[Wien] Is there a problem in bcc fe spin polerazed calculation with wien07.3 and wien07.2?
bouhadda at yahoo.com
Fri Oct 12 22:47:12 CEST 2007
Hi, everyone, and specially to S.Cottenier:
When I performed a spin polerezaed calculation of bcc-Fe with the wien07.3 (wien07.2) according to the note by S. Cottenier in page in page 27(structur, rmt=2.2, case.in1 and mixer=0.1 k= 500) i have a warning:
QTL-B VALUE .EQ. 2.17380 in Band of energy 0.41798 ATOM= 1 L= 2
Most likely no ghostbands, but adjust Energy-parameters or use -in1new
:WARN : QTL-B value eq. 2.17 in Band of energy 0.41798 ATOM= 1 L= 2
:WARN : You should change the E-parameter in case.in1 or use -in1new switch.
of corse a warning in total energy. using -in1new, i have the same problem. without spin polerised calculations it seems ok : no warning (like the note by s cottenier). in the mailinglist the probleme is detected with wien05 and it have corrected (i suppose).
please is someone hwo have done a bcc fe calculation with wien07.3 or wien07.2
i have suse10.1 with mkl8.1 and intel /fc 9.1.041 and before (with wien03 and wien01 ) i hav'nt this problem
thank you very much
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