_TOT,W_KBATCH%WDES%NKPTS,LPAR,T_INFO%NIONP,W%WDES%NCDIJ))
+ ALLOCATE(PHAS(LMDIMP,T_INFO%NIONS,W_KBATCH%WDES%NKPTS,W%WDES%NB_TOT,W%WDES%ISPIN))
NSTEP=-1
PAR=0.0_q
IF (IO%LORBIT>=10) THEN
@@ -1752,6 +1752,8 @@ GPACC USE moffload_struct_def
PAR_INTER(:,IKDENSE,:,:,:) = PAR(:,IKCOARSE,:,:,:)
IF (IO%LORBIT>=12 .AND. IO%LORBIT<=14) PHAS_INTER(:,:,IKDENSE,:,:) = PHAS(:,:,IKCOARSE,:,:)
ENDDO
+ DEALLOCATE(PAR)
+ DEALLOCATE(PHAS)
ENDIF
! linear opticsMany thanks, Martin.