6.19. Solids ‣ VASP menu

Menu about VASP.

6.19.1. Keyword Settings

Set the calculation conditions for VASP. After setting, press the Run button to run the calculation immediately, or press the OK button to return to the main window once you are done.

:guilabel:See Run for behavior when Run is clicked.

Reset button to return to the default state. The OK button applies the settings and returns you to the main window. The Cancel button closes the Window without doing anything.

When invoking this function, if the structure displayed in the main window can be converted to a primitive cell, then Convert Lattice will be executed automatically.

Basic tab

VASP Executable

Specifies the name of the VASP executable binary to be used in the calculation.

PREC

Batch setting for calculation accuracy.

NBANDS

Specifies the number of KS orbitals to use in the calculation.

K-point

In the case of “by KSPACING and KGAMMA”, KSPACING and KGAMMA keywords are used to set the K points. If “by KPOINTS file” then the KPOINTS file is used to set the K points.

KSPACING

Specifies the density of the K point.

KGAMMA

Specifies whether point K contains the Gamma point.

KPOINTS file

Enter the information to be included in the KPOINTS file.

ISYM

Specifies symmetry handling.

ENCUT

Specifies the cutoff energy of the wave function.

NELECT

Specify the number of electrons.

ISMEAR

Specify smearing method.

IBRION

Specify the mode of calculation. (SCF calculation, MD calculation, structural optimization calculation, etc.)

ISIF

Specify whether force and pressure calculations, atomic positions, and cells should be updated.

Advanced tab

EDIFF

Specify the censoring error for SCF calculations.

EDIFFG

Specifies the censoring error for structural optimization calculations.

NELM

Specify the maximum number of iterations for SCF calculation.

NELMIN

Specify the minimum number of iterations for SCF calculation.

NSW

Specifies the maximum number of iterations for structural optimization calculations.

TIME

Specifies time increments in some algorithms.

ALGO

Specify algorithm for SCF calculation.

NSIM

Specify the number of bands to be optimized simultaneously when using the RMM-DIIS method.

INIWAV

Specifies how the initial value of the orbit is generated when ISTART=0.

SIGMA

Specify smearing width.

IVDW

Specifies the method of dispersion force correction.

GGA

Specify LDA or GGA function.

LHFCALC

Specify the range-separation parameter for the strict-exchange term.

HFSCREEN

Specify the range-separation parameter for the strict-exchange term.

PRECFOCK

Specifies the FFT grid to be used in the calculation of the exact exchange term.

VOSKOWN

Specifies whether or not Vosko-Wilk-Nusair interpolation is used.

ADDGRID

Specify if you want to use an additional grid for Augmentation Charge.

LASPH

Specifies whether to include non-spherical components related to the electron density gradient in the PAW sphere.

LREAL

Specifies whether the projection operator is evaluated in real or inverse space.

Spin tab

ISPIN

Specify for spin polarization calculation.

MAGMOM

Specifies the initial spin of each atom.

Output tab

NWRITE

Adjusts the amount of information output to the OUTCAR file.

LWAVE

Specify whether to output wave function information in a WAVECAR file at the end of the calculation.

LCHARG

Specify whether charge density information should be output to the CHGCAR file at the end of the calculation.

LPARD

Specifies whether to evaluate partial charge densities resolved at the band or k points.

IBAND

Specifies the band used to evaluate partial charges.

EINT

Specifies the energy interval at which partial charges are evaluated.

LORBIT

Specifies the projection method and whether to output to a PROCAR or PROOUT file.

LORBMOM

Specify whether or not to output orbit moments.

LVTOT

Specify whether all potentials should be output to the LOCPOT file.

LVHAR

Specify whether Vionic(r)+Vhartree should be output to the LOCPOT file.

LELF

Specify whether to output ELFCAR files.

EMIN

Specifies the lower limit of the DOS energy range for output.

EMAX

Specifies the upper limit of the DOS energy range for output.

