frequency dependent dielectric job
Posted: Mon Mar 28, 2022 3:06 pm
Hello,
I am running a frequency dependent dielectric calculation n the independent-particle (IP). I first optimized my slab structure which consists of 16 Mo and 32 S atoms. I used a 4 4 1 KPOINTS mesh and the following INCAR:
#job1
ISTART = 0 # job: 0-new 1-cont 2-samecut. Requires WAVECAR
ICHARG = 2 # charge: 1-file, 2-atom, 3-const
INIWAV = 1 # electr: 0-jellium 1-rand. default=1 for istart=1
NELM = 150 ! Maximum number of SCF iterations
ALGO = Normal ! algorithm: 48-"RMM-DIIS", 38-"Kosugi"
ISPIN = 2 ! spin polarization: 1-no spin polarization, 2-spin polarization
EDIFF = 1E-05 ! energy difference cutoff
ISMEAR = 0 ! smearing method: 0-gaussian, -5->tetrahedral method, 2-MP method (2nd order)
SIGMA = 0.05
PREC = accurate
ENCUT = 600
MAGMOM = 48*1.5
LVDW = .TRUE.
IVDW = 12
LDIPOL = .TRUE
IDIPOL = 3
LWAVE = .TRUE. ! Write the wavecar file?
LCHARG = .TRUE. ! Write the chgcar file?
EDIFFG = -0.003 ! if negative, relax until forces are below this value (in eV/A)
IBRION = 2 ! -1 freeze; 0 AIMD, 1 quasi-Newton, 2 CG method, 3 damp MD
NSW = 100 ! Number of relaxation steps
In the related OUTCAR, the number of bands is 256.
As reported in the wikivasp manual, I have submitted a second #job 2, in which I set the ALGO=EXACT, LOPTICS=true and I copied in the working directory the WAVECAR file from the previous #job1. I also doubled the number of bands NBANDS=512 in order to allow for a sufficient number of unoccupied orbitals.
When I submit #job 2, I get the following error:
ERROR: while reading WAVECAR, plane wave coefficients changed 81931 | | 0
I am quite confused about this error, since it seems that the number of bands in #job 1 and #job 2 should be the same. Could you please clarify this point?
Moreover, do I also need to perform a kpoints convergence test by considering denser mesh such as 8 8 1 or bigger?
Thanks in advance
I am running a frequency dependent dielectric calculation n the independent-particle (IP). I first optimized my slab structure which consists of 16 Mo and 32 S atoms. I used a 4 4 1 KPOINTS mesh and the following INCAR:
#job1
ISTART = 0 # job: 0-new 1-cont 2-samecut. Requires WAVECAR
ICHARG = 2 # charge: 1-file, 2-atom, 3-const
INIWAV = 1 # electr: 0-jellium 1-rand. default=1 for istart=1
NELM = 150 ! Maximum number of SCF iterations
ALGO = Normal ! algorithm: 48-"RMM-DIIS", 38-"Kosugi"
ISPIN = 2 ! spin polarization: 1-no spin polarization, 2-spin polarization
EDIFF = 1E-05 ! energy difference cutoff
ISMEAR = 0 ! smearing method: 0-gaussian, -5->tetrahedral method, 2-MP method (2nd order)
SIGMA = 0.05
PREC = accurate
ENCUT = 600
MAGMOM = 48*1.5
LVDW = .TRUE.
IVDW = 12
LDIPOL = .TRUE
IDIPOL = 3
LWAVE = .TRUE. ! Write the wavecar file?
LCHARG = .TRUE. ! Write the chgcar file?
EDIFFG = -0.003 ! if negative, relax until forces are below this value (in eV/A)
IBRION = 2 ! -1 freeze; 0 AIMD, 1 quasi-Newton, 2 CG method, 3 damp MD
NSW = 100 ! Number of relaxation steps
In the related OUTCAR, the number of bands is 256.
As reported in the wikivasp manual, I have submitted a second #job 2, in which I set the ALGO=EXACT, LOPTICS=true and I copied in the working directory the WAVECAR file from the previous #job1. I also doubled the number of bands NBANDS=512 in order to allow for a sufficient number of unoccupied orbitals.
When I submit #job 2, I get the following error:
ERROR: while reading WAVECAR, plane wave coefficients changed 81931 | | 0
I am quite confused about this error, since it seems that the number of bands in #job 1 and #job 2 should be the same. Could you please clarify this point?
Moreover, do I also need to perform a kpoints convergence test by considering denser mesh such as 8 8 1 or bigger?
Thanks in advance