GW for large supercells
Posted: Tue Jan 04, 2011 12:07 pm
Hi
I have been trying to run a GW calculation for a 40 atom supercell of SrTiO3 with an O vacancy. Although I run a ground state calculation with LOPTICS = .TRUE. in the INCAR file, I keep getting the error message :
The derivative of the wavefunctions with respect to k (WAVEDER) |
| can not be found. You must redo the groundstate calculations |
| using LOPTICS=.TRUE. in order to write the WAVEDER file.
when I do the GW calculation. Also the WAVEDER file is present after I do the ground state calculation. I've attached my INCAR file below :
***********************************************
ISTART = 1
ICHARG = 0
NPAR = 160
# ALGO = very_fast
NELMIN = 4
NELM = 1000
EDIFF = 1E-06 stopping-criterion for ELM
ENCUT = 680
EDIFFG = -4E-02
NSW = 50 number of steps for IOM
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
POTIM = 0.5
NEDOS = 1000
NBAND = 800
ISMEAR = 0
SIGMA = 0.05
LOPTICS =.TRUE.
LREAL = .FALSE.
LORBIT=11
ISPIN =1
ALGO = GW0
NOMEGA = 50
I have been trying to run a GW calculation for a 40 atom supercell of SrTiO3 with an O vacancy. Although I run a ground state calculation with LOPTICS = .TRUE. in the INCAR file, I keep getting the error message :
The derivative of the wavefunctions with respect to k (WAVEDER) |
| can not be found. You must redo the groundstate calculations |
| using LOPTICS=.TRUE. in order to write the WAVEDER file.
when I do the GW calculation. Also the WAVEDER file is present after I do the ground state calculation. I've attached my INCAR file below :
***********************************************
ISTART = 1
ICHARG = 0
NPAR = 160
# ALGO = very_fast
NELMIN = 4
NELM = 1000
EDIFF = 1E-06 stopping-criterion for ELM
ENCUT = 680
EDIFFG = -4E-02
NSW = 50 number of steps for IOM
IBRION = 1 ionic relax: 0-MD 1-quasi-New 2-CG
POTIM = 0.5
NEDOS = 1000
NBAND = 800
ISMEAR = 0
SIGMA = 0.05
LOPTICS =.TRUE.
LREAL = .FALSE.
LORBIT=11
ISPIN =1
ALGO = GW0
NOMEGA = 50