Dear Elliot,
i would say that electron_maxstep = 1000000 is not a great idea....
if the scf does not converge in 50-100 iterations there is something
weird in the electronic configuration and it might go on forever....
better stop and try to understand what it's going on.
smearing ='fermi-dirac' (why FD ? usually one choose MV or MP)
degauss =0.003 this is a very small degauss that will require a
lot of k-points to converge. A larger degauss should improve scf stability
nbnd=24 is a bit tight for 4 Ni ferromagnetic atoms. i would allow a
little margin like 30 or so
etot_conv_thr = 1.0D-7, forc_conv_thr = 1.0D-6, are unrealistically
small... especially forc_conv_thr. starts with the default and then
change from that.
stefano
On 10/22/2014 04:04 PM, Elliot Menkah wrote:
Hi Everyone,
I'm trying to determine a lattice parameter in a study and I'm running a
vc-relax calculation.
It's just a 4-atom bulk ferromagnetic nickel system yet my calculation
has been running for over 5hrs already on a 16 core resource.
It's presently on ' iteration #*** '
Is there anything wrong with the setup of the job?
Shouldn’t the job have completed by now?
Could you please peruse and vet my input file for any possibles reasons
why it's so if it shouldn’t be?
What could be affecting the convergence?
Thank you
Kind Regards,
Elliot
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