The ABINIT Users Mailing List ( CLOSED )

[James Raynolds <JRaynolds@uamail.albany.edu>]

Dominik,

        Make sure the band stuctures look similar first.  FLAPW can be
tricky sometimes to get everything right.

Jim Raynolds

-----Original Message-----
From: Dominik Legut [mailto:legut@IPM.Cz]
Sent: Thursday, June 12, 2003 9:27 AM
To: forum@abinit.org
Subject: [abinit-forum] DOS and parameters


Dear Abinit users,

I have a general question concerning DOS.

I have converged the total energy in my calculation  to the precision
of 3E-06 Ha per atom with respect to the number of k-points (40), cutoff
(30 Ha) and tsmear parameter (0.05).

If I would like to get precise DOS, how much do I need to change
the parameters mentioned above ?

I plotted the DOS (with parameters indicated above) and compared it to the
FLAPW
calculation; I found considerable discrepancies between those two.

I also increased the number of KP to be the same in both calculations
(ABINIT and FLAPW cases) and compared both DOSs again, but they do not
change too much (almost not at all) - there are still large differences
between the FLAPW and ABINIT results.

Can anyone comment on this?
Thank you in advance.

Dominik Legut.


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 Dominik Legut                               tel.+420/5/32290461
 Institute of Physics of Materials           fax.+420/5/41218657
 Academy of Sciences of the Czech Republic   email: legut@ipm.cz
 Zizkova 22, Brno
 CZ-616 62
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