The ABINIT Users Mailing List ( CLOSED )

[sanix@operamail.com]

Hello,

   I use ABINIT 4.3 on Itanium platform and I want to restart a
previous single-point SCF calculation. I have WFK and DEN files from
the previous run. I use "irdwfk 1" option to read the wavefunction.
The only problem is that I use "occopt 4" with a "tsmear 0.01". How
can I use old occ numbers from the previous run, and yet use the
smearing of occupation values for the new run ?

I made a run with "occopt 4" and "tsmear 0.01" and ABINIT gives me a
bunch of these warnings:

   hdr_check: WARNING -
    band,k      1006, input occ=  2.0000000E+00 disk occ=  2.0000011E+00

as the occupation numbers in the WFK header do not correspond to
initial occupations, and the total energy is totally wrong (I guess
because the Fermi energy is wrong in the first place).

Thank you in advance,

Alexander Tkatchenko
UAM-Iztapalapa
Mexico