Dear wien2wannier developer
I am a novice wien2k user. I am running wien2k version 14.2 compiled with
intel compilers on machine with Centos operating system. I am trying to use
wien2wannier interface to get MLWF. I have been struggling with a strange
bug. I know this bug has been floating around
This is the problem:
the name of the directory (and poscar file) is BN-h which
contains "-", and dftd3 thinks that there is an option after this "-".
At the moment the solution is to rename your directory and
files (BN_h or BNh). I will see if there is a way to allow
directory name with "-".
On
The output is the same as giving dftd3 no input:
[user@computerName BN-h]$ dftd3 BN-h.poscar -pbc -func pbe -zero
dftd3 [-options]
options:
-func
-grad
-anal (pair analysis)
file with atom numbers
is read for a fragement based
analysis (one fragment per line,
atom r
Not much for the moment. What is the output when
dftd3 case.poscar -pbc -func pbe -zero
is executed (without x) by replacing case.poscar by the one in your
directory?
On Tuesday 2016-06-14 23:27, Tristan de Boer wrote:
Date: Tue, 14 Jun 2016 23:27:14
From: Tristan de Boer
Reply-To: A Mailin
Hi,
I get:
$ which dftd3
~/wien2k14us-tmod/wien14us/bin/dftd3
$ x dftd3
0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
The dftd3 is one for which I've uncommented the three .EDISP lines.
'.EDSIP' does exist, but is an empty file in my case folder.
I hope that helps.
Hi,
By executing these commands
which dftd3
x dftd3
in the directory of your calculation, what is the
output on the screen of the terminal?
On Tuesday 2016-06-14 20:37, Tristan de Boer wrote:
Date: Tue, 14 Jun 2016 20:37:01
From: Tristan de Boer
Reply-To: A Mailing list for WIEN2k users
T
Hi F. Tran, Gavin Abo,
Thanks for the replies. I've tried both of your suggestions, with mixed
results. Uncommenting the three lines in three lines in dftd3.f and
recompiling changes the binary, but not the issue. Adding the below
line to x_lapw allowed me to progress beyond lapw1 but didn't
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 ???
Dear sir
I want to calculate the phonon spectrum of ZnS using the phonopy 1.10.0.
so in this order, i followed these steps:
mkstruct
init_lapw
phonopy --wien2k -c ZnS.struct -d --dim="2 2 2"
so it generate the four files
ZnS.structS-001
ZnS.structS-002
ZnS.structS-003
ZnS.structS-004
after this p
Resp sir
Thanks for the reply.
Regards
Azam
On 10 Jun 2016 04:10, "Peter Blaha" wrote:
> No, not in xspec.
>
> Telnes has some mode to consider also non-dipole transitions.
>
> Am 09.06.2016 um 09:50 schrieb sikander Azam:
>
>> Dear All
>> In XAS calculations, do we include the electric quadrupol
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