Has The format of the POSCAR and CONTCAR files changed with the transition from vasp 4.6 to VASP 5.2?
(Nothing of this is mentioned in the online manual) Are there other files where the formatting changed: what are the changes.
Danny
CONTCAR format changed in VASP 5.X?
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Danny
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CONTCAR format changed in VASP 5.X?
Last edited by Danny on Fri Apr 02, 2010 9:12 am, edited 1 time in total.
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forsdan
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CONTCAR format changed in VASP 5.X?
The atomic symbols have been added in CONTCAR file after the basis vectors. The POSCAR file is however still readable without this line.
The atomic symbols are also added in the CHG/CHGCAR files at the same location.
Cheers,
/Dan
The atomic symbols are also added in the CHG/CHGCAR files at the same location.
Cheers,
/Dan
Last edited by forsdan on Fri Apr 02, 2010 10:15 am, edited 1 time in total.
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Danny
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CONTCAR format changed in VASP 5.X?
thx, i'll have to track this down in my programs and scripts to take this option into account.
Last edited by Danny on Fri Apr 02, 2010 10:46 am, edited 1 time in total.