discussed version: 5.4.1
Credits: Sergey Matveev (installation, scripts), Dmitry Aksenov (guidelines, scripts)
- Follow VASP instructions. Here are our makefiles.
- To generate input files locally unzip pseudopotentials to a desired program folder, I use
Note that individual files may be compressed – decompress them.
- PBS submission scripts:
Skoltech cluster (alternative), CEE cluster.
To submit a job run
qsub vasp/_pbs -N test1
- Sample input files: zip.
- Electronic density (CHGCAR file) can be visualized by VESTA program
- Usage guidance: Bk Ryu
- To continue interrupted ionic relaxation copy
- In case of
RHOSYG: internal error: stars are not distinct, set
- For linear response LREAL=F is the only option
- To remove orbital occupations use this script (run
trimoutcar.sh OUTCAR > OUTCAR_new, thanks to Dmitry Aksenov)
- Read VASP documentation: Electronic optimization
- Look into existing convergent calculations in any internal (
Data folder) or external database (e.g. Materials Project)
- Continue iterations (run VASP with existing WAVECAR)
- Start with good WAVECAR, e.g. from smal energy cutoff. Set
ICHARG=0 otherwise VASP may take wrong charge density
- Start with good CHGCAR, e.g. from spin nonpolarized calculations, small k-grid etc.
If needed correct unit cell parameters in CHGCAR to match POSCAR otherwise VASP ignores it.
Alternatively you can set the grid appropriately
- Change algorithm:
- Change density mixing (LiFePO4 by materialsproject)
- Do non-SCF steps:
NELMDL=-9 (usually a number from -6 till -12)
LMIXMAX=4 (or even 6 for f-elements) for LDA-U calculations, see details here
LSUBROT=T, see details here
- Try U-ramping. Check occupations by
- Shake geometry and take the lowest energy result