[Wien] Total energy

[ben abdallah houda]

Hello,
Thank you very much for the replay.
 
Thanks 

--- En date de : Jeu 26.1.12, Gregory Pomrehn <gpomrehn at caltech.edu> a écrit :


De: Gregory Pomrehn <gpomrehn at caltech.edu>
Objet: Re: [Wien] Total energy
À: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
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 <bhouda02 at yahoo.fr>






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 <gpomrehn at caltech.edu> a écrit :


De: Gregory Pomrehn <gpomrehn at caltech.edu>
Objet: Re: [Wien] Total energy
À: "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 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 <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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