[Pw_forum] Open postdoctoral position in computational molecular modelling for geochemical applications
A 2 years postdoctoral position is available at the IMPMC laboratory (Paris, France). The proposing group is one of the world-leading groups in the field of the theoretical determination of isotopic properties of a system from ab initio calculation of the vibrational density of states. The method has been successfully applied to solids (e.g. Blanchard et al. 2009). The post-doctoral fellowship will be mainly devoted to the development of this method to liquid phases. This work will be conducted within a collaborative project involving mineralogists and physicists, which aims at improving our understanding of the crystal-chemistry of iron- bearing minerals and of the geochemistry of minor and trace metal pollutants at solid-solution interfaces. Applicants should have a strong background in quantum molecular computer simulations (computer codes employed in this project are based on density functional theory). Knowledge in geosciences will be greatly appreciated. See attachment for further information. ___ Dr Marc Blanchard Equipe de Min?ralogie Environnementale Institut de Min?ralogie et de Physique des Milieux Consens?s (IMPMC) Tour 23 - Couloir 23/24 - 4e ?tage - Bureau 23 Case courrier 115 4 place Jussieu 75252 Paris Cedex 05 Tel: +33 (0)1 44 27 98 22 Fax: +33 (0)1 44 27 37 85 http://www-int.impmc.upmc.fr/~blanchard -- next part -- A non-text attachment was scrubbed... Name: Postdoc_ANR_CrIMin.pdf Type: application/pdf Size: 96149 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111005/10fb8c0b/attachment-0001.pdf
[Pw_forum] Can we obtain anharmonic vibration energy from s3.x?
Dear QE developer and users: I am using ph.x and QHA to calculate thermodynamics properties of some compositions and their solid-solutions. However, for some materials and their solid-solution, the results shows agaist to the thermodynamics "general sense", for example, DeltaG,Delta Gibbs Free Energy, lower than ideal solution at low temperature but higher at high temperature. But in "general sense", the ideal solution line cannot be overcome, that means if one solution's DeltaG was once lower than ideal solution's, then ideal solution line should be its limitation even at very high temperature. Therefore, I want to check whether this phenomenon was due to anharmonic effect or not. I have known that we can calculate anharmonic dynamic matrix for specified q-point by s3.x code, but I also want to know whether we can gather the anharmonic dynamic matrics to form IFC and anharmonic-phDOS. Moreover, if we can obtain IFC and phDOS for anharmonic case, is it possible to calculate Fvib from them? Thanks. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111005/19689af9/attachment.htm
[Pw_forum] A Question about ILDOS on different planes
Dear Gabriel, Thank you very much for your answer. The original problem that I need to solve is getting the local density of states on different planes of the structure. As you know, QE calculates 3D-DOS of the structure and I need to convert it to quasi-2D-DOS, somehow. This is what is done by "Takahiro Yamasaki et al.", in "Geometric and electronic structures of SiO2/Si(001)? interfaces"; they divided the unit cell into 1.0 a.u. (50.529 ?) thick slices parallel to the interface, and specify each slice as a local region, and then define a local density of states for each region. I need to do the same thing for my structure, and I was wondering if (and how)I can get it with QE. I know ILDOS is the integration in a range of energy. What I wanted to do was finding ILDOS on planes (I don't know how) for a very small fraction of energy each time to get them all in a wide range of energies to have a rough estimate of LDOS on the parallel planes. My structure is hexagonal with vacuum in z direction. I got all the x0(i)=0 (I thought I didn't need to change the origin given by x0(i), while I change e3) and iflag=2. I need to get 2D-DOS for further calculation, thus I don't need to visualize, just the data. A couple of months ago, I thought that I might have got LDOS on planes by summing the partial projected DOS of all atoms at the interface (which I guess it was silly). If you (or anybody) could give me hints, I would really appreciate. Yours P Shock PhD candidate UMD -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111005/063db707/attachment.htm
[Pw_forum] problem in vc-relax
I compiled it with gfortran, and also did it with g95, but I also have this error On 4 October 2011 23:18, Paolo Giannozzi wrote: > > On Oct 4, 2011, at 23:03 , Alexander G. Kvashnin wrote: > > > Yes, I check that, it works > > it is the same as your case (H atom with local pseudopotential). > Are you by any chance compiling with g95? > > P. > --- > Paolo Giannozzi, Dept of Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Sincerely yours *Alexander G. Kvashnin* Second year of master degree study Moscow Institute of Physics and Technology http://mipt.ru/ 141700, Institutsky lane 9, Dolgoprudny, Moscow Region, Russia Junior research scientist Technological Institute for Superhard and Novel Carbon Materials http://www.ntcstm.troitsk.ru/ 142190, Central'naya St. 7a, Troitsk, Moscow Region, Russia -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111005/47f03a18/attachment.htm
[Pw_forum] nspin=1 in NEB calculation
Dear QE users: I was wondering once i set nspin=1, do i have to settot_magnetization? In my calculation, i was going to perform a geometry relaxation on a cluster model. Then I will search the transition state by the NEB calculation. The system is of even number of electrons. The transition state probably involve free radical. So I want to switch on the spin, then let the system determine the spin in SCF cycle. When I set nspin=1, the pw.x program require me the tot_magnetization. Since I just move from siesta to QE, the former only need to set spin_polarized true. So I was a little confused about the setting in QE. How could I do? Thanks for your help in advance. regards Jinghui
