Dear all<br><br><span id="result_box" class="" lang="en"><span class="hps">I want to do</span> <span class="hps">a calculation</span> <span class="hps">vc_relax</span> <span class="hps">for a</span> <span class="hps">perovskite</span> <span class="hps">antiferromagnetic</span> <span class="hps">insulating</span> <span class="hps">properties</span><span>,</span> <span class="hps">but unfortunately</span> <span class="hps">I can not get</span> <span class="hps">that converges</span><br>
<br> <span class="hps">Sending</span> <span class="hps">data</span> <span class="hps">file.</span><br><br> <span class="hps">I appreciate any</span> <span class="hps">cooperation</span> <span class="hps">you can give me</span><span class="">.</span></span><br>
<br><br><br> &control<br>    calculation = 'vc-relax',<br>    restart_mode = 'from_scratch'<br>    prefix ='afm01',<br>    tstress = .true.,<br>    tprnfor = .true., <br>    pseudo_dir = '/home/deluque/espresso-4.3.2/pseudo/',<br>
    outdir=$SCRATCH<br> /<br> &system<br>    ibrav=  1, <br>    celldm(1) = 15.035622339, <br>    nat=  40, <br>    ntyp= 7,<br>    nspin = 2,<br>    starting_magnetization(1)= 0.5, starting_magnetization(2)= 0.5,  !! Sr - Zr<br>
    starting_magnetization(3)= 0.7, starting_magnetization(4)=-0.7,  !! Mn1 - Mn2<br>    starting_magnetization(5)=-0.7, starting_magnetization(7)= 0.7,  !! Mn3 - Mn4<br>    starting_magnetization(7)= 0.5,                                  !! O<br>
    ecutwfc = 60,<br>    ecutrho = 720.0,<br>    occupations='smearing', <br>    degauss=0.02,<br> /<br> &electrons<br>   diagonalization = 'david', <br>   mixing_mode = 'plain',<br>   conv_thr =  1.0d-7<br>
    mixing_beta = 0.3<br>/<br>&IONS<br>bfgs_ndim = 1,<br>/<br>&CELL<br>  cell_dynamics = 'bfgs'<br>  cell_dofree = 'all'<br>/<br>ATOMIC_SPECIES<br> Sr  87.620    Sr.pbe-sp-van.UPF <br> Zr  91.224    Zr.pbe-nsp-van.UPF<br>
 Mn1 54.93805  Mn.pbe-sp-van_mit.UPF    <br> Mn2 54.93805  Mn.pbe-sp-van_mit.UPF<br> Mn3 54.93805  Mn.pbe-sp-van_mit.UPF<br> Mn4 54.93805  Mn.pbe-sp-van_mit.UPF<br> O   15.9994   O.pbe-van_ak.UPF  <br>ATOMIC_POSITIONS crystal<br>
  Sr  0.250000000     0.250000000     0.250000000    <br>  Sr  0.750000000     0.250000000     0.250000000<br>  Sr  0.750000000     0.750000000     0.250000000<br>  Sr  0.250000000     0.750000000     0.250000000<br>  Sr  0.250000000     0.750000000     0.750000000<br>
  Sr  0.250000000     0.250000000     0.750000000<br>  Sr  0.750000000     0.250000000     0.750000000<br>  Sr  0.750000000     0.750000000     0.750000000 <br>  Zr  0.000000000     0.500000000     0.500000000<br>  Zr  0.500000000     0.000000000     0.500000000<br>
  Zr  0.500000000     0.500000000     0.000000000<br>  Zr  0.000000000     0.000000000     0.000000000    <br>  Mn1 0.500000000     0.000000000     0.000000000    <br>  Mn2 0.000000000     0.500000000     0.000000000<br>  Mn3 0.000000000     0.000000000     0.500000000<br>
  Mn4 0.500000000     0.500000000     0.500000000<br>  O   0.260000000     0.000000000     0.000000000   <br>  O   0.000000000     0.260000000     0.000000000   <br>  O   0.740000000     0.000000000     0.000000000    <br>
  O   0.000000000     0.740000000     0.000000000    <br>  O   0.000000000     0.000000000     0.740000000    <br>  O   0.000000000     0.000000000     0.260000000    <br>  O   0.260000000     0.500000000     0.500000000    <br>
  O   0.000000000     0.760000000     0.500000000    <br>  O   0.740000000     0.500000000     0.500000000    <br>  O   0.000000000     0.240000000     0.500000000    <br>  O   0.000000000     0.500000000     0.240000000    <br>
  O   0.000000000     0.500000000     0.760000000    <br>  O   0.760000000     0.000000000     0.500000000    <br>  O   0.500000000     0.260000000     0.500000000    <br>  O   0.240000000     0.000000000     0.500000000    <br>
  O   0.500000000     0.740000000     0.500000000    <br>  O   0.500000000     0.000000000     0.240000000    <br>  O   0.500000000     0.000000000     0.760000000    <br>  O   0.760000000     0.500000000     0.000000000    <br>
  O   0.500000000     0.760000000     0.000000000    <br>  O   0.240000000     0.500000000     0.000000000    <br>  O   0.500000000     0.240000000     0.000000000    <br>  O   0.500000000     0.500000000     0.740000000    <br>
  O   0.500000000     0.500000000     0.260000000     <br>K_POINTS automatic<br>  5 5 5   0 0 0<br clear="all"><br>-- <br><font style="font-family:tahoma,sans-serif" size="2"><br></font><div style="text-align:center"><font style="font-family:tahoma,sans-serif" size="2"><u style="color:rgb(51,51,255)"><b>Crispulo E. Deluque Toro</b></u><br>

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