[Wien] band structure: spaghetti error
yxl@email.jlu.edu.cn
yxl at email.jlu.edu.cn
Sun Jul 29 03:00:26 CEST 2007
Dear Peter,
Yeah, I have followed the steps:
x lapw1 -band -c -up
x lapw1 -band -c -dn
x lapw2 -band -qtl -c -up
but when I run x spaghetti -up -c
the same error appears:
number of k-points read in case.vector= 23
ERROR reading QTLs:
band: 345 k-point: 24
execution continued ....
SPAGH END
0.207u 0.140s 0:01.50 22.6% 0+0k 0+0io 10pf+0w
>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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