internal error RAD_CHECK_QPAW: QPAW is incorrect

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asaaravindh · #1 Post by **asaaravindh** » Tue Mar 25, 2008 6:35 am

dear all,

I am trying to do a free energy calculation of fe/co/pd multilayer.
with 4 atoms per layer, total 48 atoms..... I am using the PAW-PBE potential...
using a K grid of 4x4x1........
but my program stops telling the following error......

internal error RAD_CHECK_QPAW: QPAW is incorrect

channels 1 1 QPAW= 0.7242274929E+00 int= 0.6799230623E+00 0.4990257053E-03 0.4206202028E-04 -0.8787050888E-05 0.0000000000E+00 0.0000000000E+00

can anybody please advice , what is wrong ........
thanks in advance
asa

asaaravindh · #2 Post by **asaaravindh** » Tue Mar 25, 2008 8:53 am

hi all......

I solved the pblm.......
actually i had used pbe potential for Pd , and gga potential for fe and co.....i had corrected it and error is not coming now
asa