error using ypp -s b

[waynebeibei]

Dear all

After GW calculations, I want to use 'ypp -s b' for the bands interpolation. But no more output in o.bands-sp1 file.
Ypp always stop with the error like 'forrtl: info (58): format syntax error at or near ***,a,t***,a)E?'
Attached are the related files. I have tried the versions of 3.30 and 3.40 and the error still exist.

[Daniele Varsano]

Dear waynebeibei,
it is difficult to say what is happening there. We should reproduce your error in order to understand.
For that we need your input files.
In the meanwhile let me ask you: what is the outcome if you add this line here? recompile ypp and retry:

in
/ypp/ electrons_bands.F

Code: Select all

102    !
---> write(*,*) USER_K%nibz
103    call msg("s",'Number of K-points in the circuit :',USER_K%nibz)
104    !

Best,

Daniele

[waynebeibei]

Dear Dr. Daniele Varsano

Pls find the attached files including input files and some outputs.

Note that the parameters are coarse for testing.

Thanks for your kindness...

[Daniele Varsano]

Dear Wayne,
the problem you are facing is due to the fact you are asking for a lot of bands, and there is a problem in the format of the output file.
You can either reduce the number of bands (up to 25) or change the code in this way:
in

/src/modules/mod_stderr.F

Code: Select all

 32  integer :: g_format_length
 33  integer :: of_tabs(30)  <---change this value to 40 or more
 34  !
 35  interface
 36    !

After modifying the source and recompiling, it should work.
Anyway, the output files with all these bands will be quite messy, I suggest you to divide your bands in different files.

Best,

Daniele