On Sat, Mar 2, 2019 at 11:33 PM Ye Luo <[email protected]> wrote: > 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 >
It is a trick when you want to simulate an spin polarized system. I have two Iron species with different spin. I just change the label with Cr in order to visualise different colors. :D > > 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 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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
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