[Pw_forum] time-reversal symmetry broken

Dmitry Korotin dkorotin at gmail.com
Thu Nov 22 05:53:38 CET 2007


Dear Timo,
I had  the same problem with ESPRESSO. And I solved with the following
hack (file kpoint_grid.f90 from PW directory is attached).
You should add only three new strings to original file (marked with "!
*** MODIFICATION").
Please note, that my file is from ESPRESSO 3.0 code (not the latest).
And you forced to use smearing technique.

Best regards,
Dmitry Korotin
PhD student,
Institute of Metal Physics,
Ural branch of RAS,
Russia


P.S.: Yes, I know that use of "goto" constructions is bad :)
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