[Wien] Minor bug in sumpara_vresp, Wien2k 19.1

Laurence Marks laurence.marks at gmail.com
Fri Nov 15 17:05:41 CET 2019


In x_lapw for sumpara_vresp unit 8 is not defined, which leads to SCFFN in
dmatSCF.f being undefined for some compilation options (and might crash in
others). Either:

a) edit x_lapw to include unit 8, e.g.
 8,'$file.scfdm_vresp$updn',    'unknown','formatted',0

b) edit sumpara.f to have
      dmatFN10 = "This_file_should_be_empty"
      dmatFN11 = "This_file_should_be_empty"
      dmatFN12 = "This_file_should_be_empty"
      scfdmatFN= "This_too_should_be_empty"

c) Do b), and also edit dmatSCF.f so it does not do anything for an empty
file (probably safe).

-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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