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
Why are you using P1? You have made everything much slower and less
efficient.
Beyond this it is hard to guess.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
MURI4D.numis.northwestern.edu
On Thu, 2014-10-09 at 06:23 -0500, Laurence Marks wrote:
Why are you using P1? You have made everything much slower and less
efficient.
Beyond this it is hard to guess.
Well, P1 is what I get during the initialization with sgrup.
In the meantime I managed to get it running by removing -it
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.
One thing odd is the RMT for Si of 1.44 which may very well lead to
problems. This is actually
Addendum: I should not call it a bug in setrmt. That code does an
amazingly good job of estimating good RMTs to use. However, there are times
when other RMTs can be better.
___
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
Yes, clearly the problem is in the iterative diagonalization. It can be
that this is connected with the low lying Si 2s orbital.
Either run without -it
ortry -it -noHns
ortry to modify (?increase) Emax in the last line of case.in1 with -it
On 10/09/2014 02:01 PM, Pavel
12 matches
Mail list logo
