[Pw_forum] cannot allocate memory error
On Sep 3, 2011, at 5:36 PM, Elie Moujaes wrote: > Thanks a lot for the reply ..I was trying to gain some time as I am running > other programs on the server at Uni. I guess I will have to do things step by > step that's a very good idea ;-) take care - SB > > Thanks again > > Elie --- 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110903/4bb201c8/attachment.htm
[Pw_forum] cannot allocate memory error
Thanks a lot for the reply ..I was trying to gain some time as I am running other programs on the server at Uni. I guess I will have to do things step by step Thanks again Elie > From: ttduyle at gmail.com > Date: Sat, 3 Sep 2011 11:30:00 -0400 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] cannot allocate memory error > > On Sat, Sep 3, 2011 at 11:23 AM, Elie Moujaes > wrote: > > Dear all, > > I am having a problem when I am running a scf calculation for a 72-atom > > supercell of Carbon grain boundaries. The calculations start and then after > > a few minutes stop with the following error: > > Operating system error: Cannot allocate memory > > operating system error: cannot allocate memory > > out of memory > > Can anyone tell me what is going on? I am not sure if it is really a memory > > problem or something else? > Yes. It said that. Your system is quite large for running on a > personal desktop. Check output to see how much memory you need for > this system. > -- > Duy Le > PhD Candidate > Department of Physics > University of Central Florida. > > "Men don't need hand to do things" > ___ > 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/20110903/f4e56844/attachment-0001.htm
[Pw_forum] cannot allocate memory error
Dear all, I am having a problem when I am running a scf calculation for a 72-atom supercell of Carbon grain boundaries. The calculations start and then after a few minutes stop with the following error: Traceback: not available, compile with -ftrace=frame or -ftrace=fullOperating system error: Cannot allocate memory Memory allocation failed on my desktop at work. I have the espresso-4.2 there. On my laptop at home (where I have downloaded the latest espresso-4.3.2 version). Now I am getting the error : operating system error: cannot allocate memoryout of memory Can anyone tell me what is going on? I am not sure if it is really a memory problem or something else? Thanks Elie MoujaesUniversity of NottinghamNG7 2RDUK -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110903/f915da4d/attachment.htm
[Pw_forum] Method of computing static dielectric constant of materials
I forgot to add the affiliation in my previous post. Correcting myself, and regret any inconvenience. -- Forwarded message -- From: Rajan Pandey Date: Sat, Sep 3, 2011 at 4:13 PM Subject: Method of computing static dielectric constant of materials To: PWSCF Forum Dear Quantum Espresso community, I am trying to compute the static dielectric constant of materials using the methodology as implemented in CP code (part of the Quantum Espresso). The method is explained in the example30 of Quantum Espresso distribution. The system discussed is MgO, Ref: P.Umari and A.Pasquarello, Physical Review Letters, 89, p.157602 (2002). The example30 mentioned above has following note: "NOTE: the electronic dipole is defined modulo a factor (2*L=31.824i a.u., during the MD simulation the term "ln det S" changes the Riemann plane, this must be taken into account when addressing the electronic dipole." The above statement is given in the context of a cubic supercell with length L containing 64 atoms of MgO. I am studying a well known system, SiO2 (alpha quartz) for sanity check. I am simulating SiO2 in a 1x1x2 trigonal supercell (18 atoms) as well as in an orthorhombic (in alpha quartz case it will be tetragonal because a = b ) supercell. The ambiguity is that when I use the formula along with the "NOTE" of example30 in Quantum Espresso, mentioned above, I get wrong results for static dielectric constant. However, when I do not use the "NOTE" mentioned above, and by using the formula described in example30, I get the simulated value close to the experimental static dielectric constant of SiO2. This means that the method works for non-cubic unit cells too. I am not able to understand the role of the point mentioned in the NOTE (above) in general, when the formula described in example30 (reiterated below), seems