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<body class='hmmessage'><div dir='ltr'><span id="result_box" class="short_text" lang="en"><span class="hps">thank you very much</span></span>!<br><br>> I'm afraid I cannot help you more than this, at least without seeing your input file.<br><br>this is part of my input file:<br>======================================================<br> &control<br> calculation='scf',<br> prefix='tst-pbe0-fm5fo',<br> pseudo_dir='/workdir/share/pseudo_sakhraoui',<br> outdir='/home/ipcms/sakhraoui/scratch',<br> restart_mode='restart',<br> verbosity='high', wf_collect = .True.,<br> disk_io=.true., max_seconds=40000,<br> /<br> &system<br> ibrav=6, A=4.18, C=24.72,<br> nat =38, ntyp=4,<br> ecutwfc =80,<br> occupations='smearing', smearing='mv', degauss=0.01,<br> nspin = 2, starting_magnetization(1)=0.5, starting_magnetization(2)=0.5,<br> starting_magnetization(3)=0.3,<br> input_dft='pbe0', nqx1=2, nqx2=2, nqx3=2,<br> exxdiv_treatment='gygi-baldereschi',<br>/<br> &electrons<br> mixing_mode = 'local-TF' ,<br> mixing_beta = 0.4, diagonalization = 'david' ,<br> conv_thr = 1.0d-6, electron_maxstep=10000,<br>/<br>ATOMIC_SPECIES<br> Fe1 55.85 Fe.pbe-mt_fhi.UPF<br> Fe2 55.85 Fe.pbe-mt_fhi.UPF<br> Rh 102.91 Rh.pbe-mt_fhi.UPF<br> Mg 24.305 Mg.pbe-mt_fhi.UPF<br> O 10.999 O.pbe-mt_fhi.UPF<br>ATOMIC_POSITIONS {angstrom}<br>..................<br>K_POINTS {automatic}<br> 8 8 2 1 1 1<br><br><br>======================================================<br><br> </div></body>
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