[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO
On 06/23/2011 06:06 PM, Tone Kokalj wrote: > The 32bit compiled version has been just made available: > http://www.xcrysden.org/download/xc-1.5.24-linux_x86-semishared.tar.gz > > (btw: I thought the 32bit machines are dead species) In my case, at home, I use a pc with the the cpu info as this: "Intel(R) Core(TM) i7 CPU 920 @ 2.67GHz". I think this should belong to the x86_64 family. On the other hand, in my office, I use a pc with another type of cpu ( I forget the specific info ). Though both of them are belong to x86_64 architecture, in my experience, the pc of my office cann't run smoothly when I install the amd64 distribution of Debian (i.e., x86_64 OS). I don't know the reason. Based on the above situation, I use i386 distribution of Debian . Regards. -- Hongsheng Zhao School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
[Pw_forum] Layers of different materials
Sareh: sorry for you, but I'm afraid there is no free lunch. If what you are after depends on the actual geometry of the system, there is no other way than simulating the supercell . SB -- Stefano Baroni, Trieste -- swift message written and sent on the go On 23/giu/2011, at 14:45, "Heidari, Sareh" wrote: > Dear QE users, > > I am quite new to using Quantum Espresso. Apologies in advance for this very > elementary question. > > I would like to do an scf calculation on a structure that has layers of > different materials. For example, 7 layers of Cu in an fcc structure (100) > surface, followed by two layers of CuN (100) surface. > I started by calculating bulk Cu and then bulk CuN. However, I could not find > how to create layers without making a very large supercell that is 9 layers > (7+2) thick. > > Is there another way for me to approach this problem that would allow me to > use smaller unit cells? Or is the approach I mentioned above the recommended > one? > > Again, I am sorry if this has been asked before; I have tried searching the > archive, user guide and other sources but hadn't come across an answer. Many > thanks in advance. > > Kind regards, > Sareh > > _ > Sareh Heidari > PhD Student > London Centre for Nanotechnology > University College London > 17-19 Gordon Street, > London, WC1H 0AH. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110623/10891588/attachment.htm
[Pw_forum] Reading fildvscf
Reading fildvscfYou need to find out the piece of source code that write the file fildvscf, then you can mimic the code, for example, open the file as "old", replace "write" with "read", and make use of the original "format" statements, to write your program to read the file in. It should be very simple even for those who have very little experience of programming. zhou huiqun @earth scieces, nanjing university, china - Original Message - From: Siobhan O'Halloran To: pw_forum at pwscf.org Sent: Tuesday, June 21, 2011 7:12 PM Subject: [Pw_forum] Reading fildvscf Hi all, I would like to read the variation of the potential from fildvscf. As somebody who has little programming experience, how would I do that? Regards, Siobhan O Halloran Materials Theory Group Tyndall National Institute Cork, Ireland -- ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110623/f42c5068/attachment.htm
[Pw_forum] Layers of different materials
Dear QE users, I am quite new to using Quantum Espresso. Apologies in advance for this very elementary question. I would like to do an scf calculation on a structure that has layers of different materials. For example, 7 layers of Cu in an fcc structure (100) surface, followed by two layers of CuN (100) surface. I started by calculating bulk Cu and then bulk CuN. However, I could not find how to create layers without making a very large supercell that is 9 layers (7+2) thick. Is there another way for me to approach this problem that would allow me to use smaller unit cells? Or is the approach I mentioned above the recommended one? Again, I am sorry if this has been asked before; I have tried searching the archive, user guide and other sources but hadn't come across an answer. Many thanks in advance. Kind regards, Sareh _ Sareh Heidari PhD Student London Centre for Nanotechnology University College London 17-19 Gordon Street, London, WC1H 0AH. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110623/62d14cfe/attachment.htm
[Pw_forum] Compatibility between XCrySDen and Quantum ESPRESSO
On Sat, 2011-06-18 at 13:15 +0800, Hongsheng Zhao wrote: > On 06/17/2011 07:28 PM, Tone Kokalj wrote: > > Why don't you try with the new version: > > http://www.xcrysden.org/download/xc-1.5.24-linux_x86_64-semishared.tar.gz > > When can I obtain the precompiled version for linux_x86. The 32bit compiled version has been just made available: http://www.xcrysden.org/download/xc-1.5.24-linux_x86-semishared.tar.gz (btw: I thought the 32bit machines are dead species) Regards, Tone -- Anton Kokalj J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822) Please, if possible, avoid sending me Word or PowerPoint attachments. See: http://www.gnu.org/philosophy/no-word-attachments.html
[Pw_forum] init_london Error
Dear Vikas You can also use the ab-initio implementation of vdW forces by switching on the input_dft="vdw-df" flag. HTH Giuseppe On Tuesday 21 June 2011 16:40:02 Vikas Varshney wrote: > Dear All, > > I am trying to relax my WS2 unit cell structure using vc-relax (using PBE > pps) and I want to include disperson corrections to it. So, I tried using > the london flag = .true. However, on starting my job I got an error > > > %%% >%%% from init_london : error # 1 > atom W not found > > %%% >%%% > > After going through mm_dispersion.f90, I found that the vdw_radius and c_6 > parameters are given for first 54 atoms only (which corresponds to first 5 > periods of periodic table). Tungsten (W), with atomic number of 74 is in > 6th period. > > I emailed Prof. Stefan Grimme (author of the references that are mentioned > in mm_dispersion.f90) if anything was further pursued. He replied > mentioning that they have approached this problem further and referred me > to his website, > > http://toc.uni-muenster.de/DFTD3/ > > and told me that this has already been implemented into major QM codes. > > Mentioning that, I have few questions. > 1. I wanted to ask if QE has incorporated the additions DFT-D, recently. > 2. Are there any other ways to incorporate dispersion interactions in > calculations in DFT. > > Currently, I am running my simulations on 4.2 version of the code that I > downloaded few months ago. I would high appreciate your insights in how > should I go about solving this problem regarding dispersion interactions in > Tungsten. > > Looking forward for a positive reply. > > Best Regards, > > Vikas Varshney, > Computational Materials Scientist, > Wright-Patterson Air Force Base, Dayton-OH (USA). -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail:
[Pw_forum] Mailman will remind you of your
Normally, Mailman will remind you of your http://tut.by mailing list passwords once every month, although you can disable this if you prefer. This reminder will also include instructions on how to unsubscribe or change your account options. There is also a button on your options page that will email your current password to you. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110623/39245daa/attachment.htm
