The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello Jan, 

Sorry, this is not documented, but prtdos 3 only works in sequential mode: 
the routine partial_dos_fractions needs access to each and every 
wavefunction, and I have not added the calls to get the wfk when the 
kpoints are distributed. Sometimes it even crashes the code.

It shouldn't be hard to do, so if anyone wants to add the subroutine,
please don't hesitate (I have no time to develop secondary stuff now).
Parallelizing over kpoints should be possible, I haven't looked at that.

Once you have the wavefunctions, do a second sequential call with irdwfk
1, nstep 1 (or 0 should work - to be checked as well) and prtdos 3.

Xavier: in the meantime you could impose prtdos 2 if the run is 
parallel...

Matthieu

-- 
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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52