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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

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