[QE-users] which data files need to be saved for assuring reproducibility?
Hello users, I have done some calculations using QE (used pw.x, dos.x, bands.x, pp.x). I want to make sure that my results are reproducible. In this case, which data files should I keep forever? So far I am keeping all the data files in the outdir directory. I noticed that inside the outdir, I have another prefix.save directory where I have several files in .hdf5 format for up and down wave functions (wfcup*.hdf5 and wfcdw*.hdf5). I guess these are the wave function which I will keep. But I also see that in some outdir, I have N number of prefix.wfc* files where N is the number of processor I used. These files are generated not after relax or scf calculation I guess but after nscf calculation or dos.x post-processing, probably. What is the difference between these two type of files? and which ones should be stored forever to assure reproducibility? I am using version 7.2 for calculation using 56 cores and 7.3 for post-processing (dos.x/pp.x) using 10 cores. Sincerely, Abdul Muhaymin, Graduate student, Institute of nanotechnology and material science, National nanotechnology research center, Bilkent University, Ankara. ___ 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] [SPAM] nscf calculation error
I had this sort of errors with the flang-based compilers, maybe the new Intel ifx could also cause this ? On 3/25/24 11:05, Paolo Giannozzi wrote: I am afraid (for you) that the origin of your problem is in your compiler. There is nothing wrong in your xml file: it looks exactly like the one that I generate and subsequently read Paolo On 3/25/24 09:33, Максим Кузнецов wrote: 25.03.2024, 11:02, "Paolo Giannozzi" : I don't see how what you describe may happen, unless: - you are reading data files produced by earlier code versions, or - you are using some exotic, little-tested option. Please provide the input data and maybe also the xml data produced in the scf run Paolo On 3/24/24 19:30, Максим Кузнецов wrote: Dear users, I encountered the following problem: sсf calculation works correctly, but when I try to run nscf calculation I get the following error: Atomic positions and unit cell read from directory: ./out/KFeS2.save/ Message from routine qes_read:symmetriesType: error reading nsym %% Error in routine qes_read: matrixType (10): required attribute rank not found, can't read further, stopping %% However all tests in test-suite passed. QE version 7.3.1 I'll be very grateful for reply! Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University. -- Dr. Lorenzo Paulatto IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université phone: +33 (0)1 442 79822 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/ 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___ 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] [SPAM] nscf calculation error
I am afraid (for you) that the origin of your problem is in your compiler. There is nothing wrong in your xml file: it looks exactly like the one that I generate and subsequently read Paolo On 3/25/24 09:33, Максим Кузнецов wrote: 25.03.2024, 11:02, "Paolo Giannozzi" : I don't see how what you describe may happen, unless: - you are reading data files produced by earlier code versions, or - you are using some exotic, little-tested option. Please provide the input data and maybe also the xml data produced in the scf run Paolo On 3/24/24 19:30, Максим Кузнецов wrote: Dear users, I encountered the following problem: sсf calculation works correctly, but when I try to run nscf calculation I get the following error: Atomic positions and unit cell read from directory: ./out/KFeS2.save/ Message from routine qes_read:symmetriesType: error reading nsym %% Error in routine qes_read: matrixType (10): required attribute rank not found, can't read further, stopping %% However all tests in test-suite passed. QE version 7.3.1 I'll be very grateful for reply! Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 ___ 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
[QE-users] [SPAM] Re: nscf calculation error
25.03.2024, 11:02, "Paolo Giannozzi" :I don't see how what you describe may happen, unless:- you are reading data files produced by earlier code versions, or- you are using some exotic, little-tested option.Please provide the input data and maybe also the xml data produced inthe scf runPaoloOn 3/24/24 19:30, Максим Кузнецов wrote: Dear users, I encountered the following problem: sсf calculation works correctly, but when I try to run nscf calculation I get the following error: Atomic positions and unit cell read from directory: ./out/KFeS2.save/ Message from routine qes_read:symmetriesType: error reading nsym %% Error in routine qes_read: matrixType (10): required attribute rank not found, can't read further, stopping %% However all tests in test-suite passed. QE version 7.3.1 I'll be very grateful for reply! Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University. --Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University.<> ___ 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] Binding energy and interatomic force constant
No. SB ___ Stefano Baroni, Trieste -- http://stefano.baroni.me On 25 Mar 2024, at 07:15, KRISHNENDU MUKHERJEE wrote: Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu ___ 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
Re: [QE-users] [SPAM] nscf calculation error
I don't see how what you describe may happen, unless: - you are reading data files produced by earlier code versions, or - you are using some exotic, little-tested option. Please provide the input data and maybe also the xml data produced in the scf run Paolo On 3/24/24 19:30, Максим Кузнецов wrote: Dear users, I encountered the following problem: sсf calculation works correctly, but when I try to run nscf calculation I get the following error: Atomic positions and unit cell read from directory: ./out/KFeS2.save/ Message from routine qes_read:symmetriesType: error reading nsym %% Error in routine qes_read: matrixType (10): required attribute rank not found, can't read further, stopping %% However all tests in test-suite passed. QE version 7.3.1 I'll be very grateful for reply! Sincerely, Kuznetsov Maksim, Masters student, Kazan Federal University. -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216 ___ 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
[QE-users] Binding energy and interatomic force constant
Dear all, Can I compute the binding energy of a nano-crystal from the interatomic force constant ? Thanking you, Best regards, Krishnendu ___ 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
