Dear Lyudmila Dobysheva:<br> Thank for your help very much!I runned initialization procedure again and when "x kgen "was executed ,I had a choice of "k=1".Now "run_lapw" has lasting for about one week and It may also need more time to be finished!so I gess that chioce of value of k maybe has effect on computng,though I cann't explain why ,becuse I already had k=8,4 separatively and "run_lapw" had errors to stop!<br> Thank you again!<br> Best wishs<br>L.Waa<br><br>> <br>> Dear L.Waa,<br>> <br>> Without your structure and other input files and the description of error in <br>> lapw1 it is difficult to help you. I guess that you haven't made the <br>> initialization procedure correctly.<br>> The disorder of coordinates should not lead to errors of computing.<br>> <br>> Best wishes<br>> Lyudmila Dobysheva<br>> ------------------------------------------------------------------<br>> Phys.-Techn. Institute of | Tel.(home): 7 (3412) 442118<br>> Ural Br. of Russian Ac. of Sci. | Tel.(office): 7 (3412) 218988<br>> 426001 Izhevsk, ul.Kirova 132 | Fax: 7 (3412) 250614<br>> RUSSIA | E-mail: lyu@otf.fti.udmurtia.su<br>> ------------------------------------------------------------------<br>> http://fti.udm.ru/ltt/personals/dobysh.htm<br>> ------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> > > I built a struct file with 8 atoms. The unit cell is P1,coordinates of<br>> > 8 atoms is arranged by me at random! Now,I can execute "dstart".But when I<br>> > try to do with "run_lapw",there occurs errors in lapw1.error. I donnt know<br>> > whether disorder of coordinates lead to errors of computing <br><!-- urlfiles --><br><br><!-- footer --><br><br>
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