[Pw_forum] Insufficient q-points be calculated by phonon calculation
Dear Lorenzo In *.dyn0, as a ph.x output file, 16 points have been selected from my 6*6*6 chosen grid. But I get just *.dyn1-9. On the other word calculations are done just for 9 q-points. If any more details are needed, please notify me. Thanks -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110525/cfb75ac6/attachment.htm
[Pw_forum] Insufficient q-points be calculated by phonon calculation
Dear all I have chosen a grid of 6*6*6 q-points for phonon frequencies calculation. Code selected 16 points but calculations are done just for 9 points. I don't know why. Any suggestion? Thanks -- == Seyed Mojtaba Rezaei Sani Computational Condensed Matter Research Lab Physics Department, Isfahan University of Technology 84156-83111 Isfahan, Iran Tel Lab: +98 311 391 3731 s.rezaeisani at ph.iut.ac.ir === -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110525/fec131fd/attachment.htm
[Pw_forum] Single point energy calculation within PWSCF.
On 05/25/2011 01:15 AM, mohnish pandey wrote: > Dear Hongsheng! > The flag is "calculation" = 'scf' for single point energy > calculation. But I will suggest you if you want to test the > convergence for structure then you must relax the atomic position as > well as cell volume, because the single point energy calculation will > not relax the stress and forces. So for bulk structures "calculation = > 'vc-relax' is the way to test the convergence with respect to energy, > because that will release the stress and forces in the system. I hope > it helps. Feel free to ask any doubt further. 1- What do you mean by saying "for bulk structures", do you mean 3D, other than 2D/1D/0D case? If so, what should I use for the non-bulk structures, in this case, if I want to determine the convergence for structure, the single point calculation is enough? 2- If I can run a series of single-point energy calculations w.r.t different cut-off energies, k-point samplings, fine grids, cell size, and etc. Then look for when the energies, forces and stresses are all converged adequately. In this way, I'll achieve the same aim as 'vc-relax' done for me, am I right? I mean, if the energy, forces and stresses are all accurately converged based on a series of single-point energy calculations, then the final structure will also be accurate. Regards. -- Hongsheng Zhao School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
[Pw_forum] Insufficient q-points be calculated by phonon calculation
In data 25 maggio 2011 alle ore 21:02:57, Seyed Mojtaba Rezaei Sani ha scritto: > In *.dyn0, as a ph.x output file, 16 points have been selected from my > 6*6*6 > chosen grid. But I get just *.dyn1-9. On the other word calculations are > done just for 9 q-points. If any more details are needed, please notify > me. Dear Seyed, it could be anything, from you not just finding the files to crash in the code or a time limit in your computing hardware. Keep in mind that nobody in this forum knows what is going on in you computer. You MUST provide at the very least the input and output of your job, otherwise we can only guess. As a side note: asking a good question takes a lot of time, often more times that it takes to give a good answer. If it takes you only 30 seconds to write your email it is very unlikely to contain any good question. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] Single point energy calculation within PWSCF.
Dear Hongsheng Zhao > 2- If I can run a series of single-point energy calculations w.r.t > different cut-off energies, k-point samplings, fine grids, cell size, > and etc. Then look for when the energies, forces and stresses are all > converged adequately. In this way, I'll achieve the same aim as > 'vc-relax' done for me, am I right? I mean, if the energy, forces and > stresses are all accurately converged based on a series of single-point > energy calculations, then the final structure will also be accurate. I was thinking that you were trying to optimize the calculation parameters however with this post I am lost.I will give a generic answer: Before starting to work on a system, you need to optimize the calculation parameters, much like an experimentalist optimizing their machine set up before an experiment. You need to make sure that what you will get, once you do the desired calculation, (like a desired experiment) would be sensible data. This is a preparation scheme _before_ the actual calculations. In this preparation process, you need to check the convergence of energy, and/or forces, pressure etc, basically whatever interests you, or whatever the interested property is sensitive to. And by convergence, I mean convergence with respect to calculation parameters: ecutwfc/rho ; kpoints ; smearing for metals; box size for isolated systems, convergence thresholds etc ..again, whatever is relevant. Once you know the optimum values for these parameters, you can do some applications: One of them might be finding the equilibrium lattice parameter. If so, now you can run a "vc-relax" calculation to get the zero pressure structure.. Hope this made any sense and didnt confuse you even more. cheers, emine kucukbenli, phd student, sissa, italy SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
