hi,<br>I am new to PwScf and trying some calculation for Co3O4 which has a cubic spinel structure. My input file for SCF is below. I am getting --- from cdiaghg : error #363, info =/= 0 ...... stopping...... in the output and simulation stops. Please  help.<br>
<br>with regards,<br>Sumit<br><br><br>&control<br>    calculation='scf',<br>    restart_mode='from_scratch',<br>    prefix='co3o4'<br>    pseudo_dir = '/home/physics/pseudo/',<br>    outdir='/home/physics/work/project/temp'<br>
 /<br> &system<br>    ibrav = 2, celldm(1) =15.285, nat=71, ntyp= 2,<br>    ecutwfc = 40.0,ecutrho=200,<br>    occupations='smearing', smearing    = "methfessel-paxton",degauss=0.05, nspin=2,<br><br>
 /<br> &electrons<br>    mixing_beta = 0.50<br>    conv_thr =  1.0e-6<br><br>/<br> &ions<br> /<br><br>ATOMIC_SPECIES<br>  Co     58.933  Co.pbe-nd-rrkjus.UPF<br>   O     15.9994   O.pbe-van_ak.UPF<br><br>ATOMIC_POSITIONS    {angstrom}<br>
Co      4.03750000      .00000000      .00000000<br>Co      8.07500000     4.03750000      .00000000<br>Co     6.05625000     2.01875000      .00000000<br>Co     8.07500000      .00000000     4.03750000<br>Co      6.05625000      .00000000     2.01875000<br>
Co      .00000000     4.03750000      .00000000<br>Co      4.03750000     8.07500000      .00000000<br>Co     2.01875000     6.05625000      .00000000<br>Co       .00000000      .00000000     4.03750000<br>Co      1.00937500     1.00937500     1.00937500<br>
Co      4.03750000     4.03750000     4.03750000<br>Co     4.03750000     2.01875000     2.01875000<br>Co      2.01875000     4.03750000     2.01875000<br>Co     2.01875000     2.01875000     4.03750000<br>O      1.90570000     1.90570000     1.90570000<br>
O      1.90570000      .11305000      .11305000<br>O       .11305000     1.90570000      .11305000<br>O       .11305000      .11305000     1.90570000<br>Co      5.04687500     5.04687500     1.00937500<br>Co     8.07500000     8.07500000     4.03750000<br>
Co     8.07500000     6.05625000     2.01875000<br>Co     6.05625000     8.07500000     2.01875000<br>Co     6.05625000     6.05625000     4.03750000<br>O      5.94320000     5.94320000     1.90570000<br>O      5.94320000     4.15055000      .11305000<br>
O      4.15055000     5.94320000      .11305000<br>O      4.15055000     4.15055000     1.90570000<br>Co     4.03750000      .00000000     8.07500000<br>Co     2.01875000      .00000000     6.05625000<br>Co      5.04687500     1.00937500     5.04687500<br>
Co     8.07500000     4.03750000     8.07500000<br>Co     8.07500000     2.01875000     6.05625000<br>Co     6.05625000     4.03750000     6.05625000<br>Co      6.05625000     2.01875000     8.07500000<br>O      5.94320000     1.90570000     5.94320000<br>
O      5.94320000      .11305000     4.15055000<br>O      4.15055000     1.90570000     4.15055000<br>O      4.15055000      .11305000     5.94320000<br>Co     7.06562500     3.02812500     3.02812500<br>O      6.16930000     2.13180000     2.13180000<br>
O      6.16930000     3.92445000     3.92445000<br>O      7.96195000     2.13180000     3.92445000<br>O      7.96195000     3.92445000     2.13180000<br>Co      .00000000     8.07500000     4.03750000<br>Co      .00000000     6.05625000     2.01875000<br>
Co      .00000000     4.03750000     8.07500000<br>Co    .00000000     2.01875000     6.05625000<br>Co     1.00937500     5.04687500     5.04687500<br>Co    4.03750000     8.07500000     8.07500000<br>Co     4.03750000     6.05625000     6.05625000<br>
Co      2.01875000     8.07500000     6.05625000<br>Co     2.01875000     6.05625000     8.07500000<br>O      1.90570000     5.94320000     5.94320000<br>O      1.90570000     4.15055000     4.15055000<br>O       .11305000     5.94320000     4.15055000<br>
O       .11305000     4.15055000     5.94320000<br>Co     3.02812500     7.06562500     3.02812500<br>O      2.13180000     6.16930000     2.13180000<br>O      2.13180000     7.96195000     3.92445000<br>O      3.92445000     6.16930000     3.92445000<br>
O      3.92445000     7.96195000     2.13180000<br>Co      3.02812500     3.02812500     7.06562500<br>O      2.13180000     2.13180000     6.16930000<br>O      2.13180000     3.92445000     7.96195000<br>O      3.92445000     2.13180000     7.96195000<br>
O      3.92445000     3.92445000     6.16930000<br>Co      7.06562500     7.06562500     7.06562500<br>O      6.16930000     6.16930000     6.16930000<br>O      6.16930000     7.96195000     7.96195000<br>O      7.96195000     6.16930000     7.96195000<br>
O      7.96195000     7.96195000     6.16930000<br><br>K_POINTS {automatic}<br>  2 2 2 0 0 0<br><br>