Thanks Mr pieper for the rich information .
So , I have to minimize the atomic positions of the new low symmetry
structure
with respect to internal forces, or energy.
Now the question is:
Is there any difference between using the internal forces or the energy ?
or it's the same ?
--
Mr: A.Regga
sgroup (or other scripts in the initialization) does'nt change the
positions of the atoms, it changes the basis used to describe the
positions. 'Optimization' is done with respect to internal forces, or
energy, both unknown at that step.
Good luck
Martin Pieper
---
Dr. Martin Pieper
Karl-Fra
Now I want to know if a low symmetry structure (orthorhombic) derived from
its high symmetry structure (hexagonal NiAs )has its atomic positions
optimized (because they are created with sgroup program) or need to be
optimized .
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Universi
Thank your Gerhard and Dobysheva for your answers
* Do you think the ground state is the state with arbitrarily choosen positions
of the atoms ?
- No,of course bur I want to be sure
* When you make a calculation you take _a_model_ instead of an actual
sample. The choice of the model usually tak
11.11.2016 02:06, Abderrahmane Reggad wrote:
my question is about the determination of the magnetic
ground state .
Is it necessary the minimization of the atomic positions for this purpose?
When you make a calculation you take _a_model_ instead of an actual
sample. The choice of the model usua
.ac.at] im Auftrag von Abderrahmane
Reggad [jazai...@gmail.com]
Gesendet: Donnerstag, 10. November 2016 23:06
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Minimization before Volume Optimization ?
Dear Gerhard
Yes I did but my question is about the determination of the magnetic ground
s
Dear Gerhard
Yes I did but my question is about the determination of the magnetic ground
state .
Is it necessary the minimization of the atomic positions for this purpose?
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
__
gad [jazai...@gmail.com]
Gesendet: Donnerstag, 10. November 2016 21:59
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Minimization before Volume Optimization ?
Hello again
I am still waiting for any answer for my query .
every effort will be helful
Best regards
--
Mr: A.Reggad
Laboratoir
Hello again
I am still waiting for any answer for my query .
every effort will be helful
Best regards
--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Dear Wien2k Users
I want to do volume optimization for 5 structures (nm
(hex);afmI(hex),afmII(orth) and afmIII(orth)) to determine the magnetic
ground state.
Should I do minimization of the atomic positions for the orhorhombic
structures (because of the free parameter) before doing volume optimiz
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