[Pw_forum] Error in using bands_FS.x to get Fermi surface,

[GAO Zhe]

I checked the code of bands_FS.f90, and found like this:
        open(12,file='input_FS')

        read(12,*) n_start, n_last
        read(12,*) E_fermi
        read(12,*) sysname
        read(12,*) na,nb, nc
        read(12,*) x(1),x(2),x(3)
        read(12,*) y(1),y(2),y(3)
        read(12,*) z(1),z(2),z(3)
So I am just wondering whether it can work well, if you change your input file name as "input_FS", and run only by the command bands_FS.x < CWrium.fs.in > CWrium.fs.out, where CWrium.fs.in is a nscf calculation input file with the K_Points obtained by kvec_FS.x.
The more ditailed process is in example 08.

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 

At 2012-03-02 11:08:12,"Chan-Woo Lee" <cwandtj at gmail.com> wrote:


Dear QE developers and users,

 

I am trying to get Fermi surface using kvecs_FS.x and bands_FS.x. I have followed example08 and have succeeded to get K-points using kvecs_FS.x. However, I got following error message when I execute bands_FS.x:

 

At line 230 of file bands_FS.f90

Fortran runtime error: Bad real number in item 13 of list input

 

Line 230 of bands_FS.f90 is about reading spin-up energies…. But I have no idea why the code is not working. FYI, I added my input files for kvecs_FS.x and bands_FS.x:

 

kvecs_FS.in:

 

0.317093  0.00  0.00

0.00  0.317093  0.00

0.00  0.00  0.317093

12  12  12

CWrium

 

input_FS.in:

 

10 14

22.8158

CWrium

12 12 12

0.317093  0.00  0.00

0.00  0.317093  0.00

0.00  0.00  0.317093

 

Here, 10 14 are min. and max. band no. (no. of bands for my SCF calc. is 20), and 22.8158 is Fermi energy.

 

Again, your help will truly be appreciated. I cc’ed Dr. Eyvaz Isaev who is the author of the two codes.

 

Sincerely,

 

Chan-Woo

 

 

-------
Chan-Woo Lee, Ph.D.

Postdoctoral Research Associate

 

Department of Chemistry
University of Pennsylvania
231 South 34th Street
Philadelphia, PA 19104-6323
Phone: 1-215-898-3564 (Office)



 
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