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September 2013

DIPOLE and Joint DOS calculation

admin's picture
Submitted by admin on Thu, 09/26/2013 - 16:24

The latest version of code in the repository (172) now produces equal results for dosjnt.ftn and excite3-orig.f after correcting the smearing factor (it should be set to what ever is used in excite), the expression is:
FUNC=BACKW*VFAC*EXP(-((ERG+EDIFF)/0.01)**2)
with VFAC set to 1.
Also the dipole moment has been checked with what is calculated in jntdos.ftn DOS against apotnl.ftn
The electronic dipole moments are equal. However, the result given in the DIPOLE file (written in apotnl.ftn) has already taken nuclear contributions into account.