Dear QE Users, I am working on doped ZnO wurtzite, I am dopping with vanadium, I want to calculate The magnetic anisotropy energy. so as to a procedure, I made an SCF calculation than when I changed the calculation to nscf and adding: lspinorb = .true. noncolin = .true. lforcet = .true. nosym = .true. angle1(3) = 90.0 , angle2(3) = 0.0 , the calculation starts normally but it always crashes at the 5th iteration with the following error:
The potential is recalculated from file : ./pwscf.save/charge-density.dat Starting wfc are 420 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 441.9 secs Computing kpt #: 2 total cpu time spent up to now is 870.4 secs Computing kpt #: 3 total cpu time spent up to now is 1298.5 secs Computing kpt #: 4 total cpu time spent up to now is 1727.5 secs Computing kpt #: 5 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine davcio (10): error while writing from file "./pwscf.wfc1" %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 11 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. I used full relativistic USPP as it is necessary for this type of calculus I also decrease convergence_thr but it does not solve the problem. I search in the forums but I didn't found anything related to this error. NB:I am using QE6.1 version suggested by other users because the 6.2 and later versions are making bugs in this kind of calculation with lspinorb=.true. please if someone has some suggestion or solution for this I will be grateful. my SCF and nscf input files are attached below: &CONTROL calculation = 'scf' , wf_collect = .true. , outdir = '.' , pseudo_dir = '.' , verbosity = 'high' , / &SYSTEM ibrav = 4, celldm(1) = 12.52607761d0, celldm(3) = 1.605457408d0, nat = 32, ntyp = 3, ecutwfc = 60.0d0 , ecutrho = 480.0d0 , occupations = 'smearing' , degauss = 0.002000d0 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(3) = 1, / &ELECTRONS conv_thr = 1d-06 , mixing_mode = 'local-TF' , mixing_beta = 0.700d0 , diagonalization = 'david' , / ATOMIC_SPECIES O 15.99940 O.pbe-van_ak.UPF Zn 65.40900 Zn.pbe-van.UPF V 50.94150 V.pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Zn 0.240182885 0.199610413 1.582244186 Zn 0.263651966 0.135298186 0.781639746 Zn 0.506801880 0.624958287 1.611528744 Zn 0.506804313 0.577619725 0.805562303 Zn -0.001518943 0.627707492 1.597486077 V -0.001514025 0.556450377 0.818700131 Zn 0.773423253 0.199606194 1.582240518 Zn 0.749960204 0.135304455 0.781642829 Zn -0.253611441 0.733627105 0.399575663 Zn -0.268442439 0.769817427 1.218967708 Zn 0.506821234 0.292747874 0.381852863 Zn 0.506802124 0.325182177 1.202284334 Zn -0.001500853 0.294031283 0.382768264 V -0.001515521 0.351598887 1.117067363 Zn 0.250603810 0.733632003 0.399576971 Zn 0.265415703 0.769818325 1.218965850 O 0.249848559 0.150725315 0.290094913 O 0.242257061 0.187216202 1.090470337 O 0.506815309 0.591008826 0.315241432 O 0.506806132 0.617412032 1.110506943 O -0.001504223 0.588083275 0.304046908 O -0.001514325 0.646841880 1.108239144 O 0.763788323 0.150727643 0.290091936 O 0.771351775 0.187217413 1.090473233 O -0.240169294 0.711269722 0.728217741 O -0.259058564 0.778479467 1.519114998 O 0.506804668 0.291853501 0.694972879 O 0.506803627 0.335223122 1.504166824 O -0.001514291 0.289945749 0.706860311 O -0.001518486 0.354729221 1.445715184 O 0.237137896 0.711276026 0.728218680 O 0.256020868 0.778477949 1.519112634 K_POINTS automatic 6 6 4 0 0 0 ===================================================== &CONTROL calculation = 'nscf' , wf_collect = .true. , outdir = '.' , pseudo_dir = '.' , verbosity = 'high' , / &SYSTEM ibrav = 4, celldm(1) = 12.52607761d0, celldm(3) = 1.605457408d0, nat = 32, ntyp = 3, ecutwfc = 60.0d0 , ecutrho = 480.0d0 , occupations = 'smearing' , degauss = 0.002000d0 , smearing = 'gaussian' , lspinorb = .true. noncolin = .true. lforcet = .true. nosym = .true. starting_magnetization(3) = 1.0, angle1(3) = 90.0 , angle2(3) = 0.0 , / &ELECTRONS conv_thr = 1d-04 , mixing_mode = 'local-TF' , mixing_beta = 0.700d0 , diagonalization = 'david' , / ATOMIC_SPECIES O 15.99940 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Zn 65.40900 Zn.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF V 50.94150 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Zn 0.240182885 0.199610413 1.582244186 Zn 0.263651966 0.135298186 0.781639746 Zn 0.506801880 0.624958287 1.611528744 Zn 0.506804313 0.577619725 0.805562303 Zn -0.001518943 0.627707492 1.597486077 V -0.001514025 0.556450377 0.818700131 Zn 0.773423253 0.199606194 1.582240518 Zn 0.749960204 0.135304455 0.781642829 Zn -0.253611441 0.733627105 0.399575663 Zn -0.268442439 0.769817427 1.218967708 Zn 0.506821234 0.292747874 0.381852863 Zn 0.506802124 0.325182177 1.202284334 Zn -0.001500853 0.294031283 0.382768264 V -0.001515521 0.351598887 1.117067363 Zn 0.250603810 0.733632003 0.399576971 Zn 0.265415703 0.769818325 1.218965850 O 0.249848559 0.150725315 0.290094913 O 0.242257061 0.187216202 1.090470337 O 0.506815309 0.591008826 0.315241432 O 0.506806132 0.617412032 1.110506943 O -0.001504223 0.588083275 0.304046908 O -0.001514325 0.646841880 1.108239144 O 0.763788323 0.150727643 0.290091936 O 0.771351775 0.187217413 1.090473233 O -0.240169294 0.711269722 0.728217741 O -0.259058564 0.778479467 1.519114998 O 0.506804668 0.291853501 0.694972879 O 0.506803627 0.335223122 1.504166824 O -0.001514291 0.289945749 0.706860311 O -0.001518486 0.354729221 1.445715184 O 0.237137896 0.711276026 0.728218680 O 0.256020868 0.778477949 1.519112634 K_POINTS automatic 6 6 4 0 0 0 thank you in advance AIT M'HID Abdelhamid
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