<DIV>
<DIV>
<DIV>Looking into the expand_lapw script shows that the only way can cause such a problem may be found in the following condition:</DIV>
<DIV>....</DIV>
<DIV>foreach i (lapw1 lapw2 optic lapwdm)<BR> if (-e ${i}cpara} ) rm ${i}cpara<BR> ln -s ${i}para ${i}cpara<BR>end</DIV>
<DIV>...</DIV>
<DIV>and I cannot figure out how it can depend on the type of machines, e.g. IBM P690.</DIV>
<DIV> </DIV>
<DIV>However, since you had also such a problem with WIEN2k_04, I suggest to get contact with your administrator as I would not believe it originates from expand_lapw.</DIV>
<DIV>Your,</DIV>
<DIV>Saeid.<BR><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">On Fri, 25 Feb 2005, Peter Blaha wrote:<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>I have just restarted from the scratch on two kinds of machines,<BR>namely, IBM P690 which I have been using, and Redhat Linux PC.<BR>I find that soft links of lapw1cpara, lapw2cpara and lapwdmcpara<BR>are not created automatically on IBM P690 while they are on<BR>Linux PC. There is an error message when running expand_lapw<BR>on IBM P690 which is "PWD: Underfined variable."<BR>Can you figure out the problem on IBM P690?<BR>Many thanks.<BR>G!
uang-Yu
Guo<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>&!
gt; >
> 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<B!
R>>
> > 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>> 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></BLOCKQUOTE></DIV></DIV><p>
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