[Wien] error in FSM calculation

[Antoine Villesuzanne]

Please check too uplapw2.error, case.output2up and case.scf2up files, if anything wrong is reported there.

Antoine Villesuzanne
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
USA
Tel (+1) 919-515-8919
  ----- Original Message ----- 
  From: saeid jalali 
  To: wien at zeus.theochem.tuwien.ac.at 
  Sent: Thursday, February 03, 2005 5:07 PM
  Subject: Re: [Wien] error in FSM calculation


  Would you answering the following question help us to think better?
  Why does one expect to be well converged the program for any imposed fixed spin moments?


  Your,
  Saeid Jalali.
  PS: Does it stop at first cycle or higher cycles?


  "Sergio L. Palacios Diaz" <sergio at pinon.ccu.uniovi.es> wrote:
    Hi Wien2k community !!

    I am running a FSM calculation for Fe50Cu50. The lattice parameters are
    a=b=2.4324473, c=3.44 (angstroms) and the space group is P4/mmm.
    When I perform the FSM calculation from m=0.1 to m=4.0 with a step of
    0.1 the calculation stops for the m=0.1 value. However I get results for
    all the other values of the magnetic moment.
    Also, if I employ different values of the lattice parameters, sometimes
    the calculation stops at different values of the magnetic moment. For
    example, for c=3.43 angstroms (with proper changes in a=b), the FSM only
    gets values from m=0.1 to m=0.9 and if c=3.45 angstroms is used then the
    calculation runs well from m=0.1 to m=3.5.
    The error message is always the same, i.e.

    start (Wed Feb 2 00:32:58 CET 2005) with lapw0 (200/20 to go)
    > lapw0 (00:32:58) 4.670u 0.010s 0:09.73 48.0% 0+0k 0+! 0io 264pf+0w
    > lapw1 -up (00:33:08) 13.560u 0.810s 0:29.85 48.1% 0+0k 0+0io 313pf+0w
    > lapw2 -up (00:33:38) 8.990u 0.140s 0:19.18 47.6% 0+0k 0+0io 284pf+0w

    > stop error


    This really puzzles me. Can anyone help me to fix this problem ?

    Best regards.
    -- 
    Dr. Sergio L. Palacios
    Profesor Titular de Física Aplicada
    Dpto. de Física--Facultad de Ciencias
    Universidad dde Oviedo
    C/ Calvo Sotelo s/n
    Oviedo 33007
    Spain
    Phone: +34 98 5 10 28 48
    Fax: +34 98 5 10 33 24
    e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es

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