[Pw_forum] Insufficient q-points be calculated by phonon calculation
In data 25 maggio 2011 alle ore 20:27:37, Seyed Mojtaba Rezaei Sani ha scritto: > I don't know why. Any suggestion? Dear Seyed, please provide more detail if you want a serious response. best regards -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
[Pw_forum] Quantum Espresso v.4.3.1
Version 4.3.1 of the Quantum ESPRESSO distribution is available for download from the website http://www.quantum-espresso.org and http://www.qe-forge.org. This release fixes several bugs and contains the following improvements over version 4.3: * Effective Screening Medium (Otani and Sugino PRB 73 115407 (2006) * CP: faster implementation of LDA+U * A new, improved version of GIPAW is available as a separate package, that can be downloaded from http://qe-forge.org/frs/?group_id=37 For a list of bug fixes, see file Doc/release-notes. Note that the source repository has been moved to svn; the GPU- enabled beta release of PWscf is available as a svn branch, that can be downloaded using: svn checkout svn://scm.qe-forge.org/scmrepos/svn/q-e/branches/ espresso-PRACE Everybody who is using the Quantum ESPRESSO distribution is encouraged to upgrade and to report problems to the mailing list. The Quantum ESPRESSO group --- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy --- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
[Pw_forum] K point in matdyn.x
Dear Mahdi, Your answer lies here: http://www.democritos.it/pipermail/pw_forum/2011-May/020576.html On Wed, May 25, 2011 at 6:37 PM, Mahdi Mirnezhad wrote: > Dear All, > I want to calculate the phonon dispersion-relation with matdyn.x. What > is the unit of q-points in this code (tpiba, crystal, tpiba-b, > crystal-b)?? > Best Regards, > > Mahdi Mirnezhad, > Guilan University, Rasht, Iran. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110525/a860cf95/attachment.htm
[Pw_forum] Minor problem in tests and cptests scripts for QE 4.3
On May 25, 2011, at 17:56 , Duy Le wrote: > But it is weird. QE does not take TMP_DIR or PSEUDO_DIR it uses ESPRESSO_PSEUDO and ESPRESSO_TMPDIR, if defined and not overridden by input variables 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] Minor problem in tests and cptests scripts for QE 4.3
On May 25, 2011, at 11:37 , Cristian Degli Esposti Boschi wrote: > Am I missing something or is it a minor problem with the scripts? or maybe your are using some weird machine that does not honor "getenv". One such machine I known is IBM BG. PS: post from the same e-mail you used to register or else your messages will not go through 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] Pseudo-potential testing
Dear Dr. Paolo Giannozzi, I'm so sorry I got your name wrong on the last email. Please forgive my mistake. Sincerely, Tram Bui On Wed, May 25, 2011 at 5:00 PM, Tram Bui wrote: > Dear Paul, >In the file that I have attached here (Paul's note on PP > generation), under section 3.10: checking for transferability, you have > mentioned about the:"The error on total energy di?erences > between PP and AE results gives a feeling on how good the PP is." Do you > mean the difference in AE and PP eigenvalues? because I saw the Etot and > Etotps are huge difference but their eigenvalue (e, Ry) are closed. > > Dear QE users, > I'm trying to test the Cs' US PP with reference configuration of :[Xe] > 6s1 5d0 6p0. To test the PP, I'm using these five configuration (just by > guessing): > configts(1)= '6s1 6p0 5d0' > configts(2)= '6s0.5 6p0.5 5d0' > configts(3)= '6s0.5 6p0 5d0.5' > configts(4)= '6s0 6p1 5d0' > configts(5)= '6s0 6p0 5d1' > My questions are: > - how to choose the configurations for PP testing based on the reference > one? is there a strategy or some sort? > - how many configurations are enough for the test? > > Thank you very much, > > Tram Bui > > M.S. Materials Science & Engineering > trambui at u.boisestate.edu > > -- Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110525/02a8e426/attachment.htm
[Pw_forum] Pseudo-potential testing
