density files

GW, Bethe-Salpeter …

Moderators: maryam.azizi, bruneval

Locked
kaswat
Posts: 3
Joined: Mon Jul 19, 2010 6:19 am

density files

Post by kaswat » Mon Jul 19, 2010 8:59 am

Dear Abiniter,

I try to calculating more precise in2O3 Energy gap with GW approximation. My calculation was stopping at current position for long time [more than 5 days]. Could you tell me, what wrong with my calculation and how to solve this.

The input and uncompleted log files are attached. This is my last STATUS reported. >>

Status file, with repetition rate 49, status number 687

Level abinit : call driver
Level driver : call gstateimg
jdtset = 2
Level gstateimg : enter
Level gstate : call scfcv
Level scfcv : call vtorho
istep = 1
Level vtorho(tf) : call vtowfk
isppol = 1
ikpt = 1
Level vtowfk : call pw_orthon
inonsc = 20


in2o3_gw.in
in2o3_gw.in
(2.61 KiB) Downloaded 424 times

log.out
log
(104.33 KiB) Downloaded 286 times

bruneval
Posts: 40
Joined: Mon Aug 17, 2009 11:38 am

Re: density files

Post by bruneval » Mon Jul 19, 2010 12:31 pm

Hi,

I strongly advise you to turn to "kssform 3" that does not perform a full diago of the KS hamiltonian but rather saves the iterative solution of the previous calculation.
Good luck.

Fabien

Locked