Dear All
I want to compute the electronic structure of VO2 (VANADIUM DIOXIDE). Please I need some help to create an input file for this computation.
Thanks for advance
Bernard NAOUSSI
Search found 24 matches
- Tue Apr 12, 2011 4:49 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
- Sun Jan 02, 2011 2:18 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
HAPPY NEW YEAR
Happy New Year to all forum members
- Thu Dec 30, 2010 1:39 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Thank Alain The CIF files have the xred of Ga, Al and N but I need the xred oh GaN and AlN in wurtzite phase please. If it's possible, send me the xred of GaN and AlN in wurtzite phase. I need also the syntax of "jdtset" variables to study de convergence of acell and ecut. "udtset&quo...
- Wed Dec 29, 2010 3:28 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Thank Alain
I don't see the file in http://www.crystallography.net . please can you specified me the link to get this file please in this web site?
Thank for advance
Best Regards
I don't see the file in http://www.crystallography.net . please can you specified me the link to get this file please in this web site?
Thank for advance
Best Regards
- Wed Dec 29, 2010 9:46 am
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Dear all I need to have the xred of GaN and AlN please. I have a problem to compute the convergence in acell and ecut of these materials. Can I have in abinit/test/v1 or v2 or v3 or v4 some file like v2/t07 for GaAs where i can see the Input data of GaN and AlN wurtzite? Thank for advance Best Rega...
- Fri Dec 24, 2010 9:38 am
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
- Thu Dec 23, 2010 12:21 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Dear all
Now I want to start my study in Zinc blende structure : GaN and AlN (convergence in ecut, acell and kpoint). Can you help me to construct my Inputs files?
Thank for Advance.
Regards
Now I want to start my study in Zinc blende structure : GaN and AlN (convergence in ecut, acell and kpoint). Can you help me to construct my Inputs files?
Thank for Advance.
Regards
- Wed Dec 22, 2010 4:55 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Hello Professor
Can I have the same data for recent Zinc-blende structure?
Thank for advance
Regards
bernard_naoussi@yahoo.fr
Can I have the same data for recent Zinc-blende structure?
Thank for advance
Regards
bernard_naoussi@yahoo.fr
- Mon Dec 20, 2010 3:44 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Thank Professor
Can I use this input files to study the convergence in "ecut", "acell" , "k-point" and compute the band structure of GaN and AlN in wurtzite phase?
Thank for advance
Regards
bernard_naoussi@yahoo.fr
Can I use this input files to study the convergence in "ecut", "acell" , "k-point" and compute the band structure of GaN and AlN in wurtzite phase?
Thank for advance
Regards
bernard_naoussi@yahoo.fr
- Mon Dec 20, 2010 9:01 am
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Thank professor
I study the quatum wells GaN/AlN in wurtzite phase. I try to compute these properties in GaN and AlN. GaN and AlN are in the
wurtzite phase.
Thank for advance
Regards
I study the quatum wells GaN/AlN in wurtzite phase. I try to compute these properties in GaN and AlN. GaN and AlN are in the
wurtzite phase.
Thank for advance
Regards
- Sun Dec 19, 2010 8:46 pm
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Thank Professor.
My problem is the wurtzite phase. I do all the tutorial (lesson 1, 2, 3, 4) but is much more the cubic phase which is processed and treated me I need the case of a wurtzite phase.
Regards
bernard_naoussi@yahoo.fr
My problem is the wurtzite phase. I do all the tutorial (lesson 1, 2, 3, 4) but is much more the cubic phase which is processed and treated me I need the case of a wurtzite phase.
Regards
bernard_naoussi@yahoo.fr
- Sun Dec 19, 2010 9:09 am
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
Re: construct an input file
Thank Professor for your reaction
I try to create input files for the study of convergence in ecut (Energy cutoff), acell and k point and calculating the band structure of GaN and AlN . GaN and AlN are in wurtzite phase (hexagonal).
I need some help to create these Input files.
Regards
I try to create input files for the study of convergence in ecut (Energy cutoff), acell and k point and calculating the band structure of GaN and AlN . GaN and AlN are in wurtzite phase (hexagonal).
I need some help to create these Input files.
Regards
- Sat Dec 18, 2010 10:04 am
- Forum: Ground state
- Topic: construct an input file
- Replies: 22
- Views: 15131
construct an input file
Dear all I need to study the convergence in energy cutoff (ecut) , lattice parameter (acell) and k-points and compute the band structure for GaN and AlN wurtzite phase. but I can't build the corresponding input files. Especially for the wurtzite phase. I need some help to build these Input files. T...
