<DIV>
<DIV>You may ensure that the WIEN2k.tar file is completely downloaded: making sure about the size of this file before doing untar it. If this were not so expand_lapw will miss something(s), else one must find the lapwdmcpara in the WIENROOT:</DIV>
<DIV>cd $WIENROOT</DIV>
<DIV>ls lapwdm*</DIV>
<DIV> </DIV>
<DIV>as well as in the SRC_lapwdm.</DIV>
<DIV>Your,</DIV>
<DIV>Saeid.<BR><BR><B><I>Guang-Yu Guo <gyguo@phys.ntu.edu.tw></I></B> wrote:</DIV>
<BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid">Dear Prof. Blaha,<BR><BR>Thank you very much for your quick response this time.<BR><BR>I guess now that the root of my problem is that when I ran<BR>expand_lapw, I did not get the lapwdmcpara link created automatically<BR>for both WIEN2k_04 and WIEN2k_05. I wonder why?<BR><BR>I am sure that I did not issue a "save_lapw" before I ran lapwdm.<BR><BR>I did ran the same calculation using the series option and it was<BR>ok. However, for large systems, parallel calculations are necessary.<BR><BR>I will try again once more from the very beginning.<BR>Cheers,<BR>Guang-Yu Guo<BR><BR>> I'm sorry, but I do not know what is wrong in your case.<BR>> <BR>> I just ran one iteration of bccfe with so and in parallel and then lapwdm.<BR>> <BR>> Are you sure you did not issue a "save_lapw" in between ? This would<BR>> remove the weight files. <BR>> <BR>> I also have the
lapwdmcpara link created automatically when running expand_lapw<BR>> .... ????<BR>> <BR>> Have you tried to rerun it ?<BR>> Eventually omit the parallel option ?<BR>> <BR>> > Dear Prof. Blaha,<BR>> > We recently reported the following problem. However, nobody<BR>> > seems to have responsed. Could you please kindly take a look<BR>> > at it? And tell me how to solve the problem or provide suggestions<BR>> > along which directions we should proceed to solve the problem.<BR>> > Thank you very much in advance.<BR>> > Best regards,<BR>> > Guang-Yu Guo<BR>> > ------------------------------------<BR>> > Dr. G. Y. Guo<BR>> > Professor Department of Physics<BR>> > National Taiwan University 1 Sec. 4 Roosevelt Road<BR>> > Taipei, Taiwan 106, R.O.C.<BR>> > Tel. +886-2-33665180<BR>> > Fax + 886-2-23639984<BR>> > E-mail: gyguo@phys.ntu.edu.tw<BR>> >
--------------------------------------<BR>> > ----- Original Message ----- From: "Guang-Yu Guo" <GYGUO@PHYS.NTU.EDU.TW><BR>> > To: <WIEN@ZEUS.THEOCHEM.TUWIEN.AC.AT><BR>> > Cc: <GYGUO@PHYS.NTU.EDU.TW><BR>> > Sent: Monday, February 21, 2005 11:08 PM<BR>> > Subject: [Wien] problem in running lapwdm -so -up -p in WIEN2k_05<BR>> > <BR>> > <BR>> > > <BR>> > > Dear Dr. Blaha and WIEN2k users,<BR>> > > <BR>> > > We recently switch from WIEN2k_01 to WIEN2k_05.<BR>> > > However, we encounter problems when we tried<BR>> > > to calculate the orbital magnetic moment<BR>> > > by using LAPWDM in parallel. Specifically,<BR>> > > 1) After a suscessful run of<BR>> > > runsp_lapw -so -ec 0.0001 -p, we run<BR>> > > x lapwdm -so -up -p in order to get the<BR>> > > orbital magnetic moment. However, we get<BR>> > > the error message that the commond
lapwdmcpara is not found. By comparison<BR>> > > with WIEN2k_01 package, we notice that<BR>> > > lapwdmcpara is indeed missing.<BR>> > > 2) We then soft-link lapwdmcpara to<BR>> > > lapwdmpara, as is in WIEN2k_01. Unfortunately,<BR>> > > we get another error message:<BR>> > > The READ statement on the file bccfe.weighup_1(2,3,etc)<BR>> > > cannot be completed because the end of the file<BR>> > > was reached. Checking the bccfe.weighup_1 file show that<BR>> > > it is indeed empty.<BR>> > > <BR>> > > Has anyone come across the same problem?<BR>> > > And how to solve this problem?<BR>> > > <BR>> > > Many thanks in advance.<BR>> > > <BR>> > > Best regards,<BR>> > > Guang-Yu Guo<BR>> > > <BR>> > > p.s.: The same problem happens in WIEN2k_04 package.<BR>> > > <BR>> > >
_______________________________________________<BR>> > > Wien mailing list<BR>> > > Wien@zeus.theochem.tuwien.ac.at<BR>> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<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>> > <BR>> <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>>
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