Dear Wien2K users and Prof. Blaha,
I was trying to run hcp system, Zn and test 2Doptimize on it. I have got two problems here; 1. I find that at V/V0=1(i.e. at 0% compression), in the scf file, the ?Energy to separate low and high energystates:? appears strange, this value given in the scf file is -999.0000,the scf run otherwise appears fine. For this I am appending Zn.scf file. For the neighbouring Cu system this value is -0.08342. 2. Also I noticed during testing 2Doptimize (given for upto 15 % compression)is that even at a volume compression of 3% the scf output says ?:WARNING: K-list has changed? but in the 1st iteration only. But after 1st iteration this message disappears and it runs well. Sample output: :SUM : SUM OF EIGENVALUES = 0.277794386 1.ATOM Zn 7 CORE STATES :1S 001: 1S -699.219477341 Ry :2S 001: 2S -84.391232186 Ry :2PP001: 2P* -74.230211000 Ry :2P 001: 2P -72.475707105 Ry :3S 001: 3S -8.776729244 Ry :3PP001: 3P* -5.559958089 Ry :3P 001: 3P -5.334425425 Ry :WARNING: K-list has changed Is anything wrong here!! Thanks, Best regards, Jyoti -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101123/a43853b7/attachment.htm> -------------- next part -------------- A non-text attachment was scrubbed... Name: Zn.scf.rtf Type: application/msword Size: 15633 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101123/a43853b7/attachment.doc>