Did you really want to use the same PP for both Fe and Cr? ATOMIC_SPECIES Fe 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF Cr 55.845 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF Cu 63.546 Cu.pbe-spn-kjpaw_psl.1.0.0.UPF O 15.9994 O.pbe-n-kjpaw_psl.1.0.0.UPF
Ye =================== Ye Luo, Ph.D. Computational Science Division & Leadership Computing Facility Argonne National Laboratory IORI, Federico <[email protected]> 于2019年3月2日周六 上午1:44写道： > Hi everybody. > I am working with QE 6.3 and from today also testing QE 6.4 on a CuFeO2 > supercell (4x4x1, large system) > Recently (since some weeks) I found randomly but very often this error > poping up after the 1st - 2nd scf iterations after the initialization of > the wfc. > > forrtl: severe (71): integer divide by zero > Image PC Routine Line Source > pw.x 0000000000CFE59E Unknown Unknown Unknown > libpthread-2.22.s 00007FFFEFCA5C10 Unknown Unknown Unknown > libmkl_scalapack_ 00007FFFF790512D pzhbrdb_ Unknown Unknown > libmkl_scalapack_ 00007FFFF781765C pzherdb_ Unknown Unknown > libmkl_scalapack_ 00007FFFF77842B9 mkl_pzheevd0_ Unknown Unknown > libmkl_scalapack_ 00007FFFF7782984 mkl_pzheevdm_ Unknown Unknown > libmkl_scalapack_ 00007FFFF778191C pzheevd_ Unknown Unknown > pw.x 0000000000B8E667 zhpev_module_mp_p 1566 > zhpev_drv.f90 > pw.x 0000000000B59CD3 pcdiaghg_ 339 > cdiaghg.f90 > pw.x 0000000000A8B37A pcegterg_ 957 > cegterg.f90 > pw.x 0000000000659331 diag_bands_ 497 > c_bands.f90 > pw.x 00000000006569FB c_bands_ 101 > c_bands.f90 > pw.x 000000000040CAF1 electrons_scf_ 566 > electrons.f90 > pw.x 0000000000409C04 electrons_ 152 > electrons.f90 > pw.x 00000000005765BA run_pwscf_ 133 > run_pwscf.f90 > pw.x 00000000004077B5 MAIN__ 98 > pwscf.f90 > pw.x 000000000040761E Unknown Unknown Unknown > libc-2.22.so 00007FFFEF613725 __libc_start_main Unknown > Unknown > pw.x 0000000000407529 Unknown Unknown > Unknown > > Both QE versions are compiled with INTEL 2018 on a Xeon Gold 6128 based > cluster linking MKL libraries > The error is reproduced on all the different nodes of the cluster. > > I check that the zhpev_drv.f90 routine, where the error seems to come > from, is in the LAXlib part, but I don't have still any idea about the > why and the how. > I am not convinced it is related to memory problem. > > Is there anyone who can give me some hints? > > In attachment the pw.in and pw.out for sake of completeness. > > Thanks so much. > Federico > > -- > Federico IORI > > Computational material scientist > > Paris-Saclay Research Center > > 1 chemin de la Porte des Loges > <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045> > Les Loges en Josas – 78354 Jouy en Josas cedex > Mail: [email protected] > > Phone: +33 7 621 605 15 > > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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