[Pw_forum] vc-relax "insulators"

[crispulo enrique deluque toro]

Dear all

I want to do a calculation vc_relax for a perovskite antiferromagnetic
insulating properties, but unfortunately I can not get that converges

Sending data file.

I appreciate any cooperation you can give me.



 &control
    calculation = 'vc-relax',
    restart_mode = 'from_scratch'
    prefix ='afm01',
    tstress = .true.,
    tprnfor = .true.,
    pseudo_dir = '/home/deluque/espresso-4.3.2/pseudo/',
    outdir=$SCRATCH
 /
 &system
    ibrav=  1,
    celldm(1) = 15.035622339,
    nat=  40,
    ntyp= 7,
    nspin = 2,
    starting_magnetization(1)= 0.5, starting_magnetization(2)= 0.5,  !! Sr
- Zr
    starting_magnetization(3)= 0.7, starting_magnetization(4)=-0.7,  !! Mn1
- Mn2
    starting_magnetization(5)=-0.7, starting_magnetization(7)= 0.7,  !! Mn3
- Mn4
    starting_magnetization(7)= 0.5,                                  !! O
    ecutwfc = 60,
    ecutrho = 720.0,
    occupations='smearing',
    degauss=0.02,
 /
 &electrons
   diagonalization = 'david',
   mixing_mode = 'plain',
   conv_thr =  1.0d-7
    mixing_beta = 0.3
/
&IONS
bfgs_ndim = 1,
/
&CELL
  cell_dynamics = 'bfgs'
  cell_dofree = 'all'
/
ATOMIC_SPECIES
 Sr  87.620    Sr.pbe-sp-van.UPF
 Zr  91.224    Zr.pbe-nsp-van.UPF
 Mn1 54.93805  Mn.pbe-sp-van_mit.UPF
 Mn2 54.93805  Mn.pbe-sp-van_mit.UPF
 Mn3 54.93805  Mn.pbe-sp-van_mit.UPF
 Mn4 54.93805  Mn.pbe-sp-van_mit.UPF
 O   15.9994   O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
  Sr  0.250000000     0.250000000     0.250000000
  Sr  0.750000000     0.250000000     0.250000000
  Sr  0.750000000     0.750000000     0.250000000
  Sr  0.250000000     0.750000000     0.250000000
  Sr  0.250000000     0.750000000     0.750000000
  Sr  0.250000000     0.250000000     0.750000000
  Sr  0.750000000     0.250000000     0.750000000
  Sr  0.750000000     0.750000000     0.750000000
  Zr  0.000000000     0.500000000     0.500000000
  Zr  0.500000000     0.000000000     0.500000000
  Zr  0.500000000     0.500000000     0.000000000
  Zr  0.000000000     0.000000000     0.000000000
  Mn1 0.500000000     0.000000000     0.000000000
  Mn2 0.000000000     0.500000000     0.000000000
  Mn3 0.000000000     0.000000000     0.500000000
  Mn4 0.500000000     0.500000000     0.500000000
  O   0.260000000     0.000000000     0.000000000
  O   0.000000000     0.260000000     0.000000000
  O   0.740000000     0.000000000     0.000000000
  O   0.000000000     0.740000000     0.000000000
  O   0.000000000     0.000000000     0.740000000
  O   0.000000000     0.000000000     0.260000000
  O   0.260000000     0.500000000     0.500000000
  O   0.000000000     0.760000000     0.500000000
  O   0.740000000     0.500000000     0.500000000
  O   0.000000000     0.240000000     0.500000000
  O   0.000000000     0.500000000     0.240000000
  O   0.000000000     0.500000000     0.760000000
  O   0.760000000     0.000000000     0.500000000
  O   0.500000000     0.260000000     0.500000000
  O   0.240000000     0.000000000     0.500000000
  O   0.500000000     0.740000000     0.500000000
  O   0.500000000     0.000000000     0.240000000
  O   0.500000000     0.000000000     0.760000000
  O   0.760000000     0.500000000     0.000000000
  O   0.500000000     0.760000000     0.000000000
  O   0.240000000     0.500000000     0.000000000
  O   0.500000000     0.240000000     0.000000000
  O   0.500000000     0.500000000     0.740000000
  O   0.500000000     0.500000000     0.260000000
K_POINTS automatic
  5 5 5   0 0 0

-- 

*Crispulo E. Deluque Toro*
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