to work. The difference d_Eps between static and high-frequency dielectric constant is given by: d_Eps=4*pi*(D2_el + D2_ion - D1_el - d1_ion)/(0.001 a.u. * Omega) D1(2)_el = electronic contribution of the dipole at the beginning (end) of the relaxation. D1(2)_ion = ionic contribution of the dipole at the beginning (end) of the relaxation. Omega = supercell volume I shall appreciate any comments from community members. Thanks, and regards, Rajan Rajan K. Pandey, Ph.D. Advisory Research Engineer, Semiconductor Research & Development Center India Systems & Technology Engineering Lab IBM India Pvt. Ltd. MD3 1F B354 Manyata Embassy Business Park Nagawara, Outer Ring Road Bangalore - 560045, India Phone: +91-80-28061262 Mobile: +91-9901850981 Email: rajapand at in.ibm.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110903/dc20ec01/attachment.htm
[Pw_forum] Method of computing static dielectric constant of materials
Dear Quantum Espresso community, I am trying to compute the static dielectric constant of materials using the methodology as implemented in CP code (part of the Quantum Espresso). The method is explained in the example30 of Quantum Espresso distribution. The system discussed is MgO, Ref: P.Umari and A.Pasquarello, Physical Review Letters, 89, p.157602 (2002). The example30 mentioned above has following note: "NOTE: the electronic dipole is defined modulo a factor (2*L=31.824i a.u., during the MD simulation the term "ln det S" changes the Riemann plane, this must be taken into account when addressing the electronic dipole." The above statement is given in the context of a cubic supercell with length L containing 64 atoms of MgO. I am studying a well known system, SiO2 (alpha quartz) for sanity check. I am simulating SiO2 in a 1x1x2 trigonal supercell (18 atoms) as well as in an orthorhombic (in alpha quartz case it will be tetragonal because a = b ) supercell. The ambiguity is that when I use the formula along with the "NOTE" of example30 in Quantum Espresso, mentioned above, I get wrong results for static dielectric constant. However, when I do not use the "NOTE" mentioned above, and by using the formula described in example30, I get the simulated value close to the experimental static dielectric constant of SiO2. This means that the method works for non-cubic unit cells too. I am not able to understand the role of the point mentioned in the NOTE (above) in general, when the formula described in example30 (reiterated below), seems to work. The difference d_Eps between static and high-frequency dielectric constant is given by: d_Eps=4*pi*(D2_el + D2_ion - D1_el - d1_ion)/(0.001 a.u. * Omega) D1(2)_el = electronic contribution of the dipole at the beginning (end) of the relaxation. D1(2)_ion = ionic contribution of the dipole at the beginning (end) of the relaxation. Omega = supercell volume I shall appreciate any comments from community members. Thanks, and regards, Rajan -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110903/eee0c9e2/attachment.htm
[Pw_forum] Wannier90, question about units in seedname_hr.dat
Dear Prof. Giannozzi Thank you very much for the answer, I thought QE and W90 shared the mailing list, I will try in W90's, thanks again, -- ? Julen Iba?ez Azpiroz Materia Kondentsatuaren Fisika Saila Zientzia eta Teknologia Fakultatea Euskal Herriko Unibertsitatea 644 Posta Kutxatila, 48080 Bilbo, Spain Telefonoa: +34 946015326 Mail: jibanez008 at ikasle.ehu.es -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110903/55d6277d/attachment.htm
[Pw_forum] cannot allocate memory error
On Sat, Sep 3, 2011 at 11:23 AM, Elie Moujaes wrote: > Dear all, > I am having a problem when I am running a scf calculation for a 72-atom > supercell of Carbon grain boundaries. The calculations start and then after > a few minutes stop with the following error: > Operating system error: Cannot allocate memory > operating system error: cannot allocate memory > out of memory > Can anyone tell me what is going on? I am not sure if it is really a memory > problem or something else? Yes. It said that. Your system is quite large for running on a personal desktop. Check output to see how much memory you need for this system. -- Duy Le PhD Candidate Department of Physics University of Central Florida. "Men don't need hand to do things"
[Pw_forum] Problem with Bi2Se3 SCF converge
