[Wien] Reg: Error in spin orbit calculation

[Gavin Abo]

Some additional comments.

You told us that you are using Wien2k 11, and the update list 
[http://www.wien2k.at/reg_user/updates/] mentions that the initso_lapw 
and make_inso_lapw scripts were completely rewritten in Wien2k 12.1 to 
fix severe bugs that are in the 11 version.

P.S. I also use changes to these script files in Wien2k 12.1, which are 
described at the links below:

http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018527.html
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-March/018478.html

On 4/21/2013 12:19 PM, Peter Blaha wrote:
> Your case.inso file is wrong.
>
>> WFFIL
>> 4  0  0                 llmax,ipr,kpot
>> -10  1.5                Emin, Emax
>>      0 0 1                           h,k,l (direction of magnetization)
>>   41                       number of atoms with RLO
>> 1 -1.60 0.002 CONT             atom-number, E-param for RLO
>> 1 -1.60 0.002 CONT             atom-number, E-param for RLO
>
> An atom must not occur twice !!!!
>
>> 3 -5.31 0.001 STOP atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 0  2 5 6 7 8 9                     number of atoms without SO, 
>> atomnumbers
>>
>> system is having only 9 elements but case.inso showing 41 elements. 
>> When i did run_lapw -so  by using this case.inso I am getting error
>>
>>   LAPW0 END
>>   LAPW1 END
>> forrtl: severe (24): end-of-file during read, unit 5, file file 
>> /home/...case/case.inso
>> Image              PC                Routine Line        Source
>> lapwso             00000000004E6F1D  Unknown Unknown  Unknown
>> lapwso             00000000004E5A25  Unknown Unknown  Unknown
>> lapwso             000000000048C7A0  Unknown Unknown  Unknown
>> lapwso             00000000004501AA  Unknown Unknown  Unknown
>> lapwso             000000000044F9A0  Unknown Unknown  Unknown
>> lapwso             000000000046D90C  Unknown Unknown  Unknown
>> lapwso             000000000041E789  init_ 76  init.f
>> lapwso             00000000004245F7  MAIN__ 117  lapwso.f
>> lapwso             0000000000404B9C  Unknown Unknown  Unknown
>> libc.so.6          00002B538AA7776D  Unknown Unknown  Unknown
>> lapwso             0000000000404A99  Unknown Unknown  Unknown
>>
>>   I have checked in the mailing list and observed similar kind of 
>> error (link: 
>> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-March/016513.html) 
>> and found that it
>> may be due to a bug of the new initso_lapw script.
>>
>> I manually changed the case.inso file as given below  then i did 
>> run_lapw -so it is working fine, but i do not know whether i can edit 
>> case.inso or not?. If this is not
>> correct procedure, how can i remove the error??
>>
>> WFFIL
>> 4  0  0                 llmax,ipr,kpot
>> -10  1.5                Emin, Emax
>>      0 0 1                           h,k,l (direction of magnetization)
>>   9                       number of atoms with RLO
>> 1 -1.60 0.002 CONT             atom-number, E-param for RLO
>> 1 -1.60 0.002 CONT             atom-number, E-param for RLO
>> 3 -5.31 0.001 STOP             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 4 0.30 0.000 CONT             atom-number, E-param for RLO
>> 0  0 0 0 0 0 0                     number of atoms without SO, 
>> atomnumbers
>>
>> Please help me regarding this.
>>
>>   Thanking you
>>
>> Regards
>> G.shwetha
>>