Dear Paul, In the file that I have attached here (Paul's note on PP generation), under section 3.10: checking for transferability, you have mentioned about the:"The error on total energy di?erences between PP and AE results gives a feeling on how good the PP is." Do you mean the difference in AE and PP eigenvalues? because I saw the Etot and Etotps are huge difference but their eigenvalue (e, Ry) are closed. Dear QE users, I'm trying to test the Cs' US PP with reference configuration of :[Xe] 6s1 5d0 6p0. To test the PP, I'm using these five configuration (just by guessing): configts(1)= '6s1 6p0 5d0' configts(2)= '6s0.5 6p0.5 5d0' configts(3)= '6s0.5 6p0 5d0.5' configts(4)= '6s0 6p1 5d0' configts(5)= '6s0 6p0 5d1' My questions are: - how to choose the configurations for PP testing based on the reference one? is there a strategy or some sort? - how many configurations are enough for the test? Thank you very much, Tram Bui M.S. Materials Science & Engineering trambui at u.boisestate.edu -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110525/6a5d52b6/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: pseudo-gen.pdf Type: application/pdf Size: 140764 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110525/6a5d52b6/attachment-0001.pdf
[Pw_forum] installing QE
Well, just take a look here <http://www.mcs.anl.gov/research/projects/mpich2/> or here <http://www.open-mpi.org/>. I built it long time ago, I remember that was not difficult. Check whether there is mpich2 or open-mpi package for your distro. Remember that you have OpenMP on your machine ?ric. On 05/25/2011 02:27 AM, vicky singh wrote: > Dear Eric > Thanks a lot for your suggestion. Can you let me know that if mpich is > not there can it be installed. > > vicky singh > > On Wed, May 25, 2011 at 10:42 PM, Eric Germaneau > mailto:germaneau at gucas.ac.cn>> wrote: > > Hey Vicky, > > if mpich (for instance) is installed, it will automatically detect it. > Then you will have to do > > mpiexec -n 4 path_to_qe_exec < input_file > out_file > > in order to use the 4 cores. > Note that this is well documented in the examples. > > The other solution is to build QE with OpenMP, but I have not > really tried. > Well, the only one tentative I did was unsuccessful. > > Hope it helps, > > ?ric. > > > On 05/25/2011 12:55 AM, vicky singh wrote: >> Hi >> I have recently got a new system with i5 processor. Since it has >> 4 processor how can i install QE such that i can run parallel >> processing. Documentation says just to use ./configure and make >> to be done for compiling. will these command when run will >> consider the system configuration and install parallel version. >> >> Thanks for suggestion in advance. >> >> Vicky singh >> research student >> Bangalore >> >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >> http://www.democritos.it/mailman/listinfo/pw_forum > > -- > /Be the change you wish to see in the world > / ? Mahatma Gandhi ? > > Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> > > College of Physical Sciences > Graduate University of Chinese Academy of 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 / > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / ? Mahatma Gandhi ? Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of 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/20110525/2e4b2732/attachment-0001.htm
[Pw_forum] installing QE
Thanks a lot. On Wed, May 25, 2011 at 1:08 PM, Sanjeev Gupta wrote: > Dear Vicky > > Go in download package manager and just "type" there "mpich" , it will find > the required files, which you install. It is very easy now. Thanks to > developer for hard effort to make it easy. After installation of mpich, then > you configure as you said before in mail. it will work fine. > > > Best > Sanjeev > Dept. of Phys. > Bhavnagar University > > > > > On Thu, May 26, 2011 at 12:14 AM, Eric Germaneau gucas.ac.cn>wrote: > >> Well, just take a look >> here<http://www.mcs.anl.gov/research/projects/mpich2/>or >> here <http://www.open-mpi.org/>. >> I built it long time ago, I remember that was not difficult. >> Check whether there is mpich2 or open-mpi package for your distro. >> Remember that you have OpenMP on your machine >> >> ?ric. >> >> >> >> On 05/25/2011 02:27 AM, vicky singh wrote: >> >> Dear Eric >> Thanks a lot for your suggestion. Can you let me know that if mpich is not >> there can it be installed. >> >> vicky singh >> >> On Wed, May 25, 2011 at 10:42 PM, Eric Germaneau > gucas.ac.cn>wrote: >> >>> Hey Vicky, >>> >>> if mpich (for instance) is installed, it will automatically detect it. >>> Then you will have to do >>> >>> mpiexec -n 4 path_to_qe_exec < input_file > out_file >>> >>> in order to use the 4 cores. >>> Note that this is well documented in the examples. >>> >>> The other solution is to build QE with OpenMP, but I have not really >>> tried. >>> Well, the only one tentative I did was unsuccessful. >>> >>> Hope it helps, >>> >>> ?ric. >>> >>> >>> On 05/25/2011 12:55 AM, vicky singh wrote: >>> >>> Hi >>> I have recently got a new system with i5 processor. Since it has 4 >>> processor how can i install QE such that i can run parallel processing. >>> Documentation says just to use ./configure and make to be done for >>> compiling. will these command when run will consider the system >>> configuration and install parallel version. >>> >>> Thanks for suggestion in advance. >>> >>> Vicky singh >>> research student >>> Bangalore >>> >>> >>> ___ >>> Pw_forum mailing listPw_forum at >>> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >>> -- >>> * Be the change you wish to see in the world >>> * ? Mahatma Gandhi ? >>> >>> Dr. ?ric Germaneau >>> >>> College of Physical Sciences >>> Graduate University of Chinese Academy of 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 * >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://www.democritos.it/mailman/listinfo/pw_forum >>> >>> >> >> ___ >> Pw_forum mailing listPw_forum at >> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum >> >> >> -- >> * Be the change you wish to see in the world >> * ? Mahatma Gandhi ? >> >> Dr. ?ric Germaneau >> >> College of Physical Sciences >> Graduate University of Chinese Academy of 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 * >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > ___ > 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/20110525/d077b401/attachment.htm
[Pw_forum] installing QE
Hey Vicky, if mpich (for instance) is installed, it will automatically detect it. Then you will have to do mpiexec -n 4 path_to_qe_exec < input_file > out_file in order to use the 4 cores. Note that this is well documented in the examples. The other solution is to build QE with OpenMP, but I have not really tried. Well, the only one tentative I did was unsuccessful. Hope it helps, ?ric. On 05/25/2011 12:55 AM, vicky singh wrote: > Hi > I have recently got a new system with i5 processor. Since it has 4 > processor how can i install QE such that i can run parallel > processing. Documentation says just to use ./configure and make to be > done for compiling. will these command when run will consider the > system configuration and install parallel version. > > Thanks for suggestion in advance. > > Vicky singh > research student > Bangalore > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- /Be the change you wish to see in the world / --- Mahatma Gandhi --- Dr. ?ric Germaneau <mailto:germaneau at gucas.ac.cn> College of Physical Sciences Graduate University of Chinese Academy of 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/20110525/9ccfe6e7/attachment.htm
[Pw_forum] installing QE
Dear Vicky Go in download package manager and just "type" there "mpich" , it will find the required files, which you install. It is very easy now. Thanks to developer for hard effort to make it easy. After installation of mpich, then you configure as you said before in mail. it will work fine. Best Sanjeev Dept. of Phys. Bhavnagar University On Thu, May 26, 2011 at 12:14 AM, Eric Germaneau wrote: > Well, just take a look > here<http://www.mcs.anl.gov/research/projects/mpich2/>or > here <http://www.open-mpi.org/>. > I built it long time ago, I remember that was not difficult. > Check whether there is mpich2 or open-mpi package for your distro. > Remember that you have OpenMP on your machine > > ?ric. > > > > On 05/25/2011 02:27 AM, vicky singh wrote: > > Dear Eric > Thanks a lot for your suggestion. Can you let me know that if mpich is not > there can it be installed. > > vicky singh > > On Wed, May 25, 2011 at 10:42 PM, Eric Germaneau gucas.ac.cn>wrote: > >> Hey Vicky, >> >> if mpich (for instance) is installed, it will automatically detect it. >> Then you will have to do >> >> mpiexec -n 4 path_to_qe_exec < input_file > out_file >> >> in order to use the 4 cores. >> Note that this is well documented in the examples. >> >> The other solution is to build QE with OpenMP, but I have not really >> tried. >> Well, the only one tentative I did was unsuccessful. >> >> Hope it helps, >> >> ?ric. >> >> >> On 05/25/2011 12:55 AM, vicky singh wrote: >> >> Hi >> I have recently got a new system with i5 processor. Since it has 4 >> processor how can i install QE such that i can run parallel processing. >> Documentation says just to use ./configure and make to be done for >> compiling. will these command when run will consider the system >> configuration and install parallel version. >> >> Thanks for suggestion in advance. >> >> Vicky singh >> research student >> Bangalore >> >> >> ___ >> Pw_forum mailing listPw_forum at >> pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum >> >> >> -- >> * Be the change you wish to see in the world >> * ? Mahatma Gandhi ? >> >> Dr. ?ric Germaneau >> >> College of Physical Sciences >> Graduate University of Chinese Academy of 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 * >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> >> > > ___ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > -- > * Be the change you wish to see in the world > * ? Mahatma Gandhi ? > > Dr. ?ric Germaneau > > College of Physical Sciences > Graduate University of Chinese Academy of 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 * > > ___ > 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/20110525/61eb0e4a/attachment.htm
[Pw_forum] Single point energy calculation within PWSCF.
