<div dir="ltr"><br>Dear QE Users,<div>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:<br>lspinorb = .true.<br>noncolin = .true.<br>lforcet = .true.<br>nosym = .true.</div><div>angle1(3) = 90.0 ,<br>angle2(3) = 0.0 ,<br>the calculation starts normally but it always crashes at the 5th iteration with the following error:</div><div><br></div><div><br></div><div>The potential is recalculated from file :</div><div>     ./pwscf.save/charge-density.dat<br><br>     Starting wfc are  420 randomized atomic wfcs<br><br>     Band Structure Calculation<br>     Davidson diagonalization with overlap<br><br>     Computing kpt #:     1<br>     total cpu time spent up to now is      441.9 secs<br><br>     Computing kpt #:     2<br>     total cpu time spent up to now is      870.4 secs<br><br>     Computing kpt #:     3<br>     total cpu time spent up to now is     1298.5 secs<br><br>     Computing kpt #:     4<br>     total cpu time spent up to now is     1727.5 secs<br><br>     Computing kpt #:     5<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     Error in routine davcio (10):<br>     error while writing from file "./pwscf.wfc1"<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>--------------------------------------------------------------------------<br>MPI_ABORT was invoked on rank 11 in communicator MPI_COMM_WORLD<br>with errorcode 1.<br><br>NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.<br>You may or may not see output from other processes, depending on<br>exactly when Open MPI kills them.<br></div><div><br></div><div><br>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.</div><div>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.</div><div>please if someone has some suggestion or solution for this I will be grateful. my SCF and nscf input files are attached below:</div><div>  &CONTROL<br>                 calculation = 'scf' ,<br>                  wf_collect = .true. ,<br>                      outdir = '.' ,<br>                  pseudo_dir = '.' ,<br>                   verbosity = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 4,<br>                   celldm(1) = 12.52607761d0,<br>                   celldm(3) = 1.605457408d0,<br>                         nat = 32,<br>                        ntyp = 3,<br>                     ecutwfc = 60.0d0 ,<br>                     ecutrho = 480.0d0 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.002000d0 ,<br>                    smearing = 'gaussian' ,<br>                       nspin = 2 ,<br>   starting_magnetization(3) = 1,<br> /<br> &ELECTRONS<br>                    conv_thr = 1d-06 ,<br>                 mixing_mode = 'local-TF' ,<br>                 mixing_beta = 0.700d0 ,<br>             diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>    O   15.99940  O.pbe-van_ak.UPF <br>   Zn   65.40900  Zn.pbe-van.UPF <br>    V   50.94150  V.pbe-spnl-rrkjus_psl.1.0.0.UPF <br>ATOMIC_POSITIONS alat <br>   Zn      0.240182885    0.199610413    1.582244186    <br>   Zn      0.263651966    0.135298186    0.781639746    <br>   Zn      0.506801880    0.624958287    1.611528744    <br>   Zn      0.506804313    0.577619725    0.805562303    <br>   Zn     -0.001518943    0.627707492    1.597486077    <br>    V     -0.001514025    0.556450377    0.818700131    <br>   Zn      0.773423253    0.199606194    1.582240518    <br>   Zn      0.749960204    0.135304455    0.781642829    <br>   Zn     -0.253611441    0.733627105    0.399575663    <br>   Zn     -0.268442439    0.769817427    1.218967708    <br>   Zn      0.506821234    0.292747874    0.381852863    <br>   Zn      0.506802124    0.325182177    1.202284334    <br>   Zn     -0.001500853    0.294031283    0.382768264    <br>    V     -0.001515521    0.351598887    1.117067363    <br>   Zn      0.250603810    0.733632003    0.399576971    <br>   Zn      0.265415703    0.769818325    1.218965850    <br>    O      0.249848559    0.150725315    0.290094913    <br>    O      0.242257061    0.187216202    1.090470337    <br>    O      0.506815309    0.591008826    0.315241432    <br>    O      0.506806132    0.617412032    1.110506943    <br>    O     -0.001504223    0.588083275    0.304046908    <br>    O     -0.001514325    0.646841880    1.108239144    <br>    O      0.763788323    0.150727643    0.290091936    <br>    