- Fri Dec 17, 2010 6:26 pm
- Forum: Ground state
- Topic: construire un fichier d'entré
- Replies: 1
- Views: 2405
construire un fichier d'entré
Bonjour. J'ai besoin d'utiliser le code ABINIT pour effectuer les études de convergence de l'énergie de coupure (ecut), du parametre de mail (acell) et de la grille des points k ainsi que le calcul de la structure de bande des matériaux GaN et AlN en phase wurtzite. J'arrive pas à créer des fichiers...
- Fri Nov 05, 2010 2:21 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to configure abinit 5.7.4
Dear Pouillon
Just to said thank for your help.
I want to make a fews calcul to confirm if abinit is install well
Kind Regards
Just to said thank for your help.
I want to make a fews calcul to confirm if abinit is install well
Kind Regards
- Wed Nov 03, 2010 2:13 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to configure abinit 5.7.4
Dear Pouillon
I thanks you for your help.
I type "make -i install" but when i type "make testin_1", it don't run well
I want to known if abinit can install well and "make testin_in" don't run
Thank you
Kind Regards
I thanks you for your help.
I type "make -i install" but when i type "make testin_1", it don't run well
I want to known if abinit can install well and "make testin_in" don't run
Thank you
Kind Regards
- Wed Nov 03, 2010 1:25 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to configure abinit 5.7.4
Dear all I have other problem during install abinit-5.7.4 During the installation, these massage appear: make [2]: *** [install-data-local] erreur 1 make [2]: quittant le repertoire"/home/cndd/desktop/abinit-5.7.4/doc" make [1]: *** [install-am] erreur 2 make [1]: quittant le repertoire&qu...
- Tue Nov 02, 2010 10:16 am
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to configure abinit 5.7.4
Dear all.
Just to said thanks for yours answers.
I think that my installation would success.
Kind regards
bernard Naoussi
bernard_naoussi@yahoo.fr
Just to said thanks for yours answers.
I think that my installation would success.
Kind regards
bernard Naoussi
bernard_naoussi@yahoo.fr
- Mon Nov 01, 2010 2:25 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to configure abinit 5.7.4
Dear alain_Jacques
Thank you for your answer. I thing that i want to install abinit-6.4.1
Now can i how can i install m4-1.4.15.tar in linux openuse
Kind regards
Thank you for your answer. I thing that i want to install abinit-6.4.1
Now can i how can i install m4-1.4.15.tar in linux openuse
Kind regards
- Mon Nov 01, 2010 1:51 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to install abinit-6.4.1
- Replies: 1
- Views: 3402
Problem to install abinit-6.4.1
Dear all I have problem to install abinit-6.4.1 It configure well but when I make "*/*/makemake, this message appear: Generating macros for the Autotools...make-macros-autotools: Error: M4 is too old-please install vl.4.8 or above make-macros-autotools: Aborting now I want a help please I want ...
- Mon Nov 01, 2010 10:15 am
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to install abinit 5.7.4
Dear all I have problem to install abinit-5.7.4 It configure well but when I make "*/*/makemake, this message appear: * Generating macros for the Autotools...make-macros-autotools: Error: M4 is too old-please install vl.4 or above make-macros-autotools: Aborting now I want a help please in whic...
- Tue Oct 26, 2010 12:58 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to configure abinit 5.7.4
dear all
It configure well but when I make the "make" command, it's no install.
i want help
It configure well but when I make the "make" command, it's no install.
i want help
- Tue Oct 26, 2010 12:35 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Re: Problem to configure abinit 5.7.4
Dear all
I try to install 5.7.4 on abinit-linus opensuse.
But this error occurs during installation:
config.status: error: can not find input file: plugins/xmlf90/build.mk.in
I need help
Regards
I try to install 5.7.4 on abinit-linus opensuse.
But this error occurs during installation:
config.status: error: can not find input file: plugins/xmlf90/build.mk.in
I need help
Regards
- Mon Oct 18, 2010 1:13 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem to configure abinit 5.7.4
- Replies: 15
- Views: 12089
Problem to configure abinit 5.7.4
dear all I download abinit 5.7.4 and i try to install it in my PC. But it no configure well. when i make "./configure", this massage appear after a few steps. nevertheless, that is the massage which appear: "checking for style of include used by make... none "checking for gcc... ...