[QE-users] Quantum Espresso v7.2 installation
Dear all: Can I install the newest version (Quantum Espresso v7.2) in a linux ubuntu 20.04 LTS system? I saw a example in the website https://pranabdas.github.io/espresso/setup/install/. It shows that Quantum Espresso 7.2 installed in a Ubuntu (LTS 22.04) system. Thank you! Gang 07/19/2023___ 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] about the ph.x serial (MPI) execution
Dear QE team and users: I am doing phonon dynamics calculation using QE V6.8 in my personal laptop. I installed openmpi 4.1.1 and QE V6.8(QE based on intel compiler using intel mkl library) . after PWscf calculation, when i try to carry on " mpirun np 6 ph..ph.out" . i found the ph.x calculation is very slowly for 10 atoms. it needs few days in my personal laptop (6 core i7, 128G RAM) i doubt that it was running np copies of the same process. meanwhile. i found that if i simply use " pw.x -i AAA.in> AAA.out " instead of " mpirun np 6 pw.x AAA.out. the calculation speed is very fast in my personal laptop. but if I using ph.x -i or just ph.xAAA.ph.out instead " mpirun np 6 ph..ph.out" some error will happen after a succeful Pwscf calculation. ( the prefix and outdir is same for the pw.x and ph.x input file) So, my question is that does ph.x support serical (MPI) running? how can I speed up ph.x computing? Thank you very much. Yang Gang Institut des Nanotechnologies de Lyon (INL) - UMR5270 Ecole Centrale de Lyon 36, Avenue Guy de Collongue 69 134 Ecully Cedex Tél.: +33 (0)7 64 83 01 70 ___ 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] how to choose properly the parameters value of nq1, nq2 nq3 in the ph.x inputfile.
Dear QE experts: I am doing phonon dynamics calculation. I want to obtain the second force constants using QE ph.x and q2r.x module. For the ph.x calculation, how to choose properly the parameters value of nq1,nq2 nq3 in the ph.x inputfiles. As you know, the parameters nq1,nq2,nq3 determine the number of outputfile dyn. I saw someone using nq1=2,nq2=2, nq3=2. or nq1=8,nq2=8,nq3=8. et al . if the paramter nq1,nq2 nq3 is too large, the calculation time is too long. if the parermeters nq1,nq2, nq3 is too small, I don't konw whether it will affect the precision of second force constants. in addtion, i also found the some specical nq1,nq2,nq3 value are not allowed for asymmetric structure. therefore, my question is if I want to obtain a reasonable second force constants using q2r.x, how I can choose the parameters value of nq1,nq2 nq3 when I using ph.x calculation in 10 atom primitive cell? Thank you very much. have a good day. Yang Gang Institut des Nanotechnologies de Lyon (INL) - UMR5270 Ecole Centrale de Lyon 36, Avenue Guy de Collongue 69 134 Ecully Cedex Tél.: +33 (0)7 64 83 01 70 ___ 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] "Eigenvectors exchange needed " in the ph.x calculation
Dear users and experts: I carried on a phonon calculation for a 20 atom strucuture using QE ph.x. However, in the ph.x output file, it show some messages as follow: "Dynamical matrices for ( 2, 2, 2) uniform grid of q-points ( 6 q-points): N xq(1) xq(2) xq(3) 1 0.0 0.0 0.0 2 0.0 0.0 -0.397359503 3 -1.222792984 -0.255394699 0.0 4 -1.222792984 -0.255394699 -0.397359503 5 -2.445585969 0.0 0.0 6 -2.445585969 0.0 -0.397359503 Eigenvectors exchange needed 1 31 Eigenvectors exchange needed 3 33 Eigenvectors exchange needed 5 35 Eigenvectors exchange needed 7 37 Eigenvectors exchange needed 9 39 Eigenvectors exchange needed 11 41 Eigenvectors exchange needed 13 43 Eigenvectors exchange needed 15 45 Eigenvectors exchange needed 17 47 " I have two questions: 1.) I don't know that what exactly " Eigenvectors exchange needed " mean? 2) Will it cause a negative frequencies？ Thank you. Regards, Yang Gang Institut des Nanotechnologies de Lyon (INL) - UMR5270 Ecole Centrale de Lyon 36, Avenue Guy de Collongue 69 134 Ecully Cedex Tél.: +33 (0)7 64 83 01 70 ___ 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
