18.03.2012 23:29, Zahia Aboub wrote: > I use calcul simple for propret? structural at Ni doped SrTiO3, > I used the structure to attached and in initialisation utilise separation > energie=-6, Rmt*Kmax=5 and K > piont =1, but at scf (cucle 1 LAPW2C not finished but give WARNING: > EF not accurate , new emin,emax,NE-min,NE-max 0.563205373690868)please > halps mi
You still do something wrong as you complain to program lapw2c. There is inversion in the struct file used, so lapw2 should be used. In the attachment (1.tar.gz), you'll find files made from your structure file during initialization. Unpack them to a clean directory with a name "temp", make: x lstart answer: 5 (LDA) -6 (energy cutoff) Wait. When it finishes, make: x dstart Wait. When it finishes, make: run_lapw -i 1 Wait not more than 5 minutes (actually 30 seconds). If it does the job, compare with your previous actions and analyze where is the difference. If it does not, make "top" command in neighboring terminal and see if the hang program really works. Stop the job, compare with files in the second attachment (2.tar.gz) and report us. Attach non-zero errors files, dayfile, output files of the program where the stop occurred, and what top said. Sorry, but it looks like you did not start from the beginning and did not pass through the simple educating cases in the manual. Best wishes Lyudmila Dobysheva ------------------------------------------------------------------ Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA ------------------------------------------------------------------ Tel.:7(3412) 442118 (home), 218988(office), 250614(Fax) E-mail: lyu at otf.pti.udm.ru lyuka17 at mail.ru Skype: lyuka17, lyuka18 http://fti.udm.ru/content/view/25/103/lang,english/ ------------------------------------------------------------------ -------------- next part -------------- A non-text attachment was scrubbed... Name: 1.tar.gz Type: application/x-gzip Size: 2259 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/e3431fa8/attachment.gz> -------------- next part -------------- A non-text attachment was scrubbed... Name: 2.tar.gz Type: application/x-gzip Size: 8068 bytes Desc: not available URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/e3431fa8/attachment-0001.gz>