Hongsheng: It's just calculation='scf' in &CONTROL http://www.quantum-espresso.org/input-syntax/INPUT_PW.html#id2933659 Mike michael at ihpc.a-star.edu.sg http://www.sullivan.sg/ On 26-May-2011, at 12:49 AM, Hongsheng Zhao wrote: > Hi all, > > I've learned that the single point energy calculation should be the > most appropriate method for any type of convergence testings (whether > that be k-point, cutoff, fine grid or cell size). I want to know if > there are keywords/flags within PWSCF for single point energy calculation? > > Regards. > -- > Hongsheng Zhao > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China "1991-2011 - Creating Growth, Enhancing Lives. Commemorating A*STAR's 20 Years of Science, Technology and Research in Singapore." IHPC Values :: Impact :: Honesty :: Performance :: Co-operation This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
[Pw_forum] Single point energy calculation within PWSCF.
Hi all, I've learned that the single point energy calculation should be the most appropriate method for any type of convergence testings (whether that be k-point, cutoff, fine grid or cell size). I want to know if there are keywords/flags within PWSCF for single point energy calculation? Regards. -- Hongsheng Zhao School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China
[Pw_forum] Minor problem in tests and cptests scripts for QE 4.3
On Wed, May 25, 2011 at 11:59 AM, Paolo Giannozzi wrote: > > On May 25, 2011, at 17:56 , Duy Le wrote: > >> But it is weird. QE does not take TMP_DIR or PSEUDO_DIR > > it uses ESPRESSO_PSEUDO and ESPRESSO_TMPDIR, if > defined and not overridden by input variables > Right. I meant Cristian's claim (of using two new ENV. variables) and your answer (about weird machine) are not compatible. -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > 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 >
[Pw_forum] installing QE
Dear Eric Thanks a lot for your suggestion. Can you let me know that if mpich is not there can it be installed. vicky singh On Wed, May 25, 2011 at 10:42 PM, Eric Germaneau wrote: > Hey Vicky, > > if mpich (for instance) is installed, it will automatically detect it. > Then you will have to do > > mpiexec -n 4 path_to_qe_exec < input_file > out_file > > in order to use the 4 cores. > Note that this is well documented in the examples. > > The other solution is to build QE with OpenMP, but I have not really > tried. > Well, the only one tentative I did was unsuccessful. > > Hope it helps, > > ?ric. > > > On 05/25/2011 12:55 AM, vicky singh wrote: > > Hi > I have recently got a new system with i5 processor. Since it has 4 > processor how can i install QE such that i can run parallel processing. > Documentation says just to use ./configure and make to be done for > compiling. will these command when run will consider the system > configuration and install parallel version. > > Thanks for suggestion in advance. > > Vicky singh > research student > Bangalore > > > ___ > Pw_forum mailing listPw_forum at > pwscf.orghttp://www.democritos.it/mailman/listinfo/pw_forum > > > -- > * Be the change you wish to see in the world > * ? Mahatma Gandhi ? > > Dr. ?ric Germaneau > > College of Physical Sciences > Graduate University of Chinese Academy of 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 * > > ___ > 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/20110525/57a5aca7/attachment.htm
[Pw_forum] Minor problem in tests and cptests scripts for QE 4.3
On Wed, May 25, 2011 at 11:51 AM, Paolo Giannozzi wrote: > > On May 25, 2011, at 11:37 , Cristian Degli Esposti Boschi wrote: > >> Am I missing something or is it a minor problem with the scripts? > > or maybe your are using some weird machine that does not > honor "getenv". One such machine I known is IBM BG. > But it is weird. QE does not take TMP_DIR or PSEUDO_DIR -- Duy Le PhD Student Department of Physics University of Central Florida. "Men don't need hand to do things" > PS: post from the same e-mail you used to register or else > your messages will not go through > > > 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 >
[Pw_forum] Minor problem in tests and cptests scripts for QE 4.3
Dear users, I've just installed Quantum Espresso 4.3 and performed the tests and cptests. However (contrarily to what written in the comments within the scripts), in order to get them work I had to define the environment variables TMP_DIR and PSEUDO_DIR within the scripts check-pw.x.j and check-cp.x.j because they are not defined in each input file. Am I missing something or is it a minor problem with the scripts? Thanks for your time, Cristian Degli Esposti Boschi CNR-IMM, Sezione di Bologna, via Gobetti, 101, 40129, Bologna, Italia tel. ++39 051 6399152, fax ++39 051 6399216 degliesposti -AT- bo.imm.cnr.it
[Pw_forum] Single point energy calculation within PWSCF.
