Dear All developers and users, I am doing the internal atomic relaxation for the LiInTe2 system in chalcopyrite structure for which the input and output file are attach. But after some bfgs step i am trapped by curvature waring which is given below and convergence for relax calculation is not achieved. BFGS step total energy Total force Total SCF correction 0 -374.72345946 Ry 0.018364 0.000017 1 -374.72379610 Ry 0.018282 0.000068 2 -374.72416504 Ry 0.018228 0.000028 3 -374.72471525 Ry 0.018103 0.000003 4 -374.72553352 Ry 0.017913 0.000008 5 -374.72674223 Ry 0.017588 0.000009 6 -374.72850260 Ry 0.016917 0.000024 7 -374.73096261 Ry 0.015303 0.000016 8 -374.73402036 Ry 0.011294 0.000035 9 -374.73616758 Ry 0.008236 0.000014 10 -374.73623686 Ry 0.008547 0.000016 WARNING: bfgs curvature condition failed, Theta= 0.828 11 -374.73632603 Ry 0.008812 0.000015 12 -374.73647700 Ry 0.009097 0.000004 13 -374.73671193 Ry 0.009485 0.000008 WARNING: bfgs curvature condition failed, Theta= 0.297 14 -374.73706371 Ry 0.010093 0.000013 WARNING: bfgs curvature condition failed, Theta= 0.299 15 -374.73759516 Ry 0.010993 0.000021 WARNING: bfgs curvature condition failed, Theta= 0.282 16 -374.73841858 Ry 0.012322 0.000046 WARNING: bfgs curvature condition failed, Theta= 0.243 I shall be highly obliged to you for your any type of advice and comments.
-- Thanks and Regards Bramha Prasad Pandey GLA University Mathura (U.P) INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131117/8fdfb6bf/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: lit.scf.in Type: application/octet-stream Size: 961 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131117/8fdfb6bf/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: lit.relax.new.out Type: application/octet-stream Size: 410551 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20131117/8fdfb6bf/attachment-0001.obj
