Fermi surface .cube

Post here questions linked with issue while running the EPW code

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lewconway
Posts: 1
Joined: Wed Aug 10, 2022 5:00 pm
Affiliation: University of Cambridge

Fermi surface .cube

Post by lewconway »

Hello,

I noticed that when I run epw.x with fermi_plot = .true., it will print out .cube files and a fs.bxsf file.

When I run epw.x again, these files are overwritten with (apparent) nonsense. Is this expected behaviour as it is not recomputing something on the restart?

I notice if I delete restart.fmt and run epw again, it will print out correct Fermi surface files.

Best,

Lewis

Code: Select all

Lewiss-MacBook-Pro:tmp lewis$ head MgB2.fs_1.cube.nonsense
 Cube file created from EPW calculation
 Fermi level (eV) =   7.487899
    1    0.000000    0.000000    0.000000
   40    0.025000    0.014434    0.000000
   40    0.000000    0.028868    0.000000
   40    0.000000    0.000000    0.021890
    1    1.000000    0.000000    0.000000    0.000000
    0.370783   -0.614226   -1.731430   -3.376291    0.432650   -0.817909
   -3.640031   -4.257893   -0.110105   -2.007275   -3.555243   -0.261160
   -1.972753   -2.016106   -2.800160   -2.483442   -4.420664   -2.581755
Lewiss-MacBook-Pro:tmp lewis$ head MgB2.fs_1.cube
 Cube file created from EPW calculation
 Fermi level (eV) =   7.487899
    1    0.000000    0.000000    0.000000
   40    0.025000    0.014434    0.000000
   40    0.000000    0.028868    0.000000
   40    0.000000    0.000000    0.021890
    1    1.000000    0.000000    0.000000    0.000000
    0.370783    0.372934    0.379312    0.389698    0.403752    0.421051
    0.441124    0.463484    0.487650    0.513156    0.539539    0.566320
    0.592981    0.618948    0.643575    0.666162    0.685974    0.702296

hpaudya1
Posts: 155
Joined: Tue Mar 21, 2017 7:11 pm
Affiliation:

Re: Fermi surface .cube

Post by hpaudya1 »

Hi Lewis,

Thank you for letting us know. Yes, you are right, there is something wrong going on during the restart. I will fix this as soon as possible.

Best,
Hari

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