set INCAR tags. Regarding the format, each statement consists of the name of a tag, the equal sign =, and the values assigned to the tag (tag = values)...
4 KB (560 words) - 08:14, 20 October 2023
loop over smearing-parameters supplied in the INCAR file. In this case a tag SMEARINGS= ismear1 sigma1 ismear2 sigma2 ... must be present in the INCAR...
7 KB (952 words) - 07:06, 28 April 2023
non-interacting G and W are determined from Kohn-Sham system and NELM tag is ignored. Use this tag for single-shot QP energies and first-order corrections to the...
8 KB (969 words) - 07:08, 20 October 2023
forces and stresses are calculated for each ionic step. Examples that use this tag...
843 bytes (102 words) - 08:28, 7 April 2022
ENAUG, PREC, NGX, NGY, NGZ, NGXF, NGYF, NGZF, POTCAR Examples that use this tag...
2 KB (233 words) - 06:59, 20 October 2023
specifies the width of the smearing in eV. ISMEAR Examples that use this tag...
265 bytes (22 words) - 15:54, 6 April 2022
EDIFF= 1E-6 is likely the best compromise. EDIFFG Examples that use this tag...
1 KB (173 words) - 20:24, 15 November 2023
identify what he/she wants to do with this specific input file. The SYSTEM tag is followed by a string that possibly contains blanks. The string is read...
511 bytes (66 words) - 16:05, 6 April 2022
ML_LMLFF = [logical] Default: ML_LMLFF = .FALSE. Description: Main control tag which enables/disables the use of machine learning force fields. If ML_LMLFF...
1 KB (151 words) - 14:46, 19 October 2023
conjugate-gradient algorithm, and damped molecular dynamics, respectively, the POTIM tag serves as a scaling constant for the step widths. The quasi-Newton algorithm...
2 KB (171 words) - 08:28, 7 April 2022
gradients) is done, with the length of the trial step controlled by the POTIM tag. Then the energy and the forces are recalculated. The approximate minimum...
15 KB (2,316 words) - 14:02, 8 February 2024
the LANGEVIN_GAMMA-tag. Specify a separate set of friction coefficient for the lattice degrees-of-freedom, using the LANGEVIN_GAMMA_L-tag. Set a mass for...
18 KB (2,583 words) - 10:57, 22 March 2024
NBANDS = [integer] Description: NBANDS specifies the total number of KS or QP orbitals in the calculation. The right choice of NBANDS strongly depends...
3 KB (386 words) - 13:35, 30 May 2022
options for the GGA tag are: LDA functionals: GGA functionals: LIBXC1, LIBXC2, ALDAX, ALDAC, AGGAX, AGGAC, METAGGA Examples that use this tag ↑ a b c M. A. L...
5 KB (604 words) - 14:19, 7 March 2023
MAGMOM collinear magnetism can be studied. MAGMOM Examples that use this tag...
497 bytes (43 words) - 14:23, 8 April 2022
ENAUG, ENMIN, ENMAX, ROPT, LREAL, ADDGRID, PRECFOCK Examples that use this tag...
7 KB (567 words) - 10:00, 31 October 2023
non-selfconsistent steps, c.f., NELMDL tag. CHGCAR, ISTART, LCHARG, LMAXMIX, NELMDL, INIWAV Examples that use this tag...
4 KB (414 words) - 15:17, 30 December 2023
output written onto the OUTCAR file can be chosen by modifying the NWRITE tag in the INCAR file....
456 bytes (59 words) - 05:38, 7 April 2021
hybrid functionals, Hybrid functionals: formalism Examples that use this tag...
1 KB (38 words) - 08:28, 18 October 2023
If NSW>30, ISTART=1 or 2 is strongly recommended. Examples that use this tag...
4 KB (600 words) - 14:24, 8 April 2022
