[Wien] Subscript out of range warning

[Yurko Natanzon]

Dear Prof. Blaha,
Thank you for your explanation. The problem was that the forces were
too large. I performed the force minimization with min_lapw and the
warning disappeared.

regards,
Yurko

2008/8/11 Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> atest   is used in  run_lapw to find out whether a certain atom has
> forces or not.
>
> It might point to another incompatibility of Linux/csh/tcsh versions,
> which I cannot test.
>
> If you are somehow familiar with Linux, you may edit   $WIENROOT/run_lapw
> search for  "atest":
>     set atest=`head -$itest $file.inM |tail -1`
>     set itest=`echo " $atest[1] + $atest[2] + $atest[3]"|bc`
>
> and print some variables (echo $itest       before the two lines and
> echo $atest        after the first line)
>
> This may give a hint to solve the problem.
>
>
>
> Yurko Natanzon schrieb:
>> Dear wien2k users,
>> I'm running scf calculation of TiO2 (rutile) with GGA-PBE functional
>> and other parameters as in the example section of the User manual.
>> After each lapw0 cykle I get a warning:
>>
>> atest: Subscript out of range
>>
>> However, the calculation continues and finishes normally, and no
>> .error files are created. This warning appears twice after succecfull
>> LAPW0 end in each SCF cycle.
>>
>> Could you explain the meaning of this warning and what can be done to
>> avoid it? Seems that nobody have posted such question before, the
>> maillist search gave no results.
>>
>>
>
> --
> -----------------------------------------
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -----------------------------------------
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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