Those who have a license can download packages for installation. They are not available institution-wide or department-wide. Availability VASP licenses are issued to research groups. $ getdpzbc.py x1 x2 (here use x1, x2 to select the atoms' range you want to calculate,x1 represent the atom index you want to begin with, x2 represent that to end with)Ĭheck output: the results will print on screen directly magic.shįunction: Manage all the subfolders of a selected pathway ("path/") in one timeĭIY according to your personal needs, in the present script, it will run cifout.sh to output a. The Vienna Ab initio Simulation Package is licensed, proprietry software for atomic scale materials modelling from first principles. ![]() This page will explain how VASP can be accessed. ![]() ![]() run single point calculation with high KPOINTS mesh to obtain the DOSCAR The Vienna Ab initio Simulation Package (VASP) is a package for performing advanced mechanical computations.Useful scripts for VASP (Vienna Ab-initio Simulation Package) vfcals.pyįunction: Calculating the correction terms of free energy G (TS, CvT, ZPE) after vabrational frequency calculationĬheck output: $ vi tsresult getdpzbc.py / getdpzbc_p3.pyįunction: Calculating the d/pz band center of certain atoms from DOSCAR, and get the corresponding PDOS for ploting
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