Re: [QE-users] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved
Dear Mike Pionteck > bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not > would like to use these settings. Does anyone know how I can fix this problem? I'm not sure but the following procedure usually works for me. - Edit the output file of your failed bfgs run. - Go to the last line of the file. - Back search the 'ATOMIC_POSITIONS' section. You will find the 'last' atomic positions at the 'bfgs' step. - Copy all the atomic positions and paste it into the input file. Now you have a new input file. Delete (or copy) the original output file and run the next JOB with the new input file. One reason why it works may be that the last atomic positions in the 'faled bfgs step' is not so bad assumption as the starting point for the next bfgs steps (and also because the atomic positions at the previous time step will not be used to construct the new bfgs dynamics). Repeat the above procedure until you can get the converged one. You can also try the other option for the 'ion_dynamics' such as 'dump'. Alternately, quenching Molecular Dynamics, decreasing its temperature to 0 K, may also work. Check the input options. 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp https://sites.google.com/site/nisidatelab/ ___ 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] error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory
Dear users, I am trying to run pw.x in a cluster (centos) that requires loading three modules: intel, impi, and quantum-espresso. Now, I am getting an error saying: `pw.x: error while loading shared libraries: libfftw3.so.3: cannot open shared object file: No such file or directory`. According to the instruction I find in QE troubleshooting guide, I added the `export LD_LIBRARY_PATH=/lib64:"$LD_LIBRARY_PATH"` line in my script because libfftw3.so.3 exists in `/lib64/`. However, it still gives the same error. So, I ran a `ldd pw.x` command to check what happened, and I saw that: ... (truncated ) libmkl_scalapack_ilp64.so => /opt/intel/compilers_and_libraries_2019.4.243/linux/mkl/lib/intel64_lin/libmkl_scalapack_ilp64.so (0x7fe15c6ea000) libfftw3.so.3 => Not found ... (truncated) That means only libfftw3.so.3 is not linked. When I checked the value of $LD_LIBRARY_PATH, it successfully added the `/lib64` part but still I get the same error. What could be the reason for this error? Do I need to recompile QE? The version of QE running is 6.4.1. Thanks. Sincerely, Abdul Muhaymin Undergraduate – Bilkent 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] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Dear Gökhan, as far as I know there is a legacy table of old pseudopotentials: http://pseudopotentials.quantum-espresso.org/legacy_tables/original-qe-pp-library It's not recommended in general, but for H you can find some old Von Barth Car pseudos with fractional charges (maybe good to test these to make sure they give reasonable results). Another very precious pseudo there is the pure Coulombic one: H.coulomb-ae.UPF Again, to be checked, but I believe that just chaning Zval you can also use it as a Cooulomb pseudo for heavier atoms, e.g. the second row from Li onwards, that can be useful to do all-electron tests with QE (mind you, for second row you easily need 1000 Ry of ecutrho). Any comments on this actually much appreciated, nicola On 08/03/2023 09:13, Paolo Giannozzi wrote: Forwarded Message Subject: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Date: Tue, 7 Mar 2023 19:58:51 +0300 From: gökhan haseki To: users-ow...@lists.quantum-espresso.org Dear Quantum Espresso users, I would like to passivate the surface of a III-V nanowire with pseudo-Hydrogen atoms. So I need Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP). I've searched many pessupotential libraries but haven't been able to find it. your help and suggestions will guide me in this regard. Kind regards.. ___ 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 -- -- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL Director, National Centre for Competence in Research NCCR MARVEL, SNSF Head, Laboratory for Materials Simulations, Paul Scherrer Institut Contact info and websites at http://theossrv1.epfl.ch/Main/Contact ___ 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] bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved
Dear users, I am using QE version 7.1 and have an issue with pw.x. I want to perform calculations under uniaxial stress. Therefore, I first want to optimize my unit cell with vc-relax to a stress tensor of (almost) zero. In order to reduce the Pulay stress, I increased ecutwfc =85.0 and decreased forc_conv_thr = 1e-5. Then the calculation runs normally. However in the last bfgs step I get the following message Message from routine bfgs: history already reset at previous step: exiting Energy error= 9.7E-09 Ry Gradient error = 2.2E-05 Ry/Bohr Cell gradient error = 7.2E-03 kbar bfgs failed after 11 scf cycles and 10 bfgs steps, convergence not achieved (criteria: energy < 1.0E-05 Ry, force < 1.0E-05 Ry/Bohr, cell < 5.0E-01 kbar) although the energy and the forces seem to be converged. The message doesn’t appear for calculations with lower ecutwfc and forc_conv_thr = 1e-5 or higher forc_conv_thr and ecutwfc =85.0. So, the issue seems to be the combination of ecutwfc =85.0 and forc_conv_thr = 1e-5, but I would like to use these settings. Does anyone know how I can fix this problem? Please find the input and output attached: https://www.dropbox.com/scl/fo/23qm5su4cwaottsiegclq/h?dl=0=bc1m6modrjhqvdjpagduxktda — Mike Pionteck Justus-Liebig-Universität Gießen ___ 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] Fwd: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP)
Forwarded Message Subject: Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP) Date: Tue, 7 Mar 2023 19:58:51 +0300 From: gökhan haseki To: users-ow...@lists.quantum-espresso.org Dear Quantum Espresso users, I would like to passivate the surface of a III-V nanowire with pseudo-Hydrogen atoms. So I need Hydrogen atom pseudopotential files with q=1.5e and q=0.75e (PBE, USPP). I've searched many pessupotential libraries but haven't been able to find it. your help and suggestions will guide me in this regard. Kind regards.. ___ 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] DFT-D2 for ph calculatio in QE7.1
In line 291 of Module/mm_dispersion.f90, replace line IF ( ionode ) THEN with IF ( ionode .AND. ALLOCATED(R_vdw) ) THEN It is fixed in the development version, soon to be released Paolo On 08/03/2023 02:41, 526587466--- via users wrote: Dear Developers, Recently I did a test abou the ph calulcation with vdw_corr='grimme-d2' for ph calculation in QE7.1 version. It prints the error in the ph calculation, as follows, Parameters for Dispersion (Grimme-D2) Correction: - atom VdW radius C_6 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source ph.x 010D293A for__signal_handl Unknown Unknown libpthread-2.17.s 149F4F86D630 Unknown Unknown Unknown ph.x 00B8FBE9 Unknown Unknown Unknown ph.x 008664F1 Unknown Unknown Unknown ph.x 00774BFD Unknown Unknown Unknown ph.x 004BD7FF Unknown Unknown Unknown ph.x 0041A7C2 Unknown Unknown Unknown ph.x 00414F0E Unknown Unknown Unknown ph.x 00414E62 Unknown Unknown Unknown libc-2.17.so 149F4ED77555 __libc_start_main Unknown Unknown ph.x 00414D69 Unknown Unknown Unknown In addition, it works fine if this parameter vdw_corr='grimme-d2' is not set. Thanks Roc HTU ___ 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 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
