Search found 7 matches

by noro
Thu Oct 18, 2018 4:40 pm
Forum: Configuring and compiling ABINIT
Topic: COHESION ENERGY
Replies: 0
Views: 2732

COHESION ENERGY

Hi, Dear users and developers, I want to calculate the COHESION ENERGY for the Zr atom and then compareit with that in bibliography, the equation is: Ecoh (Zr) = Etotal (Zr isolated atom) - Etotal (Zr cristal] My question is: how will do with the "acell" and "natom" parameters in...
by noro
Thu Mar 31, 2016 12:00 am
Forum: Configuring and compiling ABINIT
Topic: configuration of the abinit 7.10.4 on Linux Redhat [SOLVED]
Replies: 6
Views: 9939

How to read the files: *.DEN? [SOLVED]

Hello to all,
I would like to know how to read *.DEN files? if there is a software that reads these files, please, send me their address to download it.
Best regards.
by noro
Mon Feb 08, 2016 3:44 pm
Forum: Configuring and compiling ABINIT
Topic: #BSUB -n 70, but the calculation is slow!!!
Replies: 0
Views: 3318

#BSUB -n 70, but the calculation is slow!!!

Good morning, I do calculations on IBM Platform HPC 4.1.1.1 with OS RHEL 6.4 and PMPI module, with Linux RedHat 6.4 OS. I have a question about the true number of cores that contribute in the calculation. Well, I launched a calculating ABINIT and I put in the file script.sh : #BSUB -n 70 , #BSUB -R ...
by noro
Mon Feb 08, 2016 12:23 am
Forum: Configuring and compiling ABINIT
Topic: configuration of the abinit 7.10.4 on Linux Redhat [SOLVED]
Replies: 6
Views: 9939

#BSUB -n 70, but the calculation is slow!!! [SOLVED]

Good morning , I do calculations on IBM Platform HPC 4.1.1.1 with OS RHEL 6.4 and PMPI module, with Linux RedHat 6.4 OS. I have a question about the true number of cores that contribute in the calculation. Well, I launched a calculating ABINIT and I put in the file script.sh : #BSUB -n 70 , #BSUB -R...
by noro
Thu Jul 30, 2015 12:11 pm
Forum: Configuring and compiling ABINIT
Topic: configuration of the abinit 7.10.4 on Linux Redhat [SOLVED]
Replies: 6
Views: 9939

Site energy (or energy per site) [SOLVED]

Hello to all, I have a question about the site energy for a bicrystal of pure metal: Well, the excess energy of the site (i) in alloy ΔE(Site i)= ΔEi(Exc (B))- ΔEi(Exc (A)), where : the site excess energy i in a pure metal (A): ΔEi(Exc (A)) is defined as the difference between the energy of a site (...
by noro
Wed Jul 08, 2015 8:48 pm
Forum: Configuring and compiling ABINIT
Topic: configuration of the abinit 7.10.4 on Linux Redhat [SOLVED]
Replies: 6
Views: 9939

Re: configuration of the abinit 7.10.4 on Linux Redhat [SOLVED]

Thank you Mr. POUILLON for these Clarifications.
Best regards
by noro
Wed Jul 08, 2015 2:45 am
Forum: Configuring and compiling ABINIT
Topic: configuration of the abinit 7.10.4 on Linux Redhat [SOLVED]
Replies: 6
Views: 9939

configuration of the abinit 7.10.4 on Linux Redhat [SOLVED]

Hi,
Dear users and developers, I have two questions :
1- is there a difference between Linux Ubunto and Redhat about the configuration of the ABINIT?
2- How to configure ABINIT 7.10.4 on Linux Redhat?
Thank you for your valuable guidance
Sincerely.