Engine VASP Input¶
VASP executable¶
See VASP executable and number of processes (parallelization) for more information.
VASPExec- Type:
String
- GUI name:
Command to execute VASP
- Description:
Command used to execute VASP. For example: mpirun -np 4 vasp Can also be left empty if VASP_COMMAND is set as an environment variable.
Pseudopotentials (POTCAR)¶
See Pseudopotentials and PAW potentials (POTCAR) for more information.
POTCARLibrary- Type:
String
- GUI name:
Path to POTCAR library
- Description:
Path to the POTCAR (pseudopotential) library, as delivered with VASP. This library must be accessible on the machine currently running AMSinput. For example, setting this to /library/PBE/PAW/ will use /library/PBE/PAW/Cu/POTCAR as the POTCAR file for Cu atoms by default. Can also be left empty if VASP_PP_PATH is set as an environment variable. Special POTCARs (e.g. H.5 instead of H) can be used for individual atoms by using the vasp.label atom label. Alternatively, custom POTCAR files can be specified using the POTCAROverride tag.
POTCAROverride- Type:
Block
- GUI name:
POTCAR directory override
- Description:
Selects the pseudopotentials to use for each atomic species. Choosing this overrides the default option for each element found in POTCARLibrary.
POTCARFiles- Type:
Block
- Recurring:
True
- Description:
Selects the pseudopotentials to use for each atomic species.
Label- Type:
String
- Description:
Label for an atom corresponding to the vasp.label, or to the element symbol if vasp.label is not set.
Path- Type:
String
- Description:
Path to a POTCAR or POTCAR.Z file to use as a pseudopotential.
K-space and k-point sampling (KPOINTS)¶
The following keywords can be used to specify the type of k-point sampling and the number/shift of k-points in each dimension. For example:
Engine VASP
...
KPOINTSOrigin Gamma-centered
nk1 3
nk2 3
nk3 1
sk1 0.0
sk2 0.0
sk3 0.1
EndEngine
You can also specify a custom KPOINTSFile.
KPOINTSOrigin- Type:
Multiple Choice
- Default value:
Monkhorst-Pack
- Options:
[Gamma-centered, Monkhorst-Pack]
- GUI name:
Type of k-point grid
- Description:
Type of regular k-point grid. Gamma-centered k-point grids always include the Gamma point, whereas Monkhorst-Pack grids do not include the Gamma point if any of the k-point grid dimensions is even. To use a custom set of k-points, or to specify paths in the Brillouin zone, prepare such a KPOINTS file manually and set the KPOINTSFile setting.
nk1- Type:
Integer
- Default value:
1
- Description:
Number of k-points in the first dimension
nk2- Type:
Integer
- Default value:
1
- Description:
Number of k-points in the second dimension
nk3- Type:
Integer
- Default value:
1
- Description:
Number of k-points in the third dimension
sk1- Type:
Float
- Default value:
0.0
- Description:
Fractional shift of the k-mesh in the first dimension
sk2- Type:
Float
- Default value:
0.0
- Description:
Fractional shift of the k-mesh in the second dimension
sk3- Type:
Float
- Default value:
0.0
- Description:
Fractional shift of the k-mesh in the third dimension
Custom files (INCAR, KPOINTS, CHGCAR, WAVECAR)¶
If you want to bypass the automatic INCAR and KPOINTS generation, you can create your own input files instead and supply them using the INCARFile and KPOINTSFile keywords. Keep in mind that in order for the calculator work correctly, the following arguments must be supplied in the INCAR:
# MANDATORY INPUT
POTIM = 0.0
IBRION = -1
INTERACTIVE = .TRUE.
EDIFFG = 0
NSW = 999999999 # or some other big number
INCARFile- Type:
String
- GUI name:
INCAR file
- Description:
Use a custom INCAR file. The keywords NSW, IBRION, ISIF, and LWAV must not be set in this INCAR file, since they are controlled by the AMS driver.
KPOINTSFile- Type:
String
- GUI name:
KPOINTS file
- Description:
Use a custom KPOINTS file. This will override any other settings related to the k-point sampling.
For custom POTCAR files, see Pseudopotentials and PAW potentials (POTCAR).
Custom WAVECAR and CHGCAR files can also be supplied using the WAVECARFile and CHGCARFile keywords. Note that you may have to set LWAVE=.TRUE. to make use of this.
WAVECARFile- Type:
String
- GUI name:
WAVECAR file
- Description:
Path to a WAVECAR (wavefunction) file from a previous calculation that is used to initialize the present calculation. If specified, the file will be copied into the new calculation directory and the VASP keyword ISTART will be set to 1.
CHGCARFile- Type:
String
- GUI name:
CHGCAR file
- Description:
Use a custom CHGCAR file for initializing the charge density. Note: You must also set ICHARG to an appropriate value for this CHGCAR file to be read by VASP.
Energy cutoff¶
EnergyCutoff- Type:
Float
- Default value:
400.0
- Unit:
eV
- GUI name:
Plane wave energy cutoff
- Description:
The energy cutoff for the plane wave basis set. VASP keyword: ENCUT
Density functional¶
A number of XC functional options are available in VASP. Most of the options below are detailed in the VASP manual, or can be found from the ASE manual.
