[CPMD-list] WANNIER_DOS

[Axel Kohlmeyer]

>>> "AA" == A Alaka <A.Alaka> writes:

hi,

AA> Does anyone know how to get the WANNIER_DOS file for a ceratin system? 
AA> Im guessing via a PROPERTIES calculation but the manual offers no 

if the manual has no answers, you have to look into the source code
(that is so nice about having the source):

grepping for WANNIER_DOS reveals, that this file is written in wc_dos.F
in the subroutine WC_DOS. WC_DOS now is called from mdmain.F, mdshop.F, and
mm_mdmain.F, so it is obvious that you have to start a molecular
dynamics run to get this file. if you want it from a static calculation,
run an MD with MAXSTEP 1 and TIMESTEP 0.0001. upon closer inspection
of mdmain.F on sees that calling WC_DOS is conntected to TWANN being set
to true. TWANN now is set in control.F and after sorting out the 
if-elseif-else jungle one sees, that the required keyword is:
DIPOLE DYNAMICS WANNIER.

AA> information on this. Another thing is the LDOS keyword (for calculating 
AA> the layer projected DOS). Its in the manual but again no explanation. 
AA> I've tried several input options with the keyword but none seem to work. 
AA> Perhaps it isn't implemented yet?

using the same strategy one finds, that LDOS requires a properties 
calculation following a diagonalization (you have to keep the 
diagonalization keyword for the properties run. 
this was a bit more tricky to locate...)

please keep in mind, that i have not used these files before, so
you have to check yourself, whether the contents of the files are
correct. this is just, what i could find out by looking at and 
through the cpmd sourcecode for a few minutes.

regards,
        axel kohlmeyer.

p.s.: please consider submitting some text for the cpmd manual
once you have verified, that this works correctly.

AA> Thanks in advance.

AA> _______________________________________________
AA> CPMD-list mailing list
AA> CPMD-list at cpmd.org
AA> http://cpmd.org/mailman/listinfo/cpmd-list



--

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Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.