[Wien] problems with orb calculations

[Hong Jiang]

Hi Hua,
Thank you very much for your response.  But actually I am not doing 
complex calculations.
The strange thing is that it is OK for the first SCF iteration. Does 
that mean anything?
Thanks!
  -Hong


Hua Wu wrote:
> Did you run complex calculations? If so, you need to 
> set case.indmc. -- H. Wu
>
> On Thursday 24 May 2007 16:01, Hong Jiang wrote:
>   
>> Dear All,
>> I am just learning how to do orb calculations using wien2k,
>> and have come across the following problem when I tried to run
>> a spin-polarized calculation:
>> After one SCF iteration, the program stops at
>>          x -up orb
>> with the following I/O error,
>>
>> in cycle 2    ETEST: 0   CTEST: 0
>>  LAPW0 END
>> forrtl: severe (59): list-directed I/O syntax error, unit 10,
>> file /home/jiang/run/GdN/orb/GdN.dmatup
>>
>> Does anybody know what is going wrong?    runsp_lapw without
>> -orb runs well without any problem. The following are my
>> case.inorb and case.indm files
>>
>> case.inorb
>>   1  1  0                     nmod, natorb, ipr
>> PRATT  1.0                    BROYD/PRATT, mixing
>>   1 2 2 3                         iatom nlorb, lorb
>>   0                              nsic 0..AMF, 1..SIC, 2..HFM
>>    0.250  0.000        U J (Ry)   Note: we recommend to use
>> U_eff = U-J and J=0
>>    0.588  0.090        U J
>>
>> case.indm
>> -9.                      Emin cutoff energy
>>  1                       number of atoms for which density
>> matrix is calculated
>>  1  2  2  3      index of 1st atom, number of L's, L1
>>  0 0            r-index, (l,s)index
>>
>> Thank you very much!
>>    Hong
>>
>>
>>
>>
>>
>>
>>
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>>     
>
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