XC- Type:
Multiple Choice
- Default value:
Auto
- Options:
[Auto, LDA, BLYP, PW91, PBE, PS, RE, RP, AM, 91, B3, B5, BF, BO, CA, MK, OR, PE, PZ, VW, WI, TPSS, RTPSS, M06L, MS0, MS1, MS2, SCAN, RSCAN, R2SCAN, SCAN-REVV10, MBJ, VDW-DF, VDW-DF-CX, VDW-DF-CX0P, OPTPBE-VDW, OPTB88-VDW, OPTB86B-VDW, VDW-DF2, REV-VDW-DF2, BEEF-VDW, HF, B3LYP, B3PW91, PBE0, HSE03, HSE06, HSESOL, SOGGA, SOGGA11, SOGGA11-X, N12, N12-SX, MN12L, GA, MN15L, HLE17, REVM06L, M06SX, 03, 05, 10, 20, PL, CO, HL, RA]
- GUI name:
XC functional
- Description:
The exchange-correlation functional. This setting *must* be consistent with POTCAR. If your desired functional is not present in the list, choose Auto and set the GGA tag manually under Additional INCAR options. Auto: The XC functional is determined by the information in POTCAR. For more information on what these options do, see the VASP manual. Note that some options are only available depending on your version of VASP or how it was compiled.
Orbital Occupancy¶
Occupation- Type:
Multiple Choice
- Default value:
Gaussian
- Options:
[Gaussian, Fermi, ReadFromWAVECAR, ReadFromINCAR, 1stOrderMethfesselPaxton, 2ndOrderMethfesselPaxton, TetrahedronMethodWithoutSmearing, TetrahedronMethodWithBlochlCorrections, TetrahedronMethodWithSmearing, TetrahedronMethodWithBlochlCorrectionsAndSmearing]
- GUI name:
Type of smearing
- Description:
Type of electronic smearing (fractional occupation scheme). VASP keyword: ISMEAR
Smearing- Type:
Float
- Default value:
0.2
- Unit:
eV
- GUI name:
Smearing width
- Description:
VASP keyword: SIGMA
Spin-polarization¶
SpinPolarization- Type:
Bool
- Default value:
No
- GUI name:
Spin-polarization
- Description:
Determines if a spin-polarized calculation is performed. If set, the VASP keyword ISPIN is set to 2.
Dispersion corrections¶
vdW- Type:
Multiple Choice
- Default value:
Disable
- Options:
[Disable, DFT-D2, DFT-D3, DFT-D3(BJ), DFT-D4, DFT-ulg, dDsC, TS, TSWithIterativeHirshfeldPartitioning, ManyBodyDispersionEnergyMethod, ManyBodyDispersionEnergyWithFractionallyIonicModelForPolarizability, libMD]
- GUI name:
van der Waals method
- Description:
The van der Waals correction method. VASP keyword: IVDW Default: IVDW = 0 (Disable)
Hubbard U, DFT+U¶
LDAUU, LDAUJ and LDAUL must each contain a number of values equal to the number of elements appearing in the POTCAR.
LDAU- Type:
Bool
- Default value:
No
- GUI name:
Use DFT+U
- Description:
Enables a DFT+U calculation. The options LMAXMIX, LDAUType, LDAUU, LDAUJ, and LDAUL must also be set.
LDAUType- Type:
Multiple Choice
- Default value:
2
- Options:
[1, 2, 3, 4]
- GUI name:
Hubbard U-Type
- Description:
1: The rotationally invariant DFT+U introduced by Liechtenstein et al. 2: The simplified (rotationally invariant) approach to DFT+U, introduced by Dudarev et al. 4: Same as type 1, but without exchange splitting. VASP keyword: LDAUTYPE.
LMAXMIX- Type:
Integer
- Default value:
2
- GUI name:
LMAXMIX
- Description:
VASP keyword: LMAXMIX
LDAUU- Type:
Float List
- Description:
LDAUJ- Type:
Float List
- Description:
LDAUL- Type:
String
- Description:
Accuracy¶
Precision- Type:
Multiple Choice
- Default value:
Normal
- Options:
[Single, SingleN, Normal, Accurate]
- GUI name:
Precision
- Description:
Adjusts the default cutoff energy and FFT grid spacing, and the accuracy of the projectors in real space. SingleN is only available for VASP 6.x. VASP keyword: PREC
Miscellaneous Options¶
Misc- Type:
Non-standard block
- GUI name:
Additional INCAR options
- Description:
The contents of this block are copied verbatim into the VASP INCAR file. Tags set in this block will override other input options. Note: do not set POTIM, IBRION, INTERACTIVE or EDIFFG in this block, as those keys are set by the AMS driver and cannot be changed. By default, the AMS driver also sets the following default values for the following tags: NSW=999999999 (enforce VASP to run indefinetly until killed) IWAVPR=11 (Wave function extrapolation when the volume of the cell changes) ISYM=0 (symmetry is disabled to avoid spurious error due to wavefunction mismatch between ionic steps) ISIF=3 (capture stress-induced changes (only for VASP version >=6.4))
EnergyChoice- Type:
Multiple Choice
- Default value:
FreeEnergy
- Options:
[FreeEnergy, EnergyWithoutEntropy, EnergySigmaToZero]
- GUI name:
Energy from OUTCAR
- Description:
The energy from the VASP output which is used with the AMS driver.
Verbosity- Type:
Bool
- Default value:
No
- GUI name:
Verbosity
- Description:
If set, more detailed information is printed in the EngineVASP.log file.