After installation of xcrysden you must kill w2web
(ps -ef |grep w2web and kill the corresponding processes).
Then make sure your environment is ok (eventually logout/login)
and restart w2web.
PS: before starting w2web, the environment variable XCRYSDEN_TOPDIR
must be set.
Am 10.10.2014
Thank's for the report.
gfortran is much more picky than ifort, so non-standard programming gets
accepted with ifort, but not with gfortran.
A modified Tmaker.f program will be supplied in the next version, where the
corresponding read statements are replaced by something like:
On Thu, 2014-10-09 at 08:02 -0500, Laurence Marks wrote:
I am not sure what exactly you are trying to do. It looks like you
have some approximation to a Si doped amorphous TiO2 structure. The
BVS looks reasonable, so this may have come from some other code.
Yeah, the structure was produced by
I forgot that your case has no inversion symmetry -- you need to use x
RMTCheck -c. Please send me that output so I can make educated guesses.
If you are using -it then increasing nband and emax can help. The iterative
methods use an expansion in terms of the previous eigensolutions, both
Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500:
I forgot that your case has no inversion symmetry -- you need to use
x RMTCheck -c. Please send me that output so I can make educated
guesses.
x RMTCheck -c output attached.
If you are using -it then increasing nband and emax can help.
What RMT's?
On Fri, Oct 10, 2014 at 11:18 AM, Pavel Ondračka pavel.ondra...@email.cz
wrote:
Laurence Marks píše v Pá 10. 10. 2014 v 09:03 -0500:
I forgot that your case has no inversion symmetry -- you need to use
x RMTCheck -c. Please send me that output so I can make educated
guesses.
Laurence Marks píše v Pá 10. 10. 2014 v 11:23 -0500:
What RMT's?
This is still with the original RMTs, e.g. the ones which are produced
by setrmt new scheme.
O:1.57 Ti:1.74 Si:1.44
On Fri, Oct 10, 2014 at 11:18 AM, Pavel Ondračka
pavel.ondra...@email.cz wrote:
Laurence Marks píše v
Thanks.
I don't see anything obviously problematic. The only way I know to check
RMT values is to minimize the energy with a constant RKMAX*min(RMT) (Peter
might know a better one). My observation is that is approximately when the
last term on the right of the output, the step in the gradient, is
Laurence Marks píše v Pá 10. 10. 2014 v 11:59 -0500:
Thanks.
I don't see anything obviously problematic. The only way I know to
check RMT values is to minimize the energy with a constant
RKMAX*min(RMT) (Peter might know a better one). My observation is that
is approximately when the last
9 matches
Mail list logo
