yes ,We got total forces at the end of scf files. in all four
NO !!!
You got partial forces, because the scf cycle stopped after the default
of 40 cycles and -fc 0.1 was not converged and thus it never switched
from partial to total forces (check your dayfile !)
PHONOPY is very clever an
Dear Dr. Gupta,
As said by Prof. Blaha, you need "total forces" after each :FGLXXX value
and not "partial forces".
As far as I remember, the "total forces" are written when we use the
"-fc" option in the run_lapw command, but I may be wrong (I used phonopy a
long time ago).
Are you using
Dear Blaha
yes ,We got total forces at the end of scf files. in all four
(1,2,3,4.scf) cases similar as is given below
TOTAL FORCE WITH RESPECT TO THE GLOBAL COORDINATE SYSTEM:
:FGL001: 1.ATOM 1.990164939-2.355025345
-65.852619662 partial forces
:FGL002: 2.ATOM
phonopy (and I) has asked you if at the end of the file 2.scf there are
lines (for all atoms) with
:FGL0xx .. total
where xx referes to atom-numbers.
Yes or no ?
On 06/14/2016 02:05 PM, GOUTAM KUMAR GUPTA wrote:
Dear Sir,
We are using the wurzite (structure) of ZnS.
I know that pho
Dear Luis,
I gave the command for fornce minimization
run -fc 0.1
thank you
On Tue, Jun 14, 2016 at 5:05 PM, Luis Ogando wrote:
> Dear Dr. Gupta,
>
>When you calculated the energy for each one of the supercells generated
> by phonopy, did you use the "-fc" option for force convergence in t
Dear Sir,
We are using the wurzite (structure) of ZnS.
I know that phonopy want primitive cell so i choose the P cell only.
Yes, we have mailed the infromation which the phonopy print after the last
command line
that is
mbeshst@IITJ_HPC ZnS]$ phonopy --wien2k -f 1.scf 2.scf 3.scf 4.scf
_
Dear Dr. Gupta,
When you calculated the energy for each one of the supercells generated
by phonopy, did you use the "-fc" option for force convergence in the
"run_lapw" command ?
All the best,
Luis
2016-06-14 5:38 GMT-03:00 GOUTAM KUMAR GUPTA :
> Dear sir
> I want to cal
Did you check what phonopy prints at the very end
> 2.scf does not contain necessary information.
> Plese check if there are "FGL" lines with
> "total forces" are required.
Nobody can guess what happened, without more details.
PS: Is this cubic (zinkblende) or wurzite (hexagonal) ZnS ???
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