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
frequency dependent dielectric job
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Re: frequency dependent dielectric job
Dear Valeria,
please upload the full logfile including the INCAR for the second job.
It might be helpful top upload also the POSCAR, POTCAR, KPOINTS and OUTCAR files for job 1 and job 2.
please upload the full logfile including the INCAR for the second job.
It might be helpful top upload also the POSCAR, POTCAR, KPOINTS and OUTCAR files for job 1 and job 2.