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Oct 18, 2024 · Description: ICHARG determines how VASP constructs the initial charge density. ICHARG=0. Calculate the charge density from initial wave functions.
Apr 20, 2024 · From the ICHARG page on the VASP wiki: If ICHARG is set to 11 or 12, it is strongly recommended to set LMAXMIX to twice the maximum l-quantum number in the ...
Apr 12, 2024 · A DOS calculation is typically done in two steps: (1) a self consistent, static, converged calculation and (2) a non-self consistent calculation.
Jan 22, 2024 · I have been trying to do Piezoelectric and Elastic calculations for my system in VASP, and i ended up with this error. ... I just saw that you have ICHARG= 11 and ...
May 31, 2024 · ISTART=0, static calculation (default). ICHARG=2, initial charge-density from overlapping atoms (default if ISTART=0). ENCUT=270, default energy cutoff 270 eV.
Sep 16, 2024 · ICHARG = 2 ! ICHARG = 2 if ISTART = 0... ICHARG = 1 read the charge density from CHGCAR... ICHARG = 11 for restarting calculation DOS. ISIF = 2 ! 2 ...
May 6, 2024 · I'm encountering convergence issues in my VASP relaxation calculations, specifically related to the message 'BRIONS problems: POTIM should be increased.'
May 4, 2024 · VASP5 was used for DFT calculations. NOTE: You will need 2 distinct vasprun.xml files. 'vasprunDOS.xml' should come from a ncf calculation (ICHARG = 11) ...
Oct 22, 2024 · This package implements modules for input and output to and from VASP. It imports the key classes form both vasp_input and vasp_output.
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