On Sep 6, 2012, at 6:06 , Jiseok Kim wrote:
> => I don't think I have a problem with 'cg' diagonalization.
maybe not, but it is usually slower than the default Davidson
diagonalization
P.
---
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udi
#x27; can fix the problem..
Thank you very much again.
If there is anything that I'm thinking wrong, please correct me.
Sincerely,
Jiseok Kim
>
>Message: 2
>Date: Wed, 5 Sep 2012 12:06:18 +0200
>From: Lorenzo Paulatto
>Subject: Re: [Pw_forum] vc-relax : total force does not c
On 5 September 2012 10:22, Jiseok Kim wrote:
> Yes. I checked the geometry before and after the 'relax' which looks ok ...
> The atomic distance between neighboring atoms about 12A along x-direction
> and about 24A along y-direction..
> The vacuum region along x-direction might not be large enoug
Dear, Dr. Kumar
Yes. I checked the geometry before and after the 'relax' which looks ok ...
The atomic distance between neighboring atoms about 12A along x-direction
and about 24A along y-direction..
The vacuum region along x-direction might not be large enough but I
believe it wouldn't be a probl
Dear QE users,
I'm having a difficulty on a geometry optimization using 'vc-relax'.
I searched forum threads and followed various suggestions but the 'Total
force' still does not converge..
(but the pressures seems to be converged)
The job steps I've taken as follows,
1. optimized k-point and ec
