[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
On Mar 31, 2009, at 1:23 AM, mazouz moulay wrote: > Dear Prof. Eyvaz > > > Also, I would like to ask you how your QHA code can be cited ? > > I would advise Eyvaz to set up an even rudimentary web page on qe- forge.org and encourage people to cite (at least) that page. regards - Stefano --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) La morale est une logique de l'action comme la logique est une morale de la pens?e - Jean Piaget Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090331/6854d8de/attachment.htm
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
Dear Prof. Eyvaz ? For ZB CoO supercell it's ok,I can calculate until 16 atoms, no problem. For the other case (4 atoms tetragonal cell), I will try to set up this file using ./exemple25 of Espresso and some other tutorials. Also, I would like to ask you how your QHA code can be cited ? ? Thank you?? Bests regards Moulay Mazouz D?partement de Physique Universit? des Sciences et de la Technologie d'Oran. USTO. Oran.?Alg?rie http://www.ferhatgroup.com/membres.html ? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090330/95624b4e/attachment-0001.htm
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
Dear Prof. Eyvaz ? For ZB CoO supercell it's ok,I can calculate until 16 atoms, no problem. For the other case (4 atoms tetragonal cell), I will try to set up this file using ./exemple25 of Espresso and some other tutorials. Also, I would like to ask you how your QHA code can be cited ? ? Thank you?? Bests regards Moulay Mazouz D?partement de Physique Universit? des Sciences et de la Technologie d'Oran. USTO. Oran.?Alg?rie http://www.ferhatgroup.com/membres.html ? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090330/e2cb8921/attachment.htm
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
Dear Mazouz, > if there is any way to specify the antiferromagnetic case for the same input > file? No, there is no way, you should differ antiferromagnetically ordered atoms (i.e. consider them as different atoms with antiparallel magnetic moments). > or must I use an input file of 8 atoms? or... It depends on your computers, you can use 8, 16, even 24 etc, but the best way is the use of 4 atoms tetragonal cell. Hopefully you can manage to set up this one. Bests, Eyvaz. --- Prof. Eyvaz Isaev, Theoretical Physics Department, Moscow State Institute of Steel & Alloys, Russia, Department of Physics, Chemistry, and Biology (IFM), Linkoping University, Sweden Condensed Matter Theory Group, Uppsala University, Sweden Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se, eyvaz_isaev at yahoo.com --- On Sun, 3/29/09, mazouz moulay wrote: > From: mazouz moulay > Subject: [Pw_forum] antiferromagnetism in ZB input file with 2 atoms > To: pw_forum at pwscf.org > Date: Sunday, March 29, 2009, 4:57 AM > Dear PWscf users, > ? > I performed a magnetic calculation for CoO in the zinc > blende structure using this input file: > ? > > calculation = 'scf' > restart_mode='from_scratch', > prefix='1', > pseudo_dir = '/root/espresso-4.0/pseudo/', > outdir='/home/mazouz/coo/tmp/' > / > > ibrav= 2, > celldm(1)= 8.53 > nat= 2, > ntyp= 2, > ecutwfc =50, > report=1, > nspin=2 > occupations='smearing', > smearing='gaussian', degauss=0.02 > starting_magnetization(1) = 0.5 > / > > mixing_beta = 0.7 > conv_thr = 1.0d-8 > / > ATOMIC_SPECIES > Co 58.933 Co.pbe-nd-rrkjus.UPF > O 15.999 O.pbe-van_ak.UPF > ATOMIC_POSITIONS > Co 0.00 0.00 0.00 > O 0.25 0.25 0.25 > K_POINTS AUTOMATIC > 8 8 8 0 0 0 > ? > I would like to ask you if there is any way to specify the > antiferromagnetic case for the same input file ? or must I > use an input file of 8 atoms? or... > Thank you in advance > ? > M. Mazouz > D?partement de Physique > Universit? des Sciences et de la Technologie d'Oran. > USTO. > Algeria > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
On Mar 29, 2009, at 1:5 > I would like to ask you if there is any way to specify the > antiferromagnetic > case for the same input file ? no > or must I use an input file of 8 atoms? you need to use a supercell P. --- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
Dear PWscf users, ? I performed a magnetic calculation for CoO in the zinc blende structure using this input file: ? calculation = 'scf' restart_mode='from_scratch', prefix='1', pseudo_dir = '/root/espresso-4.0/pseudo/', outdir='/home/mazouz/coo/tmp/' / ibrav= 2, celldm(1)= 8.53 nat= 2, ntyp= 2, ecutwfc =50, report=1, nspin=2 occupations='smearing', smearing='gaussian', degauss=0.02 starting_magnetization(1) = 0.5 / mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Co 58.933 Co.pbe-nd-rrkjus.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS Co 0.00 0.00 0.00 O 0.25 0.25 0.25 K_POINTS AUTOMATIC 8 8 8 0 0 0 ? I would like to ask you if there is any way to specify the antiferromagnetic case for the same input file ? or must I use an input file of 8 atoms? or... Thank you in advance ? M. Mazouz D?partement de Physique Universit? des Sciences et de la Technologie d'Oran. USTO. Algeria -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090329/79c030e0/attachment.htm
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
On Mar 28, 2009, at 13:37 , mazouz moulay wrote: > starting_magnetization(1) = 0.5 > starting_magnetization(1) = 0.0 undecided? --- Paolo Giannozzi, Democritos and University of Udine, Italy
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
Sorry It was a typing error > starting_magnetization(1) = 0.5 > starting_magnetization(2) = 0.0 ? I added the second line when i wrote the message ! ? this is my original input file : ? calculation = 'scf' restart_mode='from_scratch', prefix='1', pseudo_dir = '/root/espresso-4.0/pseudo/', outdir='/home/mazouz/coo/tmp/' / ibrav= 2, celldm(1)= 8.53 nat= 2, ntyp= 2, ecutwfc =50, report=1, nspin=2 occupations='smearing', smearing='gaussian', degauss=0.02 starting_magnetization(1) = 0.5 / mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Co 58.933 Co.pbe-nd-rrkjus.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS Co 0.00 0.00 0.00 O 0.25 0.25 0.25 K_POINTS AUTOMATIC 8 8 8 0 0 0 ? thank you ? ? ? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090328/483ba5a3/attachment.htm
[Pw_forum] antiferromagnetism in ZB input file with 2 atoms
Dear PWscf users, ? I performed a magnetic calculation for CoO in the zinc blende structure using the following input file. ? calculation = 'scf' restart_mode='from_scratch', prefix='1', pseudo_dir = '/root/espresso-4.0/pseudo/', outdir='/home/mazouz/coo/tmp/' / ibrav= 2, celldm(1)= 8.53 nat= 2, ntyp= 2, ecutwfc =50, report=1, nspin=2 occupations='smearing', smearing='gaussian', degauss=0.02 starting_magnetization(1) = 0.5 starting_magnetization(1) = 0.0 / mixing_beta = 0.7 conv_thr = 1.0d-8 / ATOMIC_SPECIES Co 58.933 Co.pbe-nd-rrkjus.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS Co 0.00 0.00 0.00 O 0.25 0.25 0.25 K_POINTS AUTOMATIC 8 8 8 0 0 0 ? I would like to ask you if there is any way to specify the antiferromagnetic case for the same input file ? or must I use an input file of 8 atoms? or... Thank you in advance ? M. Mazouz D?partement de Physique Universit? des Sciences et de la Technologie d'Oran. USTO. Mail: mazouz_moulay at yahoo.fr -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090328/42235ce7/attachment.htm
