[Pw_forum] Fermi-surface plot

[Y. L. Li]

Dear all users,

Now I am using espresso 5.0.1 version to calculate fermi-surface. Fro new version since 4.3.2, I noticed that for nscf calculation, we need set parameter 'verbosity'  to print band calculation in output file.

Number of k-points >= 100: set verbosity='high' to print the bands.

However, using this parameter in nscf calculation, we should find that 'occupation numbers' are also printed after each k point's band energy as is presented  as follows.

          k = 0.1567 0.3616 0.1360     band energies (ev):

   -26.8473 -26.7980  -8.8990  -8.3637  -7.7398  -7.5749  -6.9408  -6.8439
    -3.7759  -1.2543   3.4960   6.0020   7.4812   8.7768   9.3263  10.1117
    11.8553  13.9393  14.4673  15.5642  17.0219  18.5391  18.8753  19.0513
    19.5442  20.1756  20.3764  20.5600  20.8656  21.0598  21.7676  23.1400
    23.5388  24.9791  25.3475  26.1118

     occupation numbers
     0.0002   0.0002   0.0002   0.0002   0.0002   0.0002   0.0002   0.0002
     0.0002   0.0002   0.0002   0.0002   0.0002   0.0002   0.0002   0.0002
     0.0002   0.0002   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000
     0.0000   0.0000   0.0000   0.0000

This will lead to bands_FS.x program lose its efficacy (format reason since bands_FS.f90 program is written three years ago, I think) to generate 'bxsf' file for followed Xcrysden ploting. 

Now I want to know if there is a way to only print k point's band energy in nscf file? For old QE version,  I remember that we need not set parameter 'verbosity' in nscf calculation even if number of k-points is larger than 100. 

Best wishes,

Yanling

Institute of solid states, CAS, China   

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