Oct 19, 2023 · Description: This tag selects the mode of operation (e.g. start from scratch, prediction-only,...) of the machine learning force fields method.

Jul 25, 2024 · Calculate the charge density from initial wave functions. If ISTART is internally reset due to an invalid WAVECAR file, ICHARG will be set to ICHARG=2. ICHARG=1.

Dec 6, 2023 · There are also familiar VASP tokens that are robustified. For instance ISTART = 2 does not work unless you force the FFT grid size to match the earlier run. To ...

May 6, 2024 · I'm encountering convergence issues in my VASP relaxation calculations, specifically related to the message 'BRIONS problems: POTIM should be increased.'

Mar 10, 2024 · I've been working on SCF calculations using VASP, and I've noticed that even with the following INCAR settings, I'm not seeing eigenvalues close to 1 or 0 ...

Feb 2, 2024 · VASP: Meaning of Certain Output Tags · Ask Question. Asked 6 months ago ... ISTART = 1 NELM = 120 IVDW = 12 NCORE = 4 LREAL = AUTO IBRION = 1 NSW = 200.

Dec 25, 2023 · ISTART seems like an appropriate option here but I fail to understand its VASP wiki page, so I only use ISTART = 0. Any suggestions in this scenario are ...

Apr 24, 2024 · ISTART = 0(do not read WAVECAR from scf results,why?) III.KPOINTS. use vaspkit relaxation/scf:1->102->2->as vaspkit (generally, scf needs more kpoints ...

Sep 20, 2023 · I am try to stable germanium (Ge) using VASP but it shows unstability every time. Please help me to resolve this issue.

May 19, 2024 · vasp计算能带。先结构优化，再自洽（ISTART=0 , SIGMA=0.01,ICORELEVEL=1,LVTOT=T,LVHAR=T），最后非自洽(ISTART=1,ICHARG=11)，PREC与静态一致，ENCUT不变。