[Pw_forum] Error : from cdiaghg : error #363, info =/= 0

[dev sharma]

hi,
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.

with regards,
Sumit


&control
    calculation='scf',
    restart_mode='from_scratch',
    prefix='co3o4'
    pseudo_dir = '/home/physics/pseudo/',
    outdir='/home/physics/work/project/temp'
 /
 &system
    ibrav = 2, celldm(1) =15.285, nat=71, ntyp= 2,
    ecutwfc = 40.0,ecutrho=200,
    occupations='smearing', smearing    = "methfessel-paxton",degauss=0.05,
nspin=2,

 /
 &electrons
    mixing_beta = 0.50
    conv_thr =  1.0e-6

/
 &ions
 /

ATOMIC_SPECIES
  Co     58.933  Co.pbe-nd-rrkjus.UPF
   O     15.9994   O.pbe-van_ak.UPF

ATOMIC_POSITIONS    {angstrom}
Co      4.03750000      .00000000      .00000000
Co      8.07500000     4.03750000      .00000000
Co     6.05625000     2.01875000      .00000000
Co     8.07500000      .00000000     4.03750000
Co      6.05625000      .00000000     2.01875000
Co      .00000000     4.03750000      .00000000
Co      4.03750000     8.07500000      .00000000
Co     2.01875000     6.05625000      .00000000
Co       .00000000      .00000000     4.03750000
Co      1.00937500     1.00937500     1.00937500
Co      4.03750000     4.03750000     4.03750000
Co     4.03750000     2.01875000     2.01875000
Co      2.01875000     4.03750000     2.01875000
Co     2.01875000     2.01875000     4.03750000
O      1.90570000     1.90570000     1.90570000
O      1.90570000      .11305000      .11305000
O       .11305000     1.90570000      .11305000
O       .11305000      .11305000     1.90570000
Co      5.04687500     5.04687500     1.00937500
Co     8.07500000     8.07500000     4.03750000
Co     8.07500000     6.05625000     2.01875000
Co     6.05625000     8.07500000     2.01875000
Co     6.05625000     6.05625000     4.03750000
O      5.94320000     5.94320000     1.90570000
O      5.94320000     4.15055000      .11305000
O      4.15055000     5.94320000      .11305000
O      4.15055000     4.15055000     1.90570000
Co     4.03750000      .00000000     8.07500000
Co     2.01875000      .00000000     6.05625000
Co      5.04687500     1.00937500     5.04687500
Co     8.07500000     4.03750000     8.07500000
Co     8.07500000     2.01875000     6.05625000
Co     6.05625000     4.03750000     6.05625000
Co      6.05625000     2.01875000     8.07500000
O      5.94320000     1.90570000     5.94320000
O      5.94320000      .11305000     4.15055000
O      4.15055000     1.90570000     4.15055000
O      4.15055000      .11305000     5.94320000
Co     7.06562500     3.02812500     3.02812500
O      6.16930000     2.13180000     2.13180000
O      6.16930000     3.92445000     3.92445000
O      7.96195000     2.13180000     3.92445000
O      7.96195000     3.92445000     2.13180000
Co      .00000000     8.07500000     4.03750000
Co      .00000000     6.05625000     2.01875000
Co      .00000000     4.03750000     8.07500000
Co    .00000000     2.01875000     6.05625000
Co     1.00937500     5.04687500     5.04687500
Co    4.03750000     8.07500000     8.07500000
Co     4.03750000     6.05625000     6.05625000
Co      2.01875000     8.07500000     6.05625000
Co     2.01875000     6.05625000     8.07500000
O      1.90570000     5.94320000     5.94320000
O      1.90570000     4.15055000     4.15055000
O       .11305000     5.94320000     4.15055000
O       .11305000     4.15055000     5.94320000
Co     3.02812500     7.06562500     3.02812500
O      2.13180000     6.16930000     2.13180000
O      2.13180000     7.96195000     3.92445000
O      3.92445000     6.16930000     3.92445000
O      3.92445000     7.96195000     2.13180000
Co      3.02812500     3.02812500     7.06562500
O      2.13180000     2.13180000     6.16930000
O      2.13180000     3.92445000     7.96195000
O      3.92445000     2.13180000     7.96195000
O      3.92445000     3.92445000     6.16930000
Co      7.06562500     7.06562500     7.06562500
O      6.16930000     6.16930000     6.16930000
O      6.16930000     7.96195000     7.96195000
O      7.96195000     6.16930000     7.96195000
O      7.96195000     7.96195000     6.16930000

K_POINTS {automatic}
  2 2 2 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090714/a7f4a4e8/attachment.htm