Dear Prof Peter, Laurence and Wien2k experts I was doing structural optimization with min -j 'run_lapw -I -fc 1.0 -i 100'
command for a 43 inequivalent atoms and a total of 128 (with each having multiplicity of two). I got step size warning due to overlapping sphere's in continuous four cycle and then it stopped which is certainly a rmt problem. I followed mailing list to overcome the problem. I got a solution: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10954.html I have certain queries on this save -f -d Hold 1. why we save these previous calculation? Is it to restore the calculation if needed? or further calculation automatically assumes that it hase to read? setrmt case -a O:1.55,Fe:1.8,Bi:2.3 2. I did here only: *setrmt case -r 5.* Is it correct by doing this? x clminter 3. On my laptop its working but there is no case.in1_orig file however I have *.clmsum_new. 4. When I tried to run this command on a cluster then its not working (nothing happening) even it erases few of commands the I ran previously. * How to solve this problem? Even none of "x ***" command is executable on cluster. *cp case.in1_orig case.in1 5. I don't have case.in1_orig file on my laptop however "x clminter" executed without any error. Another query: Suppose the "min -j 'run_lapw -I -fc 1.0 -i 100'" command is executed successfully then should I run "run_lapw command with energy and charge convergence criteria? I am in doubt here. I will say yes as in new struct file I will get relaxed/optimized positions and by using then I should start new scf. Any kind of reply will be highly appreciated. sincerely *------------------------------------------------Dr. K. C. Bhamu(UGC-Dr. D. S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403 206IndiaMob. No. +91-9782911977*
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