<DIV>
<DIV>
<DIV>Would you answering the following question help us to think better?</DIV>
<DIV>Why does one expect to be well converged the program for any imposed fixed spin moments?<BR></DIV>
<DIV> </DIV>
<DIV>Your,</DIV>
<DIV>Saeid Jalali.</DIV>
<DIV>PS: Does it stop at first cycle or higher cycles?</DIV>
<DIV> </DIV>
<DIV><BR><B><I>"Sergio L. Palacios Diaz" <sergio@pinon.ccu.uniovi.es></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Hi Wien2k community !!<BR><BR>I am running a FSM calculation for Fe50Cu50. The lattice parameters are<BR>a=b=2.4324473, c=3.44 (angstroms) and the space group is P4/mmm.<BR>When I perform the FSM calculation from m=0.1 to m=4.0 with a step of<BR>0.1 the calculation stops for the m=0.1 value. However I get results for<BR>all the other values of the magnetic moment.<BR>Also, if I employ different values of the lattice parameters, sometimes<BR>the calculation stops at different values of the magnetic moment. For<BR>example, for c=3.43 angstroms (with proper changes in a=b), the FSM only<BR>gets values from m=0.1 to m=0.9 and if c=3.45 angstroms is used then the<BR>calculation runs well from m=0.1 to m=3.5.<BR>The error message is always the same, i.e.<BR><BR>start (Wed Feb 2 00:32:58 CET 2005) with lapw0 (200/20 to go)<BR>> lapw0 (00:32:58) 4.670u 0.010s 0:09.73 48.0% 0+0k 0+!
0io
264pf+0w<BR>> lapw1 -up (00:33:08) 13.560u 0.810s 0:29.85 48.1% 0+0k 0+0io 313pf+0w<BR>> lapw2 -up (00:33:38) 8.990u 0.140s 0:19.18 47.6% 0+0k 0+0io 284pf+0w<BR><BR>> stop error<BR><BR><BR>This really puzzles me. Can anyone help me to fix this problem ?<BR><BR>Best regards.<BR>-- <BR>Dr. Sergio L. Palacios<BR>Profesor Titular de Física Aplicada<BR>Dpto. de Física--Facultad de Ciencias<BR>Universidad de Oviedo<BR>C/ Calvo Sotelo s/n<BR>Oviedo 33007<BR>Spain<BR>Phone: +34 98 5 10 28 48<BR>Fax: +34 98 5 10 33 24<BR>e-mail: sergio@pinon.ccu.uniovi.es; slpalacios@uniovi.es<BR><BR>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE></DIV></DIV><p>
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