[Wien] parallel wien2k

[Ricardo Faccio]

Hi Zhiyong
What is your test case? remember that forces are printed if you have atoms
located in general positions. For example, Fe in the bcc space group, will
not print forces, since all atoms have the same symmetric environment.
Regards
Ricardo

-- 
  -------------------------------------------------------------------------
-----   Dr. Ricardo Faccio

  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: 598 2 9241860 Int. 109
             598 2 9290705
  Fax:    598 2 9241906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm

> Dear All,
>
>
>
> I am trying to test wien2k in parallel mode and I got into some problem. I
> am using
>
>
>
> run_lapw -p -i 40 -fc 0.001 -I
>
>
>
> If I use a number of 0.001 for the option fc above, I got the following
> error:
>
>
>
> Force-convergence not possible. Forces not present.
>
>
>
> If I do not use a number for the -fc option, but use "run_lapw -p -i 40
> -fc
> -I" instead
>
>
>
> Then lapw0 finishes without a problem but the program doesn't branch to
> lapw1. An error message is generated when doing the test
>
>
>
> "if ($fcut == "0") goto lapw1
>
>
>
> I was able to do "run_lapw -p -i 40 -I", without the "-fc" option at all
> and
> was able to finish "lapw0 -p" and then start "lapw1 -p" but got into the
> following error:
>
>
>
> error: command   /home/zzhang/wien2k/lapw1para lapw1.def   failed
>
>
>
> Does anybody have similar problems and know how to fix this?
>
>
>
> It does the following:
>
>
>
> running LAPW1 in parallel mode (using .machines)
>
>
>
> and the .machines file is as follows:
>
>
>
> #
>
> lapw0:nx1  nx1  nx62  nx62
>
> lapw1:nx1  nx1  nx62  nx62
>
> lapw2:nx1  nx1  nx62  nx62
>
> 1:nx1
>
> 1:nx1
>
> 1:nx62
>
> 1:nx62
>
> granularity:1
>
> extrafine:1
>
>
>
> Thanks,
>
> Zhiyong
>
>
>
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