Fw: [Wien] problem in running lapwdm -so -up -p in WIEN2k_05

[Guang-Yu Guo]

Dear Prof. Blaha,

Thank you very much for your quick response this time.

I guess now that the root of my problem is that when I ran
expand_lapw, I did not get the lapwdmcpara link created automatically
for both WIEN2k_04 and WIEN2k_05. I wonder why?

I am sure that I did not issue a "save_lapw" before I ran lapwdm.

I did ran the same calculation using the series option and it was
ok. However, for large systems, parallel calculations are necessary.

I will try again once more from the very beginning.
Cheers,
Guang-Yu Guo

> I'm sorry, but I do not know what is wrong in your case.
> 
> I just ran one iteration of bccfe with so and in parallel and then lapwdm.
> 
> Are you sure you did not issue a "save_lapw" in between ? This would
> remove the weight files. 
> 
> I also have the lapwdmcpara link created automatically when running expand_lapw
> .... ????
> 
> Have you tried to rerun it ?
> Eventually omit the parallel option ?
> 
> > Dear Prof. Blaha,
> > We recently reported the following problem. However, nobody
> > seems to have responsed. Could you please kindly take a look
> > at it? And tell me how to solve the problem or provide suggestions
> > along which directions we should proceed to solve the problem.
> > Thank you very much in advance.
> > Best regards,
> > Guang-Yu Guo
> > ------------------------------------
> > Dr. G. Y. Guo
> > Professor Department of Physics
> > National Taiwan University 1 Sec. 4 Roosevelt Road
> > Taipei, Taiwan 106, R.O.C.
> > Tel. +886-2-33665180
> > Fax + 886-2-23639984
> > E-mail: gyguo at phys.ntu.edu.tw
> > --------------------------------------
> > ----- Original Message ----- From: "Guang-Yu Guo" <gyguo at phys.ntu.edu.tw>
> > To: <wien at zeus.theochem.tuwien.ac.at>
> > Cc: <gyguo at phys.ntu.edu.tw>
> > Sent: Monday, February 21, 2005 11:08 PM
> > Subject: [Wien] problem in running lapwdm -so -up -p in WIEN2k_05
> > 
> > 
> > > 
> > > Dear Dr. Blaha and WIEN2k users,
> > > 
> > > We recently switch from WIEN2k_01 to WIEN2k_05.
> > > However, we encounter problems when we tried
> > > to calculate the orbital magnetic moment
> > > by using LAPWDM in parallel. Specifically,
> > > 1) After a suscessful run of
> > > runsp_lapw -so -ec 0.0001 -p, we run
> > > x lapwdm -so -up -p in order to get the
> > > orbital magnetic moment. However, we get
> > > the error message that the commond lapwdmcpara is not found. By comparison
> > > with WIEN2k_01 package, we notice that
> > > lapwdmcpara is indeed missing.
> > > 2) We then soft-link lapwdmcpara to
> > > lapwdmpara, as is in WIEN2k_01. Unfortunately,
> > > we get another error message:
> > > The READ statement on the file bccfe.weighup_1(2,3,etc)
> > > cannot be completed because the end of the file
> > > was reached. Checking the bccfe.weighup_1 file show that
> > > it is indeed empty.
> > > 
> > > Has anyone come across the same problem?
> > > And how to solve this problem?
> > > 
> > > Many thanks in advance.
> > > 
> > > Best regards,
> > > Guang-Yu Guo
> > > 
> > > p.s.: The same problem happens in WIEN2k_04 package.
> > > 
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > 
> > 
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
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> > 
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> 
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