[Pw_forum] Problem using SGE
Dear Axel, I am happy to hear from you. It is most probable to be so because when I used the "top" command on each of the involved nodes, the memory usage was different for them. How can I use these distributed memories such that the loads are more or less equal? Should I use the fill_up style in sge as round-robin? Bests, mahmoud are you sure you're not simply running out of memory and driving the machines to swap until they give up? axel. > Any comment is highly appreciated. > > Best regards, > Mahmoud Payami > > > Mahmoud Payami > Physics Group, AEOI, > Tehran-Iran > > Email: mpayami at aeoi.org.ir > Phone: +98 (0) 21 82064393 > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA. ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] Problem using SGE
Dear QE users, I am using sge for running a parallel job. My "file.qsub" contains the following lines: -- #!/bin/bash # #$ -cwd #$ -j y #$ -S /bin/bash /opt/openmpi/bin/mpirun /opt/qe/bin/pw.x -npool 2 -ndiag 16 < /home/mahmoud/file.in -- Then I use the orte parallel env and use the command: qsub -V -pe orte 32 file.qsub Everything is ok until the first david diagonalization during which the load on some nodes increases the number of processors (that is, the node has totally 8 cores but the load shows at the crash time to be more than 16) , and then those nodes hangup. Any comment is highly appreciated. Best regards, Mahmoud Payami Mahmoud Payami Physics Group, AEOI, Tehran-Iran Email: mpayami at aeoi.org.ir Phone: +98 (0) 21 82064393 -- -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120221/60732863/attachment.htm
[Pw_forum] units of psi in e-ph coupling matrix element
Dear users and developers, The e-ph coupling matrix element (g) has the units of 'energy (eV or Ry)' in the literature. But from the expression for calculating the e-ph coupling matrix element, i obtained the unit of 'energy per unit volume' for g assuming the term psi has the unit of 1/sqrt(volume). (since psi^2 ~ probability density from quantum mechanics). I am confused about this. Do i have to multiply it with volume or is psi assumed to be dimensionless? Can someone please correct me where i was wrong? Thanks Ajit
[Pw_forum] Defect charge transition levels in semiconductors
Dear QE users, I am interested in charge transition levels in defect calculations. I have manged to calculate defect formation energies for neutral and charged states but now I want to calculate the caharge transition levels according to methods proposed by C. G. van de Walle in J. Appl. Phys. *95*, 3851 (2004); http://dx.doi.org/10.1063/1.1682673<http://link.aip.org/link/doi/10.1063/1.1682673>. I have seen form previous works using HSE that this can be done but since hybrids as implemented in Quantum ESPRESSO cannot do band structure calculations yet I wanted to request for assistance on nhow to get the the band gaps using HSE in Quantum ESPRESSO and also the fermi level. I am also aware that there is way of getting the band gap from the KS energy levels which are the outputs of a pw.x scf calculation. looking at the out put file there is this section k =-0.5000-0.5000-0.2500 ( 6120 PWs) bands (ev): -3.6572 -3.6572 -3.6572 -3.6572 -3.6571 -3.6571 -3.6570 -3.6570 -0.2803 -0.2803 -0.2802 -0.2802 -0.2802 -0.2802 -0.2802 -0.2802 3.6306 3.6306 3.6306 3.6306 3.6306 3.6306 3.6307 3.6307 4.8511 4.8511 4.8512 4.8512 4.8514 4.8514 4.8514 4.8514 8.3219 8.3219 8.3219 8.3219 8.3221 8.3221 8.3221 8.3221 9.6199 9.6199 9.6200 9.6200 9.6200 9.6200 9.6200 9.6200 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 13.8132 13.8132 13.8133 13.8133 13.8133 13.8133 13.8133 13.8133 are these the KS energy levels in EPRESSO? Kind Regards == OUMA, Cecil Naphtaly Moro PhD. Student Physics Department, University of Pretoria, South Africa Private bag X20 Hatfield Pretoria 0028 Office 5-61, NW-1 Building Cell: +27 721385182 == "Clouds are not spheres, mountains are not cones, coastlines are not circles,and bark is not smooth, nor does lightning travel in a straight line." - Benoit Mandelbrot * The more progress physical sciences make, the more they tend to enter the domain of mathematics, which is a kind of centre to which they all converge. We may even judge the degree of perfection to which a science has arrived by the facility with which it may be submitted to calculation. Quoted in E Mailly, **Eulogy on Quetelet 1874 * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120221/2f3eafa4/attachment.htm
[Pw_forum] Defect charge transition levels in semiconductors
