---------- Forwarded message ---------- From: leila moazzami <mohamado...@gmail.com> Date: Mon, 20 Jun 2011 09:48:18 +0430 Subject: A problem in running SCF To: wien at zeus.theochem.tuwien.ac.at
Dear Peter Blaha ,WIEN users I did all part of initialize calc with Rkmax=2.7 and KPt=15 for attached structure(57 atoms) . Also I ran SCF , But it took long time and passed 28 cycle with unimaginable fiuctuation as fallowing. Cycle ETEST , CTEST 2 20.85 ,0 .156 3 9.74 ,0.185 4 23.04,0.179 5 8.356,0.164 6 5.96,0.170 7 6.722,0.201 8 5.844,0.164 9 4.786,0..163 10 0.7082,0.165 11 2.219,0.172 12 54.76 ,0.22 13 134.14,0.312 14 79.95,0.145 15 71.48,0.164 16 31.42,0.163 17 15.840,0.17 18 5.612,0.163 19 5.814,0.162 20 4.285,0.1663 21 2.814,0.1662 22 2.166,0.162 23 1.694,0.165 24 229.758,0327 25 114.431, 0.169 26 127.58 ,0.153 27 183.26 , 0.43 28 102.81,0.134 And stopped with this error "L 2 main-QTL-B Error Cp: can not stat '.in.tmp': No such file or directory Rm: can not remove'.in.tmp': No such file or directory Rm: can not remove'.in.tmp1': No such file or directory Stop error" Even I changed mixing factor 0.2 to 0.5 but it doesn't work any more. Thank you for answering all question patiently. With the best regards L . Moazzami -------------- next part -------------- A non-text attachment was scrubbed... Name: Copc.struct Type: application/octet-stream Size: 13115 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110621/d0d53f59/attachment.dll>