Dear Subhasis, In order to save every 3rd calculation during structural relaxation please use switch -s with 3 (see page 74 of the Section 5.3 of the User's Guide):
min -s 3 -j 'runsp_lapw -I -fc 1.0 -i 100' Best regards, Yevgen. _______________________________________________ Subhasis Samanta Thu, 25 Dec 2014 00:41:42 -0800 Dear friends, I am a new wien2k user. I did structural relaxation (atomic position) calculation using the command as min -j 'runsp_lapw -I -fc 1.0 -i 100' There was no error in my calculation. But it does not save the new case.struct files under case_1/2/3/ ..Could you tell how to save all the new case.struct files and the final relaxed structure files best wishes Subhasis _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