O      0.771351775    0.187217413    1.090473233    <br>    O     -0.240169294    0.711269722    0.728217741    <br>    O     -0.259058564    0.778479467    1.519114998    <br>    O      0.506804668    0.291853501    0.694972879    <br>    O      0.506803627    0.335223122    1.504166824    <br>    O     -0.001514291    0.289945749    0.706860311    <br>    O     -0.001518486    0.354729221    1.445715184    <br>    O      0.237137896    0.711276026    0.728218680    <br>    O      0.256020868    0.778477949    1.519112634    <br>K_POINTS automatic <br>  6 6 4   0 0 0 <br><div>=====================================================</div><div> &CONTROL<br>                 calculation = 'nscf' ,<br>                  wf_collect = .true. ,<br>                      outdir = '.' ,<br>                  pseudo_dir = '.' ,<br>                   verbosity = 'high' ,<br> /<br> &SYSTEM<br>                       ibrav = 4,<br>                   celldm(1) = 12.52607761d0,<br>                   celldm(3) = 1.605457408d0,<br>                         nat = 32,<br>                        ntyp = 3,<br>                     ecutwfc = 60.0d0 ,<br>                     ecutrho = 480.0d0 ,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.002000d0 ,<br>                    smearing = 'gaussian' ,<br>                    lspinorb = .true.<br>                    noncolin = .true.<br>                        lforcet = .true.<br>                       nosym = .true.<br> starting_magnetization(3) = 1.0,<br>                   angle1(3) = 90.0 ,<br>                    angle2(3) = 0.0 ,<br> /<br> &ELECTRONS<br>                    conv_thr = 1d-04 ,<br>                 mixing_mode = 'local-TF' ,<br>                 mixing_beta = 0.700d0 ,<br>             diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br>     <br>    O   15.99940  O.rel-pbe-n-rrkjus_psl.1.0.0.UPF <br>   Zn   65.40900  Zn.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF <br>    V   50.94150  V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF<br>ATOMIC_POSITIONS alat <br>   Zn      0.240182885    0.199610413    1.582244186    <br>   Zn      0.263651966    0.135298186    0.781639746    <br>   Zn      0.506801880    0.624958287    1.611528744    <br>   Zn      0.506804313    0.577619725    0.805562303    <br>   Zn     -0.001518943    0.627707492    1.597486077    <br>    V     -0.001514025    0.556450377    0.818700131    <br>   Zn      0.773423253    0.199606194    1.582240518    <br>   Zn      0.749960204    0.135304455    0.781642829    <br>   Zn     -0.253611441    0.733627105    0.399575663    <br>   Zn     -0.268442439    0.769817427    1.218967708    <br>   Zn      0.506821234    0.292747874    0.381852863    <br>   Zn      0.506802124    0.325182177    1.202284334    <br>   Zn     -0.001500853    0.294031283    0.382768264    <br>    V     -0.001515521    0.351598887    1.117067363    <br>   Zn      0.250603810    0.733632003    0.399576971    <br>   Zn      0.265415703    0.769818325    1.218965850    <br>    O      0.249848559    0.150725315    0.290094913    <br>    O      0.242257061    0.187216202    1.090470337    <br>    O      0.506815309    0.591008826    0.315241432    <br>    O      0.506806132    0.617412032    1.110506943    <br>    O     -0.001504223    0.588083275    0.304046908    <br>    O     -0.001514325    0.646841880    1.108239144    <br>    O      0.763788323    0.150727643    0.290091936    <br>    O      0.771351775    0.187217413    1.090473233    <br>    O     -0.240169294    0.711269722    0.728217741    <br>    O     -0.259058564    0.778479467    1.519114998    <br>    O      0.506804668    0.291853501    0.694972879    <br>    O      0.506803627    0.335223122    1.504166824    <br>    O     -0.001514291    0.289945749    0.706860311    <br>    O     -0.001518486    0.354729221    1.445715184    <br>    O      0.237137896    0.711276026    0.728218680    <br>    O      0.256020868    0.778477949    1.519112634    <br>K_POINTS automatic <br>  6 6 4   0 0 0 <br></div><div><br></div><div>thank you in advance<br></div><div>AIT M'HID Abdelhamid</div><div><br><br><br></div></div><img width="0" height="0" class="mailtrack-img" alt="" style="display:flex" src="https://mailtrack.io/trace/mail/a1a155cfe8f95bda8cc623095301a30f43d1fea5.png?u=6384068"></div>