Dear Prof. P. Blaha and Prof. Laurence Marks
Thank you very much for your response
Le ven. 2 juin 2023 à 17:20, Peter Blaha a
écrit :
> No, relaxation is not possible as forces with mGGA are not implemented.
>
> You only need init_mgga once (or most likely twice) in a directory. It
> does not
In the first email from Boufia, does "every case" refer to changing the
lattice parameters? That only requires the total energy so works with mGGA.
It is internal position which cannot be relaxed currently, i.e. -min.
--
Professor Laurence Marks (Laurie)
Department of Materials Science and
No, relaxation is not possible as forces with mGGA are not implemented.
You only need init_mgga once (or most likely twice) in a directory. It
does not do anything with the struct files.
Am 02.06.2023 um 15:16 schrieb Hamza Bouafia:
Dear WIEN2k users,
using r2SCAN (mgga)
- relaxation can
Dear WIEN2k users,
using r2SCAN (mgga)
- relaxation can be done with mGGA with WIEN2k*?
- For optimization, we perform init_mgga at the beginning or we have to
change the script to launch it at each case.struct
thank you in advance
H Bouafia
___
Wien
Dear Shalika,
Alternatively, you may use the package OrthoOpt
available at
http://susi.theochem.tuwien.ac.at/reg_user/unsupported/OrthoOpt/
This package automatically determines the orthorhombic or monoclinic
lattice parameters a,b,c (the monoclinic angle is fixed).
You can try this for
See option "[7] VARY A, B, C and Gamma (4D-case) (monoclinic lattice)"
in section "5.3.1 Lattice parameters (Volume, c/a, lattice parameters)"
on page 74 of the WIEN2k 17.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].
Since there are so many degrees of
Hi sir,
I want to learn the steps optimisation of monoclinic crystal ?
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
As described in the optimization notes [
http://www.wien2k.at/reg_user/textbooks/Optimization-Notes.pdf ], the
loop of new scf-cycles continues until convergence is reached. WIEN2k
outputs timing information [
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12480.html
,
Dear Wien Users,
I try to do relaxation with the " min_lapw -p " command like in UG.
(Alternatively you can use "min_lapw -p" which is identical to:
min_lapw -j ‘‘run_lapw -I -fc 1 -p’’)
automatica
The relaxation starts and finishes
> stop
>> (mini) arrived at end -> exit
and automatically
Indeed, forces are not implemented for hybrid functionals. Also not for
SOC. So, no relaxation of atomic positions is possible.
On Thu, 24 Dec 2015, kadda AMARA wrote:
so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for
Dear Kadda,
A friend published a paper related to this issue;
http://nopr.niscair.res.in/bitstream/123456789/29246/1/IJCA%2053A%288-9%29%20949-957.pdf
Evaluation of hardness in Kohn-Sham theory with local
so much the better it is very cold here !!!
(correct me if I am wrong)
I cannot correct you since I do not know where you are!
relaxation of atomic positions is possible only for functionals for which the
forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is not the
case
lt;kamara...@gmail.com>
Enviado: jueves, 24 de diciembre de 2015 06:24 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] relaxation of atomic positions with the full hybrid functionals
Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a) with
the full hybrid funct
so much the better it is very cold here !!!
(correct me if I am wrong)
relaxation of atomic positions is possible only for functionals for which
the forces are calculated correctly (GGA, GGA+U, onsite hybrids). This is
not the case with spin-orbit coupling or the full hybrid functionals.
Hi,
Is it possible to perform relaxation of atomic positions (mini or MSR1a)
with the full hybrid functionals?
best regards
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the
for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Tuesday, 11 November 2014, 1:10:53
Subject: Re: [Wien] relaxation
Probably nobody can help, unless you provide your case.struct file. More than
likely, the errors are caused by a problem with your case.struct.
On 11/11/2014 1:16 AM
delam...@unam.mx
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Monday, 10 November 2014, 6:20:31
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
Dear Mona,
Now you have a relaxed supercell, that is no longer a supercell, in the
sense
@zeus.theochem.tuwien.ac.at?
*Sent:* Monday, 10 November 2014, 6:20:31
*Subject:* Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
Dear Mona,
Now you have a relaxed supercell, that is no longer a
supercell, in the sense that it is relaxed, the atoms have moved and
you have no translation
: wien-boun...@zeus.theochem.tuwien.ac.at
wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Mona Rahimian
rahimia...@ymail.com
Enviado: lunes, 10 de noviembre de 2014 12:22 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
hi
I relax my
case.inst not consistent with Z can happen if one or more of your Z
values in your struct file are not correct. In StructGen, the element
name of an atom should match with the atomic number (Z) like in the
periodic table. An easy way to correct this is to delete all the values
in the Z boxes
@zeus.theochem.tuwien.ac.at
Sent: Monday, 10 November 2014, 7:07:41
Subject: Re: [Wien] relaxation
case.inst not consistent with Z can happen if one or more of your Z values in
your struct file are not correct. In StructGen, the element name of an atom
should match with the atomic number (Z) like
, Iran
E-mail address:rahimia...@ymail.com
From: delamora delam...@unam.mx
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Saturday, 8 November 2014, 6:56:18
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128
, 08 de noviembre de 2014 01:49 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
hi
how can I sure, force in my supercell is 0 and it is relax?
thanks
--
Mona Rahimian MSc Student
Physics Department,
College of Sciences
Shiraz University, Shiraz
...@ugent.be
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Sent: Wednesday, 29 October 2014, 0:12:46
Subject: Re: [Wien] relaxation (was:_nb in dscgst.F 256 128)
I want to start relax calculation for my supercell.
I dont know what should I do?
help me.
step 1: read
I want to start relax calculation for my supercell.
I dont know what should I do?
help me.
step 1: read the usersguide (search for the keywords 'relax' or 'optim')
step 2: study Peter's wien2k workshop slides at
http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/ , in
Dear All,
Thank you for your replied all. It helps me a lot.
I usually only calculate magnetic properties, and it seems like that the
relaxation does not affect the magnetic properties much (at least the
material I calculate now).
I am wondering if the other properties are affected a lot more.
Dear Users,
I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice
constants, including Dr. Novak's work PRB 71, 1844422 (2005).
Therefore, I need to know if the first principles calculations with
experimental
.
Para: A Mailing list for WIEN2k users
Asunto: [Wien] Relaxation of already known structure
Dear Users,
I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice constants,
including Dr. Novak's work PRB 71, 1844422 (2005
...@gmail.commailto:maximumenergyprod...@gmail.com
Reply-To: A users
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Date: Monday, July 21, 2014 3:16 PM
To: A users
wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Relaxation of already known structure
: lunes, 21 de julio de 2014 02:42 p.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Relaxation of already known structure
Jihoon, it depends on the sensitivity of the calculations. I generally always
use the experimental lattice constants, and then relax the internal coordinates
On Mon, Jul 21, 2014 at 02:16:27PM -0500, Jihoon Park wrote:
I am wondering if we must do the relaxation for all calculations.
I have found some first principles studies with experimental lattice
constants, including Dr. Novak's work PRB 71, 1844422 (2005).
Therefore, I need to know if the
31 matches
Mail list logo