Dear Wu ! Can you please paste your complete input file so that we can take a look and may be able to tell where is the problem. On Sat, Sep 3, 2011 at 6:36 AM, WF wrote: > Dear Mohnish: >Thanks for our advices. I tried beta = 0.1 and 0.2, and those > message is postponed to 100+ iteration, but the convergence still cannot be > achieved. > > > On Fri, Sep 2, 2011 at 11:45 AM, mohnish pandey > wrote: > > Try reducing "beta" > > >On Wed, Aug 31, 2011 at 8:07 AM, WF wrote: > > > Hello everyone, > > > > I am doing calculation of Bi2Se3 with vdW-DF functional, but > > it really hard to converge. After several iterations it keeps to > > prompt things > > like: > > > > ** ** > > > > iteration # 58 ecut=60.00 Ry beta=0.70 > > > > CG style diagonalization > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 2 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 2 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 1 eigenvalues not converged > > > > c_bands: 2 eigenvalues not converged > > > > c_bands: 2 eigenvalues not converged > > > > c_bands: 2 eigenvalues not converged > > > > c_bands: 2 eigenvalues not converged > > > > > > > > and will not converge in 1000 iteration. > > > > ** ** > > > > But the calculation of LDA and PBE can converge, however. All > > pseudo-potential is generated by ld1.x with same parameters except > > functional. > > > > ** ** > > > > I have tried to change some parameter in SCF but it doesn?t > > seem to be helpful. Is there any suggestion for this problem? > > > > ** ** > > > > Thanks. > > > > ** ** > > > > F,Wu > > > > ** ** > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > - > Regards > > --- > F, Wu > College of Chemistry and Molecular Engineering > Peking University > -- > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110903/6894c488/attachment.htm
[Pw_forum] Problem with Bi2Se3 SCF converge
Dear Mohnish: Thanks for our advices. I tried beta = 0.1 and 0.2, and those message is postponed to 100+ iteration, but the convergence still cannot be achieved. On Fri, Sep 2, 2011 at 11:45 AM, mohnish pandey wrote: > Try reducing "beta" >On Wed, Aug 31, 2011 at 8:07 AM, WF wrote: > Hello everyone, > > I am doing calculation of Bi2Se3 with vdW-DF functional, but > it really hard to converge. After several iterations it keeps to > prompt things > like: > > ** ** > > iteration # 58 ecut=60.00 Ry beta=0.70 > > CG style diagonalization > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 1 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > c_bands: 2 eigenvalues not converged > > > > and will not converge in 1000 iteration. > > ** ** > > But the calculation of LDA and PBE can converge, however. All > pseudo-potential is generated by ld1.x with same parameters except > functional. > > ** ** > > I have tried to change some parameter in SCF but it doesn?t > seem to be helpful. Is there any suggestion for this problem? > > ** ** > > Thanks. > > ** ** > > F,Wu > > ** ** > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > - Regards --- F, Wu College of Chemistry and Molecular Engineering Peking University --
[Pw_forum] total force and number of k-points
Professor Giannozzi, Thanks a lot for your reply. Elie > From: giannozz at democritos.it > Date: Fri, 2 Sep 2011 22:55:25 +0200 > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] total force and number of k-points > > > On Sep 2, 2011, at 15:54 , Elie Moujaes wrote: > > > I have a simple question: does the total force acting > > on a system depend on the number of k-points used? > > not sure what you mean by "total force", but forces on > atoms depend upon the number of k-points, for sure > > > That is in my scf calculation I am using a grid of 4x4x1 > > for my system whereas the grid must be denser if phonon > > calculations are taking place I am using 8x8x1. Do I get > > different total force acting on the system and does it mean > > I have to relax the crystal twice one for an scf calculation > > and another for a phonon calculation? > > in principle a system should be relaxed for the same set of > parameters (cutoff, k-points) that are used in the subsequent > phonon calculation. The difference might be small enough to > be negligible, but this is something that should be checked. > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > 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 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110903/fce43158/attachment.htm
