<div dir="ltr"><div>Dear Sir/Madam<br>We have recently installed QE-5.4 in the directory. 
<br></div><div>we run a job for pw.x using following command:<br>==============================<wbr>==============================<wbr>==<br>mpirun -np $NPROCS ${ESPRESSO_ROOT}/bin/pw.x  <<a target="_blank" href="http://zno.relax.in">zno.relax.in</a> &> zno_relax.txt<br>==============================<wbr>==============================<wbr>==<br><br>But it shows following error<br> =============================<wbr>==============================<wbr>==============================<wbr>====<br>Fatal error in MPI_Group_incl: Invalid rank, error stack:<br>MPI_Group_incl(156)...........<wbr>...: MPI_Group_incl(group=0x8800000<wbr>2, n=64, ranks=0x2603400, new_group=0x7fffda873778) failed<br>MPIR_Group_check_valid_ranks(2<wbr>57): Duplicate ranks in rank array at index 8, has value 0 which is also the value at index 0<br>==============================<wbr>==============================<wbr>==============================<wbr>===<br><br><br>=================<br></div><div>The input file is<br>===============<br></div>&CONTROL<br>!calculation = "scf",<br>calculation = 'vc-relax',<br>restart_mode='from_scratch',<br>!restart_mode='restart',<br>prefix = "ZNO",<br>pseudo_dir = "/home/external/aca/pradips/<wbr>qmespresso/potentials/",<br>outdir = "TMP_DIR",<br>!nstep=1000,<br>forc_conv_thr = 1.0D-3,<br>disk_io='high',<br>/<br>&SYSTEM<br>ibrav=0,<br>!celldm(1) =6.330582528,<br>nat=18, ntyp= 3, tot_charge=0.0,<br>occupations='smearing', smearing='gauss', degauss=0.001,<br>ecutwfc =140.0, !better 140 if too small convergence is not acheived and if too large have memory issue<br>ecutrho =560.0, !better to keep 10 times ecutwfc<br>!nr1=60,nr2=60,nr3=1,<br>!vdw_corr='Grimme-D2'<br>vdw_corr='ts-vdW'<br>nspin=2,!1 ,2 or 4 non, spin along z,spin magnetizetion in generic direction<br>starting_magnetization(1)= 0.003,<br>/<br>&ELECTRONS<br>mixing_mode='plain',<br>mixing_beta = 0.5,<br>startingwfc='random',<br>conv_thr = 1.0d-10,<br>/<br>&IONS<br>ion_dynamics='bfgs',<br>!ion_positions='from_input',<br>! trust_radius_ini=1.0d-1,<br>!   trust_radius_max=1.0d-3,<br>/<br>&CELL<br>cell_dynamics='bfgs',<br>cell_factor=10,<br>/<br>ATOMIC_SPECIES<br>Zn 65.409 Zn.pbe-d-hgh.UPF<br>O 15.999 O.pbe-hgh.UPF<br>Al 26.9815386 Al.pbe-hgh.UPF<br>K_POINTS automatic<br>6 6 1 0 0 0<br>CELL_PARAMETERS (angstrom)<br>   3.842263623  -6.632836491  -0.000000000<br>   3.841193017   6.632258570   0.000000000<br>   0.000000000  -0.000000000   20.000000000<br><br>ATOMIC_POSITIONS (angstrom)<br>O       1.64316210       -0.93780403        2.19491689<br>O       3.39586199        1.81576813        2.15414423<br>O       4.90310690        4.71030578        2.10304279<br>O       3.26801979       -3.77491426        2.24678444<br>O       4.90312198       -0.79524830        2.20324294<br>O       6.41037520        1.81577209        2.15412539<br>O       4.90312792       -6.60906681        2.29269709<br>O       6.53823127       -3.77492396        2.24677362<br>O       8.16307066       -0.93781327        2.19488231<br>Zn      1.63411410        0.94472754        2.16548083<br>Zn      3.26801687        3.77652009        2.11943151<br>Zn      4.90310105        6.60876713        2.06792438<br>Zn      3.26892853       -1.88732667        2.21640255<br>Zn      6.53818997        3.77651121        2.11941512<br>Zn      4.90312260       -4.72045538        2.26207899<br>Zn      6.53729795       -1.88732511        2.21638362<br>Zn      8.17211183        0.94471853        2.16544718<br>Al      4.90310193        0.94515020        2.17094412<br>==============================<wbr>=============<br><br><br><br><br>Kindly help me in this regard, <br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div><div><div>Dr. Pradip B. Shelke<br></div>Associate Professor,<br></div>Department of Physics,<br></div>Ahmednagar College, Ahmednagar, India.<br></div><div>Contact: 9422226924<br></div></div></div>
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