Thank you so much!
Unfortunately fs.x continues to crash with the errors
Error in routine fill_fs_grid (1):
cannot locate k point
in the .out file,
and
task # 15
from fill_fs_grid : error # 1
cannot locate k point
in the CRASH file.
I can see that in the .xml file the k points are written inside
the <band_structure> block.
Can you address me in understanding where fs.x expects to find the k points but it does not find them, please?
I also attach the bash script I submit, maybe I'm doing something wrong at this level...
A marginal question, in the .out file I see a Fermi energy ~ 7.2 eV but in the .xml file I see a Fermi energy of ~ 2.6e-1. If the latter is in Ry, corresponds to ~ 3.6 eV rather than 7.2 eV... is this however fine?
Thanks in advance for your support, Patrizio Paolo Giannozzi <p.gianno...@gmail.com> ha scritto:
On Tue, Dec 29, 2020 at 11:10 AM <patrizio.grazi...@cnr.it> wrote:&fermi outdir = './', prefix = 'Mg3Sb2', DeltaE = 3.0_dp, /use DeltaE = 3.0, or 3.0d0: 3.0_dp is not standard fortran and is not recognized in a namelist Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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task # 15
from fill_fs_grid : error # 1
cannot locate k point
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task # 16
from fill_fs_grid : error # 1
cannot locate k point
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
FS_calc.sh
Description: Bourne shell script
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