[Wien] (no subject)

[Peter Blaha]

The sequence must be:

  x lapw1 -band -c -p -up
  x lapw1 -band -c -p -dn
  x lapw2 -band -qtl -c -p -up
  ....

>> You need to run lapw1 up and dn, before you can calculate the qtls with lapw2.
> 
>    Thank you very much for your quick answer, but what you mean is my first step,
>  x lapw1 -band -c -p -up ? Shouldn't i add the flag -band while running lapw1?
> 
> 
> 
> 
>> You need to run lapw1 up and dn, before you can calculate the qtls with lapw2.
> 
> yxl at email.jlu.edu.cn schrieb:
>> Dear users,
>>     I want to calculate bandstructure with band character plotting with Version2007 wien2k, my steps are:
>>   x lapw1 -band -c -p -up
>>   x lapw2 -band -qtl -c -p -up
>>  vi case.insp
>>  x spaghetti -p -up
>> the following error appears:
>>   number of k-points read in case.vector=          53
>>          ERROR reading QTLs:
>>   band:         345  k-point:          54
>>   execution continued ....
>> SPAGH END
>> 0.441u 0.287s 0:00.73 98.6%	0+0k 0+0io 0pf+0w
>>
>> I also got the band structure, but without band character.
>> I checked there are no old .irrep files.
>> I wonder why.
>> Any suggestions will be appreciated.
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