<div dir="ltr"><div>hello<br></div>i am doing Mg2Ge calculation. 'scf' calculation done well but when i run 'bands' calculation. this error occur<br clear="all"><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
     Error in routine setup (3):<br>STOP 2<br>     problem reading ef from file temp/mg2sGe.save<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br></div><div> i am also pasting both input files<br>
<br></div><div> (scf calculation)<br><br>&control<br>    calculation = 'scf'<br>    restart_mode='from_scratch',<br>    prefix='mg2Ge',<br>    pseudo_dir = '.'<br>    outdir='temp'<br>
     verbosity= 'high'<br>    wf_collect=.true.<br>    <br> /<br>&system<br>    ibrav=  2, celldm(1) =12.056451807, nat= 3, ntyp= 2,<br>    ecutwfc =75.D0, nbnd=8,occupations='smearing', degauss=0.003, smearing='gaussian',<br>
 /<br>&electrons<br> conv_thr    = 1.D-10<br>  mixing_beta = 0.7<br>  diago_full_acc=.true.<br> /<br><br>ATOMIC_SPECIES<br>Mg 24.30 Mg.pbe-mt_fhi.UPF<br>Ge 72.63 Ge.pbe-mt_fhi.UPF<br>K_POINTS (automatic)<br>4 4 4 1 1 1<br>
<br>ATOMIC_POSITIONS (alat)<br>Ge  0.0000000      0.00000000    0.00000000<br>Mg  0.2500000      0.25000000    0.25000000<br>Mg  0.2500000      0.25000000    0.75000000 <br></div><div><br><br></div><div>(bands calculation)<br>
&control<br>    calculation = 'bands'<br>    restart_mode='from_scratch'<br>    prefix= 'mg2sGe'<br>    pseudo_dir = '.'<br>    outdir='temp'<br>     verbosity= 'high'<br>
    wf_collect=.true.<br>    <br> /<br>&system<br>    ibrav=  2, celldm(1) =12.056451807, nat= 3, ntyp= 2,<br>    ecutwfc =75.D0, nbnd=8,<br> /<br>&electrons<br> conv_thr    = 1.D-10<br>  mixing_beta = 0.7<br>  diago_full_acc=.true.<br>
 /<br><br>ATOMIC_SPECIES<br>Mg 24.30 Mg.pbe-mt_fhi.UPF<br>Ge 72.63 Ge.pbe-mt_fhi.UPF<br>K_POINTS (tpiba_b)<br>4<br>0.0 0.0 0.0    50<br>0.5 0.0 0.5    50<br>0.5 0.5 0.5    50<br>0.5 0.25 0.75  50<br>ATOMIC_POSITIONS (alat)<br>
Ge  0.0000000      0.00000000    0.00000000<br>Mg  0.2500000      0.25000000    0.25000000<br>Mg  0.2500000      0.25000000    0.75000000 <br><br></div><div>please tell me where is problem in my input file.<br></div><div>
<br></div><div><div dir="ltr"><div>Regards<br></div>kulwinder kaur<br></div><div>physics department<br></div><div>panjab university chandigarh (india)<br></div>
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