Thank you for your explanation and for the workaround you suggested.
Unfortunately it is still not working. I modified the relevant part of the input the following way just for the sake of a test:
nwpw
virtual 16
brillouin_zone
zone_name bctpath
kvector 0.00 0.00 0.00
kvector 0.05 0.05 0.05
kvector 0.10 0.10 0.10
end
zone_structure_name bctpath
end
task band structure
This resulted in a similar error message, though this one does not repeat itself endlessly, but causes the code to crash as you see:
Total BAND energy : -0.1905413631E+02
Self-Consistent Potential Generated
output psi filename:./perm/Tin.movecs
band structure calculation
== Optimizing Brillouin Zone Point: 1 ==
Brillioun Zone Points do not match!
NB = 14 not equal 1
pseudopotential is not correctly formatted---bad brillioun zone:
Sn.cpp
Generated formatted_filename: ./perm/Sn.cpp
random planewave guess, initial psi:
Tin.bmovecs
- spin, nalpha, nbeta: 1 24
0
input psi filename:./perm/Tin.bmovecs
Warning - Orthogonalization performed, spin,zone: 1 1
- error(before)= 0.301336E+01 ( 0.209866E+02)
- error(after)= 0.355271E-14 ( 0.240000E+02)
- 10 steepest descent iterations performed
0:Segmentation Violation error, status=: 11
(rank:0 hostname:comp263.private.dns.zone pid:1774):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/signaltrap.c:SigSegvHandler():310 cond:0
0: ARMCI aborting 11 (0xb).
The same happens when I calculate the DoS right after the energy calculation with a block like this:
nwpw
cg
virtual 16
dos-grid 3 3 3
end
task band dos
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