NEDOS

Specifies the number of grids when evaluating DOS.

LEPSILON

Specify whether to calculate the dielectric matrix, piezoelectric tensor, or Born effective charge from the DFPT calculation.

MD tab

MDALGO

Specifies the time evolution algorithm for MD calculations.

POTIM

Specify the time increment for MD calculations or the update step width for structural optimization calculations.

TEBEG

Specify default temperature.

TEEND

Specify final setpoint temperature.

SMASS

Specify the method of temperature control or the mass parameters of the heat bath.

MLFF tab

ML_LMLFF

Specify whether to use a machine learning force field.

ML_ISTART

Specify whether to train and predict machine learning force fields, etc.

ML_LEATOM

Specifies whether to output energy from the machine learning force field.

ML_MB

Specifies the maximum number of local reference placements in the machine learning force field.

ML_CTIFOR

Specifies the threshold in Bayesian error estimation of forces obtained from machine learning force fields.

ML_IWEIGHT

Specifies how to set the force, energy, and pressure weightings when training machine learning force fields.

ML_WTIFOR

Specifies the force weighting when training machine learning force fields.

ML_WTSIF

Specifies the pressure weighting when training machine learning force fields.

ML_WTOTEN

Specifies the energy weighting for learning machine learning force fields.

Others tab

Other settings for INCAR

Enter any other parameters you wish to include in the INCAR file.

Preview tab

INCAR

This is a preview of the INCAR file that will be generated with the current configuration.

Pseudopotential tab

Pseudopotential

Specifies the type of pseudopotential to use.

Options tab

Dump all files for remote

Outputs files required for job execution in a Linux environment. The output file is the same as the file generated by the remote job submission function.

Restore Working Folder

Click to restore the working folder to its pre-execution state, for example, when a continuation job terminates abnormally.

6.19.2. Run

Runs VASP. Local jobs are not supported, so Submit Remote Job will be launched in file mode.

The following files will be generated upon execution. As an example, the file/folder names when the input file is test.poscar are listed.

type	Description
sh file test.sh	This is a shell script file to run VASP. It does not contain any job-dependent settings.
conf.sh file test_conf.sh	This is the configuration file that is read by the shell script to run the above VASP. It contains a collection of job-dependent settings.
outcar file test.outcar	Log file. This is a copy of OUTCAR in the working folder.
Working folder test_vasp_data\	Working folder.

The following files are generated in the working folder. Only the major files are shown here.

type	Description
INCAR	File specifying calculation conditions.
KPOINTS.ori	This is the configuration file for point K.
OUTCAR	Logfile.

Hint

**working folder**

• A working folder is a folder whose name is the name of the file opened in the main window plus a suffix.

  • **Suffixes vary depending on the type of solver. **

  • For example, in Gromacs, if the file open in the main window is aaa.gro with the suffix _gmx_tmp, the working folder is named aaa_gmx_tmp.

• Must be placed in the same level as the file that is open in the main window.

• Processing flows in the working folder of the same name even for continuation jobs, but by default, a backup of the working folder of the previous job is created just before the continuation job is executed.

  • The name of the backup will be the lowest numbered to the extent that there are no duplicate names. For example, if your working folder is aaa_gmx_tmp, it will be aaa_gmx_tmp1.

  • **Unnnnumbered directories are always up-to-date. **

Job will be run through Winmostar Job Manager.

6.19.3. Show Log (OUTCAR)

Open the log file in a text editor.

6.19.4. Animation(OSZICAR)

Create and display animations for structural optimization, molecular dynamics calculations, etc. from information in OSZICAR files.

See Animation operation area for animation display operations. From the animation operation area you can calculate the radial distribution function, self-diffusion coefficient, mean-square displacement, displacement of each atom, etc.

6.19.5. Energy Change

6.19.5.1. SCF energy change (XDATCAR)

Select a log file to view a graph of energy changes during SCF calculations.

See How to operate the graph for instructions on manipulating the chart drawing area.