[Wien] XCPOT3 - Error

2017-11-13 Thread chin Sabsu
Hello, What I asked about IFFT parameters in that if they should be same in all cases then I have a problem now: I run ZrO2 (monoclinic) for optimization and getting "XCPOT3 - Error" at the beginning of the one middle scf step while I have used Gmax=24. I am sure if I use IFFt as  0 0 0 2 then

[Wien] XCPOT3 - Error

2012-01-17 Thread Che Seabourne
Dear Wien2k users, A problem I am hoping you might be able to help with me, which is a new issue, or certainly one I have not observed in 3 or 4 years of using the code. I am trying to carry out calculations of a benzoic acid derived crystal, and the SCF cycle is successfully completing without

[Wien] XCPOT3 - Error

2012-01-17 Thread Laurence Marks
?grep -e XCPOT3 - $WIENROOT/*/*.f $WIENROOT/*/*.F/opt/Wien2k_Test/SRC_lapw0/setff1.f: ? ? ?STOP 'XCPOT3 - Error'/opt/Wien2k_Test/SRC_lapw0/setff2.f: ? ? ?STOP 'XCPOT3 - Error'/opt/Wien2k_Test/SRC_lapw0/setfft.f: ? ? ?STOP 'XCPOT3 - Error' Looking at the end of these files, they all indicate