Dear Hongsheng! The flag is "calculation" = 'scf' for single point energy calculation. But I will suggest you if you want to test the convergence for structure then you must relax the atomic position as well as cell volume, because the single point energy calculation will not relax the stress and forces. So for bulk structures "calculation = 'vc-relax' is the way to test the convergence with respect to energy, because that will release the stress and forces in the system. I hope it helps. Feel free to ask any doubt further. On Wed, May 25, 2011 at 10:19 PM, Hongsheng Zhao wrote: > Hi all, > > I've learned that the single point energy calculation should be the > most appropriate method for any type of convergence testings (whether > that be k-point, cutoff, fine grid or cell size). I want to know if > there are keywords/flags within PWSCF for single point energy calculation? > > Regards. > -- > Hongsheng Zhao > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Regards, MOHNISH, - Mohnish Pandey Y6927262,5th Year dual degree student, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110525/a0046eb3/attachment.htm
[Pw_forum] installing QE
Hi I have recently got a new system with i5 processor. Since it has 4 processor how can i install QE such that i can run parallel processing. Documentation says just to use ./configure and make to be done for compiling. will these command when run will consider the system configuration and install parallel version. Thanks for suggestion in advance. Vicky singh research student Bangalore -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110525/330e7006/attachment.htm
[Pw_forum] K point in matdyn.x
Dear mohnish, Thanks in advance for your help. On 5/25/11, mohnish pandey wrote: > Dear Mahdi, > Your answer lies here: > http://www.democritos.it/pipermail/pw_forum/2011-May/020576.html > > On Wed, May 25, 2011 at 6:37 PM, Mahdi Mirnezhad > wrote: > >> Dear All, >> I want to calculate the phonon dispersion-relation with matdyn.x. What >> is the unit of q-points in this code (tpiba, crystal, tpiba-b, >> crystal-b)?? >> Best Regards, >> >> Mahdi Mirnezhad, >> Guilan University, Rasht, Iran. >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > Regards, > MOHNISH, > - > Mohnish Pandey > Y6927262,5th Year dual degree student, > Department of Chemical Engineering, > IIT KANPUR, UP, INDIA > - >
[Pw_forum] K point in matdyn.x
Dear All, I want to calculate the phonon dispersion-relation with matdyn.x. What is the unit of q-points in this code (tpiba, crystal, tpiba-b, crystal-b)?? Best Regards, Mahdi Mirnezhad, Guilan University, Rasht, Iran.
[Pw_forum] box size in example03
this is an example, meant to demonstrate the principle and to be fast, not to be accurate. serious calculations require testing convergence w.r.t. computational parameters. 12 au is not converged. stefano - Stefano de Gironcoli - SISSA and DEMOCRITOS On 05/24/2011 10:03 PM, Amin Torabi wrote: > Hi all, > > ../examples/example03/README says that "The molecule is put in a cubic box > of side 12 bohr" > > My questions are: > > 1. how did you chose it to be 12? I tried different numbers and noticed > that the total energy depends on this value. > 2. Is it not a calculation on an isolated molecule? cause for an isolated > molecule, it should not be important what the size of the box is. > > > Thanks in advance > > Amin > > > > ___ > 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/20110525/4023add8/attachment-0001.htm
