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

[Peter Blaha]

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
> > 
> 
> _______________________________________________
> Wien mailing list
> 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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