6.19. Solids ‣ VASP menu

Menu about VASP.

6.19.1. Workflow Setup

Configures and executes the OpenMX calculation flow in project mode.

Preset
Recalls and saves a preset of settings.

# of Jobs
Specify the number of jobs.

Enable parameter/structure scan
This feature requires the purchase of an add-on. It is possible to run multiple calculations where only certain parameters differ (parameter scan), or to run calculations on multiple structures with the same parameters (structure scan).

Click Config to open the configuration window for the scan calculation. For a parameter scan, select %WM_SCAN1% for the Target Variable and enter the parameters you wish to set for %WM_SCAN1% in each row of the Values. Then, enter %WM_SCAN1% in the parameters you want to set in the Workflow Settings window or Keyword Settings window. For structure scans, select %WM_STRUCT% for the Target Variable when the animation appears in the molecule display area (e.g., with an SDF file open).

After the scan calculation is finished, use File ‣ Project ‣ Parameter/Structure Scan Result to tabulate the calculation results.

Import
Loads the settings output by Export. Click the arrow to the right of the button to recall settings used in the past on the same project or Winmostar.

Export
Outputs the configuration to a file.

OK
Runs a calculation or generates a file with your settings. See For project mode for details.

Details
Set up detailed calculation conditions. Configure will be launched.

Task
Specifies the type of calculation.

Settings

Energy

IBRION=-1

ISIF=0

NSW=0

Optimize(Atom)

IBRION=1

ISIF=0

NSW=50

Optimize(Atom&Cell)

IBRION=1

ISIF=3

NSW=50

BOMD

IBRION=0

ISIF=0

NSW=50

Functional
Select the pseudopotential and functional to use.

Cutoff energy
Specify the value if you want to explicitly set the cutoff energy.

Manually specify cutoff energy
explicitly sets the cutoff energy.

Precision
Sets the calculation accuracy.

Settings

Medium

PREC=Normal

High

PREC=Accurate

6.19.2. 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.

LANGEVIN_GAMMA
Specifies friction parameters for the Parrinello-Rahman pressure bath.

LANGEVIN_GAMMA_L
Specify friction parameters for Parrinello-Rahman pressure bath.

PMASS
Specifies the mass parameter of the Parrinello-Rahman pressure 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.

6.19.3. 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.

6.19.4. Show Log (OUTCAR)

Open the log file in a text editor.

6.19.5. 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.

6.19.6. Energy Change

6.19.6.1. 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.