It's energy per unit cell as defined in case.struct - and yes, ideal
crystal is infinite in size.
Karel Vyborny
On Thu, 29 Feb 2024, Douglas Barlow via Wien wrote:
Could anyone clarify. When WIEN2K gives the "total energy" what does this
refer to?
Energy per mole? Energy per supercell?
Could anyone clarify. When WIEN2K gives the "total energy" what does this
refer to?
Energy per mole? Energy per supercell? Energy per unit cell? Energy per
particle?
If the system is periodic, then isn't the system infinite in size?
Doug Barlow
___
an option where
one part of the total energy (S*H) is dealt with according to one
definition and the other (L*H) (if I understand the situation
correctly)to another is liable to confused the users too much to be useful.
Best,
[Wien] total energy with SO+orb(H_ext)
Peter Bl
Dear Igor,
Thanks for the report.
If I'm right, then the L*H term is calculated in orb (and added to E-tot
in mixer.
I could imagine adding an option "4" in case.inorb, which is identical
to case 3, but does not write this term.
Would that make sense to you ??
Peter
On 12/19/18 10:52
Below are reference links on H2 molecule calculations using WIEN2k:
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-October/000880.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01274.html
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08114.html
Dear Gavin,
Thanks a lot!!!...It will be very helpful for us.
with regards,
On Mon, Jun 15, 2015 at 8:48 PM, Gavin Abo gs...@crimson.ua.edu wrote:
Below are reference links on H2 molecule calculations using WIEN2k:
Dear wien2k users,
We need to calculate the total energy of H2
molecule. Is there any reference in which it has been done using the code
wien2k...or is there any guideline to do so?...
Any response in this regard will be helpful for us.
Thanks in advance,
with
Deark Wien2k users,
I'm trying to study the stability of the InN in different structure phases
and with vacancies. For this, I'm using the following equation:
Ef ~ [Et -n*(chemical Pot. Of In) – m*(chemical Pot.of N)]/(n+m)
where:
*Ef= Free energy*
*Et= Total energy (lattice energy) *
*n,m=
If the QTL-b warning happens during the scf cycles, but is not present in the
final cycles,
there should be no problems. If it is still present at the final cycle, you
should do
something with the l=1 energy parameters of atom 14 (and related atoms).
Also the NE-warnings should not matter too
Hi everybody:
when I use Wien2k to calculate the total energy, it has some warnings, e.g.
WARNING: NE limited by NUME in param.inc or QTL-B value eq. 7.43 in Band
of energy -0.31938 ATOM= 14 L= 1. However, it can calculate
successfully. My question is with these warnings, the total
Please refer to the FAQ QTL-B error: http://www.wien2k.at/reg_user/faq/qtlb.html
I hope this will help.
Oleg
Original message
From: nju...@sina.com
Date: 03-09-2013 21:49 (GMT-05:00)
To: wien wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] total energy
Hi everybody
Hello,
Thank you very much for?the replay.
?
Thanks?
--- En date de?: Jeu 26.1.12, Gregory Pomrehn gpomrehn at caltech.edu a
?crit?:
De: Gregory Pomrehn gpomrehn at caltech.edu
Objet: Re: [Wien] Total energy
?: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Jeudi 26
Dear Wien2k Users
?
My question is how to calculate total energy of solid? because i want to
calculate the total energy difference between antiferromagnetic and
ferromagnetic state.
This total energy is it obtained from optimization of structure (total energy
as a function of te cell volume)?
Use optimize to generate a series of volumes from your case.struct file.
It will also create a script called optimize.job which will sequentially
calculate each new volume and then calculate the equation of state
parameters. This is straightforward to do within w2web by following the
steps. You
Hello, Greg
Thank you for your response. I have another question about total energy: what
is the difference between total energy obtained after optimization and that
found?after SCF calculation (analysis:?ENE in w2web interface) and which energy
i have to choose to calculate energy of mag
de : *Jeu 26.1.12, Gregory Pomrehn gpomrehn at caltech.edu* a
?crit :
De: Gregory Pomrehn gpomrehn at caltech.edu
Objet: Re: [Wien] Total energy
?: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Date: Jeudi 26 janvier 2012, 19h07
Use optimize to generate a series
Dear Wien2k users,
I have posted this question last week. Unfortunately, I could not get any
suggestions. I ask this again.
Which functional LDA or GGA is good for total energy calculations for
compounds like NaCl, CsCl. I would like to estimate the enthalpies of some
mixed salts like
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