Dear naphtaly yes the output of pw are the KS levels. best regards Layla 2012/2/21 naphtaly moro > Dear QE users, > I am interested in charge transition levels in defect calculations. I have > manged to calculate defect formation energies for neutral and charged > states but now I want to calculate the caharge transition levels according > to methods proposed by C. G. van de Walle in J. Appl. Phys. *95*, 3851 > (2004); > http://dx.doi.org/10.1063/1.1682673<http://link.aip.org/link/doi/10.1063/1.1682673>. > > > I have seen form previous works using HSE that this can be done but since > hybrids as implemented in Quantum ESPRESSO cannot do band structure > calculations yet I wanted to request for assistance on nhow to get the the > band gaps using HSE in Quantum ESPRESSO and also the fermi level. > > I am also aware that there is way of getting the band gap from the KS > energy levels which are the outputs of a pw.x scf calculation. looking at > the out put file there is this section > > k =-0.5000-0.5000-0.2500 ( 6120 PWs) bands (ev): > > -3.6572 -3.6572 -3.6572 -3.6572 -3.6571 -3.6571 -3.6570 -3.6570 > -0.2803 -0.2803 -0.2802 -0.2802 -0.2802 -0.2802 -0.2802 -0.2802 > 3.6306 3.6306 3.6306 3.6306 3.6306 3.6306 3.6307 3.6307 > 4.8511 4.8511 4.8512 4.8512 4.8514 4.8514 4.8514 4.8514 > 8.3219 8.3219 8.3219 8.3219 8.3221 8.3221 8.3221 8.3221 > 9.6199 9.6199 9.6200 9.6200 9.6200 9.6200 9.6200 9.6200 > 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 9.9121 > 13.8132 13.8132 13.8133 13.8133 13.8133 13.8133 13.8133 13.8133 > > are these the KS energy levels in EPRESSO? > > Kind Regards > == > OUMA, Cecil Naphtaly Moro > PhD. Student > Physics Department, University of Pretoria, South Africa > Private bag X20 > Hatfield > Pretoria > 0028 > Office 5-61, NW-1 Building > Cell: +27 721385182 > == > "Clouds are not spheres, mountains are not cones, coastlines are not > circles,and bark is not smooth, nor does lightning travel in a straight > line." - Benoit Mandelbrot * > > The more progress physical sciences make, the more they tend to enter the > domain of mathematics, which is a kind of centre to which they all > converge. We may even judge the degree of perfection to which a science has > arrived by the facility with which it may be submitted to calculation. > Quoted in E Mailly, **Eulogy on Quetelet 1874 * > > > ___ > 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/20120221/4aea40f9/attachment.htm
[Pw_forum] Problem using SGE
On Tue, Feb 21, 2012 at 3:55 AM, Mahmoud Payami wrote: > Dear QE users, > > I am using sge for running a parallel job. > My "file.qsub" contains the following lines: > -- > #!/bin/bash > # > #$ -cwd > #$ -j y > #$ -S /bin/bash > /opt/openmpi/bin/mpirun /opt/qe/bin/pw.x -npool 2 -ndiag 16 < > /home/mahmoud/file.in > -- > Then I use the orte parallel env and use the command: > qsub -V -pe orte 32 file.qsub > Everything is ok until the first david diagonalization during which the load > on some nodes increases the number of processors (that is,?the node has > totally 8 cores but the load shows at the crash time to be more than 16)?, > and then those nodes hangup. are you sure you're not simply running out of memory and driving the machines to swap until they give up? axel. > Any comment is highly appreciated. > > Best regards, > ? Mahmoud Payami > > > Mahmoud Payami > Physics Group, AEOI, > Tehran-Iran > > Email: mpayami at aeoi.org.ir > Phone: +98 (0) 21 82064393 > -- > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer akohlmey at gmail.com ?http://goo.gl/1wk0 College of Science and Technology Temple University, Philadelphia PA, USA.
[Pw_forum] about PWCOND
PWscf authors and users: I want to find answers to the following questions about PWCOND because I am new PWCOND user. 1. Does nonequilibrium Greens function employed in PWCOND? Or, the effective potential in scattering region is self-consistently obtained or from the effective potential from scattering region SCF calculation? In my opinion, effective potential is not self-consistently obtained.2. Is PWCOND applicable to finite-voltage case? In my opinion, it can not. best wishes,Yun-Peng -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120221/78903850/attachment.htm
[Pw_forum] LATTICE PARAMETER FOR InAs/GaAs QUANTUM DOT
You can find structure information here: http://rruff.geo.arizona.edu/AMS/amcsd.php -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-02-21 01:51:10,"michael onyeaju" wrote: Dear Q.E User I am currently working on strained InAs spherical quantum dot emberded in GaAs substrate but find it difficult to get the number of atom per unit cell (the lattice parameter), please can some one help me out Onyeaju, Michael Department of Physics, Faculty of Science, University of Port Harcourt Phone:+2348068118468 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120221/d167f530/attachment.htm
