Re: [Wien] total energy

[Karel Vyborny]

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? Energy per unit cell? Energy per
particle?

If the system is periodic, then isn't the system infinite in size?

Doug Barlow



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[Wien] total energy

[Douglas Barlow via Wien]

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
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[Wien] total energy with SO+orb(H_ext)

[mazin]

Thank you Peter for the prompt reply. Sorry, I could not figure out how 
to post a reply so that it would have stayed in the same thread, so I 
post anew.


Yes, that would work. However, if I may suggest, I'd rather replace the 
existing option "3" with the one that does that. Indeed, 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 Blaha pblaha at theochem.tuwien.ac.at
Thu Dec 20 08:44:32 CET 2018
Previous message (by thread): [Wien] total energy with SO+orb(H_ext)
Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]
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
--
**
Igor Mazin, NRL, code 6390, 4555 Overlook Ave SW, Washington, DC 20375
Phone: (202) 767-6990; Fax: (202) 404-7546; e-mail ma...@nrl.navy.mil
Home page (private) http://igormazin.us/
**

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Re: [Wien] total energy with SO+orb(H_ext)

[Peter Blaha]

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 PM, mazin wrote:
I've been testing the orbital potential module in the 3rd mode (external 
field).

The case.inorb file is as follows:
    3   1   1
PRATT 0.2
   1  1  2 (for Mo, or  1  3  0  1  2  for Cu)
   1000
   0.000E+00  0.000E+00   1.00

I am varying the field and plotting the total energy as a function of 
the induced, comparing it with the fixed spin moment calculations. My 
testing materials are Cu and Mo, so I do not expect a considerable 
difference. If I run calculations without spin orbit, i.e., runsp -orb, 
I get a perfect agreement. If I add so, that is, runsp -orb -sp, I get 
an unphysical result, namely the total energy decreases with the field.


However, if I plot E+L*Hext instead, where L is the calculated orbital 
moment, I recover a decent agreement with the FSM calculations.
Of course, one can define the total energy including or excluding 
interaction with the external field -L*H, but there are several reasons 
not to include it here:

(1) it is not included for spin moments
(2) by not including it, one can compare directly with the FSM calculations
(3) If it is not included, one can calculate the full susceptibility by 
differentiating the total energy w.r.t. the external field.

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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[Wien] total energy with SO+orb(H_ext)

[mazin]

I've been testing the orbital potential module in the 3rd mode (external 
field).

The case.inorb file is as follows:
   3   1   1
PRATT 0.2
  1  1  2 (for Mo, or  1  3  0  1  2  for Cu)
  1000
  0.000E+00  0.000E+00   1.00

I am varying the field and plotting the total energy as a function of 
the induced, comparing it with the fixed spin moment calculations. My 
testing materials are Cu and Mo, so I do not expect a considerable 
difference. If I run calculations without spin orbit, i.e., runsp -orb, 
I get a perfect agreement. If I add so, that is, runsp -orb -sp, I get 
an unphysical result, namely the total energy decreases with the field.


However, if I plot E+L*Hext instead, where L is the calculated orbital 
moment, I recover a decent agreement with the FSM calculations.
Of course, one can define the total energy including or excluding 
interaction with the external field -L*H, but there are several reasons 
not to include it here:

(1) it is not included for spin moments
(2) by not including it, one can compare directly with the FSM calculations
(3) If it is not included, one can calculate the full susceptibility by 
differentiating the total energy w.r.t. the external field.

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Re: [Wien] Total energy of molecular H2

[shamik chakrabarti]

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  wrote:

> 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
> http://arxiv.org/abs/mtrl-th/9511002v1 [Comp. Phys. Commun. vol. 94, pp.
> 31-48 (1996)]
>
>
> On 6/15/2015 1:08 AM, shamik chakrabarti wrote:
>
>>
>> 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 regards,
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
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>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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Re: [Wien] Total energy of molecular H2

[Gavin Abo]

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
http://arxiv.org/abs/mtrl-th/9511002v1 [Comp. Phys. Commun. vol. 94, pp. 
31-48 (1996)]


On 6/15/2015 1:08 AM, shamik chakrabarti wrote:


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 regards,
--
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA

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[Wien] Total energy of molecular H2

[shamik chakrabarti]

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 regards,
-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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[Wien] Total energy of a crystal with vacancy

[Yocefu Hattori]

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= number of atoms*

*I have a question regarding the total energy (lattice energy) calculation
for a InN with vacancy.** Would it be Et = E – n*E[In] – m*E[N] + Ev? It's
right? *

where:

*E= total energy of pure InN from wien2k*

*E[In],E[N] = energy of isolated atom *

*Ev = formation energy of the vacancy*


 Best regards,

Yocefu Hattori.
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Re: [Wien] total energy

[Peter Blaha]

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 much (limits accuracy of iterative 
diagonalization;
you cannot get DOS of higher empty states), only in cases where NE is almost 
NUME, it may
yield to wrong occupations for a metal, since a partly occupied "band" could be 
missing

Am 04.09.2013 03:49, schrieb nju...@sina.com:

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 energy is still maintain accurate, or it 
can not be
believable?



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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
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Re: [Wien] total energy

[Oleg Rubel]

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  
Subject: [Wien] total energy 
 
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 energy is still 
maintain accurate, or it can not be believable?

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[Wien] total energy

[njudyp]

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 energy is still 
maintain accurate, or it can not be believable?

 ___
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[Wien] Total energy

[ben abdallah houda]

Hello,
Thank you very much for?the replay.
?
Thanks?

