<DIV>
<DIV>Pro. Blaha,</DIV>
<DIV>attached are the .struct and .in1 and in2.</DIV>
<DIV>they ran very well in my previous computer with wien2k_03. but they always failed in my new computer with wien2k_05. the scf stops at lapw1 of the first cycle.</DIV>
<DIV><BR>yushan<BR><B><I>Peter Blaha <pblaha@zeus.theochem.tuwien.ac.at></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">> > > the memory is 4Gb, and I find in every calculation about 3.8 Gb was used.<BR>> > > the swap memory is also 4Gb, it seems it is always free. I think , total 8<BR>> > > Gb will be enough for my calcualtion with about 40 atoms.<BR><BR>I do not understand why you need 4 Gb of memory for a calculation with 40 <BR>atoms ? This is more than unusual !<BR><BR>As was mentioned before, we need information in order to help you. <BR>Do you have inversion symmetry (in1 or in1c file ?) <BR>What are your sphere radii ? What is your RKmax ???<BR><BR>P.Blaha<BR>--------------------------------------------------------------------------<BR>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<BR>Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<BR>Email: blaha@theochem.tuwien.ac.at WWW:
http://info.tuwien.ac.at/theochem/<BR>--------------------------------------------------------------------------<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><p>
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