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For non self-consistent computations it is possible to set fixed occupations without specifying a tot_magnetization target (this is not allowed for self-consistent calculations). In this case the program was printing a wrong HOMO energy 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13029 c92efa57-630b-4861-b058-cf58834340f0
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pietrodelugas 2016-09-27 08:25:49 +00:00
parent e3c511cb60
commit 4f5bfdea3a
1 changed files with 3 additions and 3 deletions
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6
PW/src/pw_restart_new.f90
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@ -311,10 +311,10 @@ MODULE pw_restart_new
!
IF (TRIM(input_parameters_occupations) == 'fixed') THEN
occupations_are_fixed = .TRUE.
IF ( nspin == 1 ) THEN
h_band = NINT ( nelec/2.d0)
ELSE
IF ( noncolin ) THEN
h_band = NINT ( nelec )
ELSE
h_band = NINT ( nelec/2.d0 )
END IF
h_energy =MAXVAL (et(h_band, 1:nkstot))
ELSE