--- En date de?: Jeu 26.1.12, Gregory Pomrehn  a 
?crit?:


De: Gregory Pomrehn 
Objet: Re: [Wien] Total energy
?: "A Mailing list for WIEN2k users" 
Date: Jeudi 26 janvier 2012, 22h24


The optimization is basically a series of SCF calculations from which you can 
determine the lowest energy atomic configuration and/or lattice parameters. 
?For each SCF calculation you can get the total energy from the respective .scf 
file. ?A plot of energy vs volume will yield a convex curve from which you can 
find the lowest energy volume.?


In analysis in w2web you can choose either the current case.scf file or a 
series of saved scf files like case_vol*.scf

Greg


2012/1/26 ben abdallah houda 






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 magnetic state.
?
Thank you for your help?in advance.
H. Ben Abdallah

--- En date de?: Jeu 26.1.12, Gregory Pomrehn  a 
?crit?:


De: Gregory Pomrehn 
Objet: Re: [Wien] Total energy
?: "A Mailing list for WIEN2k users" 
Date: Jeudi 26 janvier 2012, 19h07




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 will need to do 
a series for each of your magnetic states.

Greg



2012/1/26 ben abdallah houda 






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)?
?If this is the case, how can i choose a serial of volumes? are there arbitrary?
Can you please help me to solve this problem ?
?
Thanks a lot.
?
H.Ben Abdallah
PHD. Departement of physicis, Faculty of Science.
Tunis. TUNISIA
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[Wien] Total energy

[ben abdallah houda]

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
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[Wien] Total energy

[ben abdallah houda]

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 magnetic state.
?
Thank you for your help?in advance.
H. Ben Abdallah

--- En date de?: Jeu 26.1.12, Gregory Pomrehn  a 
?crit?:


De: Gregory Pomrehn 
Objet: Re: [Wien] Total energy
?: "A Mailing list for WIEN2k users" 
Date: Jeudi 26 janvier 2012, 19h07


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 will need to do 
a series for each of your magnetic states.

Greg



2012/1/26 ben abdallah houda 






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)?
?If this is the case, how can i choose a serial of volumes? are there arbitrary?
Can you please help me to solve this problem ?
?
Thanks a lot.
?
H.Ben Abdallah
PHD. Departement of physicis, Faculty of Science.
Tunis. TUNISIA
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[Wien] Total energy

[ben abdallah houda]

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)?
?If this is the case, how can i choose a serial of volumes? are there arbitrary?
Can you please help me to solve this problem ?
?
Thanks a lot.
?
H.Ben Abdallah
PHD. Departement of physicis, Faculty of Science.
Tunis. TUNISIA
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[Wien] Total energy

[Gregory Pomrehn]

The optimization is basically a series of SCF calculations from which you
can determine the lowest energy atomic configuration and/or lattice
parameters.  For each SCF calculation you can get the total energy from the
respective .scf file.  A plot of energy vs volume will yield a convex curve
from which you can find the lowest energy volume.

In analysis in w2web you can choose either the current case.scf file or a
series of saved scf files like case_vol*.scf

Greg

2012/1/26 ben abdallah houda 

> 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 magnetic state.
>
> Thank you for your help in advance.
> H. Ben Abdallah
>
> --- En date de : *Jeu 26.1.12, Gregory Pomrehn * a
> ?crit :
>
>
> De: Gregory Pomrehn 
> Objet: Re: [Wien] Total energy
> ?: "A Mailing list for WIEN2k users" 
> Date: Jeudi 26 janvier 2012, 19h07
>
>
> 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 will need to do a series for each of your magnetic states.
>
> Greg
>
>
> 2012/1/26 ben abdallah houda  yahoo.fr<http://fr.mc296.mail.yahoo.com/mc/compose?to=bhouda02 at yahoo.fr>
> >
>
>   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)?
>  If this is the case, how can i choose a serial of volumes? are there
> arbitrary?
> Can you please help me to solve this problem ?
>
> Thanks a lot.
>
> H.Ben Abdallah
> PHD. Departement of physicis, Faculty of Science.
> Tunis. TUNISIA
>
> ___
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> at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> -La pi?ce jointe associ?e suit-
>
>
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[Wien] Total energy

[Gregory Pomrehn]

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 will need to do a series for each of your magnetic states.

Greg


2012/1/26 ben abdallah houda 

> 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)?
>  If this is the case, how can i choose a serial of volumes? are there
> arbitrary?
> Can you please help me to solve this problem ?
>
> Thanks a lot.
>
> H.Ben Abdallah
> PHD. Departement of physicis, Faculty of Science.
> Tunis. TUNISIA
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Total Energy Calculations involving Chlorides

[Ghosh SUDDHASATTWA]

 

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 (Na,Cs)Cl. If we see the enthalpy equation for NaCl, we
have 

Enthalpy_NaCl= ENE (NaCl)-1/2*ENE (Na)-1/4*ENE(Cl2)

 

How do we estimate the third term on the right? Which functional? 

 

I did the following calculation 

I placed a chlorine atom in P4/mmm cell at (0,0,0.0606) with a sufficiently
large lattice parameters and did the SCF with a single gamma point. 

I got ENE=-1845.995 Ry

I then placed a Cl atom in a Fm3m cell at (0,0,0) and did the calculation
for a single gamma point. I got ENE=-922.872 

The dissociation energy comes to be -330 kJ/mol which actually is -242.602
kJ/mol. 

 

So , how do we estimate E(Cl2) for getting accurate enthalpies of NaCl. 

Any suggestions please 

 

Thanks 

Suddhasattwa 

 

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