[Wien] SELECT - Error in LAPW0

[Yurko Natanzon]

Dear Oleg,

The most simple and painless way of getting rid of this (very common)
error is to use "runsp_lapw -in1new 1 -other_switches". But if you get
this error already in the first cycle, then try reading the faq
http://www.wien2k.at/reg_user/faq/scf.html
or search the list archives. most probably you have to either reduce
mixing in case.inm and/or change the default values in case.in1

regards,
Yurko

2008/10/17 Oleg Artamonov <arto at mail.nnz.ru>:
> Dear Wein2k users,
>
> May I ask to help me.
> I performed SCF-cycle for W bcc (runsp_lapw -orb -so) with next case.in0
> *******
> TOT   13    (5...CA-LDA, 13...PBE-GGA, 11...WC-GGA)
> NR2V      IFFT      (R2V)
>   24  24  24    2.00    min IFFT-parameters, enhancement factor
> *******
> and case.inso
> *******
>
> WFFIL
>  3  0  0                      llmax,ipr,kpot
>  -10.0000   9.50000           emin,emax (output energy window)
>    0.  0.  1.                 direction of magnetization (lattice vectors)
>  1                           number of atoms for which RLO is added
>  1    -2.69      0.01       atom number,e-lo,de (case.in1), repeat NX times
>  0 0 0 0 0                    number of atoms for which SO is switch off;
> atoms
>
> ******
>
> When I changed the direction of magnetization on 0. 1. 1. in case.inso,
>
> I get the error massage
>
> LAPW0 END
> SELECT - Error
> and the next error message:
>   'SELECT' - no energy limits found for L= 0
>   'SELECT' - E-bottom -200.00000   E-top -200.00000
>
> in file "uplapw1.error".
>
> Thank you in advance,
>
>                                     Oleg Atamonov.
>
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>
>



-- 
Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon
PhD Student
Henryk Niewodniczan`ski Institute of Nuclear Physics
Polish Academy of Sciences
ul. Radzikowskiego 152,
31-342 Krako`w, Poland
Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com