[Wien] small errors in tetra.f
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Sep 24 10:40:10 CEST 2014
I've found 3 problems in tetra.f, which are fixed in the attached file.
a) When you have only 1 k-point, tetra switches correctly to
Gauss-broadening, but used a broadening parameter from case.in3 (3rd
line) without checking if it is non-zero. Zero broadening leads to NaNs
in the DOS.
b) The array TEXT should be allocated with (0:...)
c) format 1030 changed for correct headers in the dos files.
Regards
--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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