Re: [QE-users] pw.x does not recognize pseudopotential file
There is no difference in the way pseudopotentials are read between serial and parallel execution. In the latter, one processor reads and sends the data to all others. Some mpi versions may have strange ideas on what the "current directory" is, but if you use absolute paths, this is not an issue. Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 *** AVAILABLE POSTDOCTORAL POSITION: https://physicslab.uniud.it/persone/paolo-giannozzi/advert On 10/16/23 15:49, Luiz Felipe wrote: Dear Mr. Lu, Thanks for the help, this solves the serial running problem, although it does not solve the parallel executing one. Atenciosamente Luiz Felipe Pompermaier *De:* users em nome de ludwigboltzmann.s...@nycu.edu.tw *Enviado:* segunda-feira, 16 de outubro de 2023 10:28 *Para:* Quantum ESPRESSO users Forum *Assunto:* Re: [QE-users] pw.x does not recognize pseudopotential file Dear Mr. Pompermaier: Try to use absolute path instead of relative path? Best Regards, HY Lu 在 2023年10月16日 星期一 下午09:24:15 [GMT+8]， Luiz Felipe 寫道： Dear qe community, Recently, after much trouble, I managed to install qe 7.2 on Debian 11.7 OS. I have already run the standard tests on the test-suite and except for a few epw modules, all passed. Now I'm running another test on the pw.x module trying to get some known values for Si crystal¹. The problem I'm facing, both with mpi and without, is that the pw.x module cannot find the pseudopotential file, although it is rightly indexed in the respective folder. What can I do to fix this mistake? I have also annexed the .in and .out files, and a print screen of the command terminal and the pseudopotential folder. ¹ The tutorial I am following for Si calculations is the one presented by Quantum Nerd on the video https://www.youtube.com/watch?v=v1LcTLSIkZI <https://www.youtube.com/watch?v=v1LcTLSIkZI> <https://www.youtube.com/watch?v=v1LcTLSIkZI> Project: 3.1 Si crystal constant and density | Quantum Espresso Tutorial 2019 <https://www.youtube.com/watch?v=v1LcTLSIkZI> You can find the input file and reference output file in: https://github.com/quantumNerd/Quantum-Espresso-Tutorial-2019-Projects www.youtube.com Thankfully Luiz Felipe Pompermaier ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] pw.x does not recognize pseudopotential file
Dear Mr. Lu, Thanks for the help, this solves the serial running problem, although it does not solve the parallel executing one. Atenciosamente Luiz Felipe Pompermaier De: users em nome de ludwigboltzmann.s...@nycu.edu.tw Enviado: segunda-feira, 16 de outubro de 2023 10:28 Para: Quantum ESPRESSO users Forum Assunto: Re: [QE-users] pw.x does not recognize pseudopotential file Dear Mr. Pompermaier: Try to use absolute path instead of relative path? Best Regards, HY Lu 在 2023年10月16日 星期一 下午09:24:15 [GMT+8]， Luiz Felipe 寫道： Dear qe community, Recently, after much trouble, I managed to install qe 7.2 on Debian 11.7 OS. I have already run the standard tests on the test-suite and except for a few epw modules, all passed. Now I'm running another test on the pw.x module trying to get some known values for Si crystal¹. The problem I'm facing, both with mpi and without, is that the pw.x module cannot find the pseudopotential file, although it is rightly indexed in the respective folder. What can I do to fix this mistake? I have also annexed the .in and .out files, and a print screen of the command terminal and the pseudopotential folder. ¹ The tutorial I am following for Si calculations is the one presented by Quantum Nerd on the video https://www.youtube.com/watch?v=v1LcTLSIkZI [https://www.bing.com/th?id=OVP.NNc7iT_va7E2Q4Hity1Q9QEsDh&pid=Api]<https://www.youtube.com/watch?v=v1LcTLSIkZI> Project: 3.1 Si crystal constant and density | Quantum Espresso Tutorial 2019<https://www.youtube.com/watch?v=v1LcTLSIkZI> You can find the input file and reference output file in: https://github.com/quantumNerd/Quantum-Espresso-Tutorial-2019-Projects www.youtube.com Thankfully Luiz Felipe Pompermaier ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] pw.x does not recognize pseudopotential file
Dear Mr. Pompermaier: Try to use absolute path instead of relative path? Best Regards, HY Lu 在 2023年10月16日 星期一 下午09:24:15 [GMT+8]， Luiz Felipe 寫道： Dear qe community, Recently, after much trouble, I managed to install qe 7.2 on Debian 11.7 OS. I have already run the standard tests on the test-suite and except for a few epw modules, all passed. Now I'm running another test on the pw.x module trying to get some known values for Si crystal¹. The problem I'm facing, both with mpi and without, is that the pw.x module cannot find the pseudopotential file, although it is rightly indexed in the respective folder. What can I do to fix this mistake? I have also annexed the .in and .out files, and a print screen of the command terminal and the pseudopotential folder. ¹ The tutorial I am following for Si calculations is the one presented by Quantum Nerd on the video https://www.youtube.com/watch?v=v1LcTLSIkZI | | Project: 3.1 Si crystal constant and density | Quantum Espresso Tutorial 2019You can find the input file and reference output file in: https://github.com/quantumNerd/Quantum-Espresso-Tutorial-2019-Projectswww.youtube.com | ThankfullyLuiz Felipe Pompermaier___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
