Friday, 5 November 2021

Reason for the Maximum index for Augmentation-charges (SET IRDMAX)" error in OUTCAR file: VASP Calculation.

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 "The Maximum index for Augmentation-charges (SET IRDMAX)" error is most-likely due to parallelization issues.  To check this, try...

How to set ENCUT in VASP calculation?

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 In VASP calculation, generally, the ENCUT is taken from the given POTCAR file (ENMAX). For calculations with more than one species, the max...

How to include AM05 functional in VASP calculation?

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 In VASP calculation, the exchange-correlation is defined by the pseudopotential used. To select the specific type of exchange-correlation, ...

How to include PBEsol in VASP calculation?

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In VASP calculation, the exchange-correlation is defined by the pseudopotential used. To select the specific type of exchange-correlation, u...

How to convert from xyz coordinates to VASP input POSCAR?

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If you have .CIF file, creation of POSCAR is straightforward. However, creating input file (POSCAR) from xyz file format is some time tediou...
Thursday, 4 November 2021

You are using the Gamma-point only version with more than one k-point or some other non Gamma k-point: error in vasp calculation

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This error "You are using the Gamma-point only version with more than one k-point or some other non Gamma k-point: error in vasp calcul...
Friday, 29 January 2021

Segmentation fault; Core dumped error in during calculations

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 When you are running DFT or other calculations, you may have faced errors like this. Segmentation fault; Core dumped. These errors occur du...