[Pw_forum] nspin=1 in NEB calculation
Dear Jinghui, > I was wondering once i set nspin=1, do i have to settot_magnetization? do you mean "nspin=2"? This is indeed the option for a spin-polarized (collinear) calculation, see Doc/INPUT_PW.txt In that case, yes, you have to specify the starting magnetization of the system (there are a number of ways, again have a look to Doc/INPUT_PW.txt). And yes, the default is different from SIESTA where -forbid me, I'm not experienced of that code- imposing "spin_polarized true" implies by default a ferromagnetic starting point. HTH, Guido PS As for NEB, keep in mind that if the magnetization of your system is crucially depending on coordinates (as an example, if your transition state is magnetic but the initial and final states are not), then you might have some difficulty in imposing the true magnetized state for some image in the path, because the starting charge density might be extrapolated from previous steps where the system is not magnetic. In that case, you could either continue the calculation but restarting from atomic charges, or replace that charge from one of a separate, controlled SCF calculation. -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca via Cozzi 53, 20125 Milano, Italy
[Pw_forum] server maintenance
Dear all, this afternoon there will be probably some connection problems with the Quantum ESPRESSO web page due to server maintenance. thank you for your comprehension Layla -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111005/93e4798f/attachment.htm
[Pw_forum] RE : how to calculate magnetic moment on each atoms
You can use projwfc.x to obtain a lowdin projection onto atomic like wavefunctions of the electronic density. You will obtain both local integrated quantities (local charges and moments) and local density of states on each atom and orbital. cyrille = Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay fax : +33 (0)1 69 08 84 46 IRAMIS, SPCSI, Bat. 462 email cyrille.barreteau at cea.fr 91191 Gif sur Yvette Cedex FRANCE Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ == Message d'origine De: pw_forum-bounces at pwscf.org de la part de patriot pershing Date: mer. 05/10/2011 09:06 ?: Pw_forum at pwscf.org Objet : [Pw_forum] how to calculate magnetic moment on each atoms dear any one: i have performed scf calculations for Ferromagnetic (FM) and anti-ferromagnetic (AFM) state of C doped ZnO and i would known how to calculate the magnetic moment on each atoms in my supercell as well as electronic charge density for the spin up and down best regards -- next part -- A non-text attachment was scrubbed... Name: not available Type: application/ms-tnef Size: 3179 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20111005/85bc4928/attachment-0001.bin
[Pw_forum] how to calculate magnetic moment on each atoms
dear any one: i have performed scf calculations for Ferromagnetic (FM) and anti-ferromagnetic (AFM) state of C doped ZnO and i would known how to calculate the magnetic moment on each atoms in my supercell as well as electronic charge density for the spin up and down best regards -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111005/e05f3adb/attachment.htm
[Pw_forum] Issue with phonon calculation on supercell.
Dear all, I'm attempting to compute phonon at gamma point of a 2x2x2 crystal structure but I get the error bellow : *.* Atomic displacements: There are 192 irreducible representations Representation 1 1 modes - To be done Representation 2 1 modes - To be done ** Representation 191 1 modes - To be done Representation 192 1 modes - To be done Alpha used in Ewald sum = 2.8000 PHONON : 51m 2.98s CPU51m13.49s WALL Electric Fields Calculation %% from calbec : error # 1 size mismatch %% stopping ... Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Signal 15 received. Here is my input phonons tr2_ph=1.0d-14, prefix='S007__086_B4N4.vcrelax.vcrelax_2x2x2', epsil=.true., amass(1)=10.811000, amass(2)=14.006700, outdir='./SCF_PH', fildyn='S007__086_B4N4.vcrelax.vcrelax_2x2x2.dynG', / 0.0 0.0 0.0 What sounds weird to me is that I don't have any problem when I perform the same calculation on the unit cell, I mean the 1x1x1 structure. Before running ph.x I do a regular scf calculation at gamma point only which ends normally: K_POINTS automatic 1 1 1 0 0 0 I generate my supercell from the optimized unit cell and do not optimized it again due to time consuming. I don't have much experience in phonon calculations so any hits are welcome. Thank you, ?ric. -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <http://www.linkedin.com/pub/%C3%A9ric-germaneau/30/931/986> Graduate University of Chinese Academy of Sciences College of Physical Sciences Yuquan Road 19A Beijing 100049 China /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/20111005/c2c5a07f/attachment.htm
[Pw_forum] how to calculate magnetic moment on each atoms
Hi Patriot, if you want to get the magnetic moment per atom just add the variable "report = 1" in , please read the QE manual. Best PhD stud Arles V. Gil Rebaza IFLP - Argentina 2011/10/5 patriot pershing > dear any one: > i have performed scf calculations for Ferromagnetic (FM) and > anti-ferromagnetic (AFM) state of C doped ZnO and i would known how to > calculate the magnetic moment on each atoms in my supercell as well as > electronic charge density for the spin up and down > best regards > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###-> Arles V. <-### -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111005/faead63a/attachment.htm
[Pw_forum] problem in vc-relax
On Oct 4, 2011, at 23:03 , Alexander G. Kvashnin wrote: > Yes, I check that, it works it is the same as your case (H atom with local pseudopotential). Are you by any chance compiling with g95? P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
