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<div>Dear all users,
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<BR>
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.
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<BR>
Number of k-points >= 100: set verbosity='high' to print the bands.
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<BR>
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.
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k = 0.1567 0.3616 0.1360 band energies (ev):
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<BR>
-26.8473 -26.7980 -8.8990 -8.3637 -7.7398 -7.5749 -6.9408 -6.8439
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-3.7759 -1.2543 3.4960 6.0020 7.4812 8.7768 9.3263 10.1117
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11.8553 13.9393 14.4673 15.5642 17.0219 18.5391 18.8753 19.0513
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19.5442 20.1756 20.3764 20.5600 20.8656 21.0598 21.7676 23.1400
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23.5388 24.9791 25.3475 26.1118
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<BR>
occupation numbers
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0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002
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0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002
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0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000
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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.
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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.
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<BR>
Best wishes,
<BR>
<BR>
Yanling
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<BR>
Institute of solid states, CAS, China </div>
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