Dear Weijie,
If you examine the output file of the turbo_lanczos.x calculation you will see the following message: Calculation of the dipole in real space Real space dipole + USPP is not supported So either you should use norm-conserving pseudopotentials with the option d0psi_rs = .true. or you can use ultrasoft pseudopotentials with the option d0psi_rs = .false. HTH Iurii P.S.: Next time please share also the input and output files of the pw.x program. -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: ?? <[email protected]> Sent: Monday, January 17, 2022 6:35:54 AM To: Iurii TIMROV; Quantum ESPRESSO users Forum Subject: Re?? [QE-users] error on running turbo_lanczos.x with MPI Dear Iurii, As your suggestion, I tried QE7.0, but the error is still there. You can access the relative input & output files in https://drive.google.com/drive/folders/1BObhh63QFBB-oYX1su9aFFGWWTqfYhyn?usp=sharing I hope it can make some help. Thanks. Kind regards Weijie Zhou --------------------------- University of Leeds PhD student Weijie Zhou ------------------ ???????? ------------------ ??????: "Iurii TIMROV" <[email protected]>; ????????: 2022??1??13??(??????) ????8:53 ??????: "??"<[email protected]>;"Quantum ESPRESSO users Forum"<[email protected]>; ????: Re: [QE-users] error on running turbo_lanczos.x with MPI Dear Weijie Zhou, Can you try QE 7.0? If you still have the same problem, share your input and output files (via e.g. Google Drive). HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of ?? via users <[email protected]> Sent: Thursday, January 13, 2022 12:51:40 PM To: users Subject: [QE-users] error on running turbo_lanczos.x with MPI Dear QE users, I am using qe-6.5 version to run turbo_lanczos.x with MPI. It is fine to finish the calculation when using norm-conserving or optimized norm-conserving vanderbilt pseudopotentail, but the error happens when ultrasoft pseudopotential is used as: Program turboTDDFT v.6.5 starts on 12Jan2022 at 13:48:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors MPI processes distributed on 16 nodes R & G space division: proc/nbgrp/npool/nimage = 16 Reading xml data from directory: ../../tmp_Mo_h_p_scf_lda_USPP/Mo_h_p.save/ IMPORTANT: XC functional enforced from input : Exchange-correlation= PZ ( 1 1 0 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 2610 2610 651 401385 401385 50172 Max 2612 2612 654 401396 401396 50178 Sum 41777 41777 10437 6422239 6422239 802807 Check: negative core charge= -0.000003 negative rho (up, down): 9.303E-01 0.000E+00 Reading collected, re-writing distributed wavefunctions Symmetries are disabled for the gamma_only case Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used =-----------------------------------------------------------------= Please cite the TDDFPT project as: O. B. Malcioglu, R. Gebauer, D. Rocca, and S. Baroni, Comput. Phys. Commun. 182, 1744 (2011) and X. Ge, S. J. Binnie, D. Rocca, R. Gebauer, and S. Baroni, Comput. Phys. Commun. 185, 2080 (2014) in publications and presentations arising from this work. =-----------------------------------------------------------------= Ultrasoft (Vanderbilt) Pseudopotentials Normal read Gamma point algorithm Calculation of the dipole in real space Real space dipole + USPP is not supported -------------------------------------------------------------------------- mpirun has exited due to process rank 0 with PID 0 on node dc1s2b3c exiting improperly. There are three reasons this could occur: 1. this process did not call "init" before exiting, but others in the job did. This can cause a job to hang indefinitely while it waits for all processes to call "init". By rule, if one process calls "init", then ALL processes must call "init" prior to termination. 2. this process called "init", but exited without calling "finalize". By rule, all processes that call "init" MUST call "finalize" prior to exiting or it will be considered an "abnormal termination" 3. this process called "MPI_Abort" or "orte_abort" and the mca parameter orte_create_session_dirs is set to false. In this case, the run-time cannot detect that the abort call was an abnormal termination. Hence, the only error message you will receive is this one. This may have caused other processes in the application to be terminated by signals sent by mpirun (as reported here). You can avoid this message by specifying -quiet on the mpirun command line. -------------------------------------------------------------------------- If you have any clue about this error, please help me. Thank you. Best wishes?? Weijie Zhou --------------------------- University of Leeds PhD student Weijie Zhou
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