Dear administer:
When searching in vasp source code, I could not find out how its unit for stress kB is defined and how to convert it into GPa, could anyone tell me where I could find out answer? Thanks a lot.
Another question, I need to insert noble gas He into silica system. But I found no POTCAR file for He in vasp document. The directory under He is empty. So what should I do with that? thanks a lot.
stress unit convertion from kB to GPa? potcar for He?
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lqzhang
stress unit convertion from kB to GPa? potcar for He?
Last edited by lqzhang on Thu Feb 14, 2008 3:51 am, edited 1 time in total.
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forsdan
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stress unit convertion from kB to GPa? potcar for He?
1. As far as I know you have 1 kB = 10^3 bar = 10^8 Pa = 0.1 GPa
2. Have the vasp-responsible in your group checked the ftp-server? There is at least He - PAW potentials.
Best regards
/Dan
2. Have the vasp-responsible in your group checked the ftp-server? There is at least He - PAW potentials.
Best regards
/Dan
Last edited by forsdan on Thu Feb 14, 2008 9:25 am, edited 1 time in total.