Hi all,
It seems silly but I have a problem calculating atomic Br. I have worked with a 10x12x14 unit cell, PAW, RPBE, 400 eV cutoff, ISMEAR=0, SIGMA = 0.005, ISPIN = 2, MAGMOM = 1*1. So far so good.
The problem is that the total energy is POSITIVE! %-6 I have then recalculated it with PAW-PW91 and I've got a negative energy. I have checked the occupation of the bands and all this, and all looks ok, just that it is positive. I change in the PAW POTCAR file the LEXCH = 91 for LEXCH = RP (or viceversa). Could somebody tell me what's wrong?
Thanks
Cheers
Dani
Problem calculating atomic Br
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dcurulla
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Problem calculating atomic Br
Last edited by dcurulla on Wed Sep 19, 2007 10:20 pm, edited 1 time in total.
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support_vasp
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Re: Problem calculating atomic Br
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