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Dear Ali,<br><br>I've noticed that where you are supposed to write the atomic mass you've written the atomic number, i.e. instead of <br> /<br>ATOMIC_SPECIES<br> La 57 La.UPF<br> Fe 26 Fe.UPF<br>
O 8 O.UPF<br> As 33 As.UPF<br><br>It should read,<br><br> /<br>ATOMIC_SPECIES<br> La <span class="grigio"><b>138.9055</b></span> La.UPF<br> Fe <span class="grigio"><b>55.845</b></span> Fe.UPF<br>
O <span class="grigio"><b>15.9994</b></span> O.UPF<br> As <span class="grigio"><b>74.9216</b></span> As.UPF<br><br>This correction might help?<br><br>Bests,<br>Vasse<br><br><br><br><hr id="stopSpelling">From: tavana.ali@gmail.com<br>Date: Thu, 18 Nov 2010 16:32:37 +0330<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] Error in phonon calculation<br><br><div dir="ltr"><br>Yes, I am using 4.2.1<br>These are my input files:<br><br>======================================================<br> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br>
prefix='La',<br> pseudo_dir = './',<br> outdir='./tmp'<br> /<br> &system<br> ibrav=6, celldm(1) =7.616, celldm(3) =2.168, nat=8, ntyp=4,<br> nspin = 1,<br> ecutwfc = 24.0, ecutrho = 240.0,<br>
occupations='smearing', smearing='methfessel-paxton', degauss=0.02<br> /<br> &electrons<br> conv_thr = 1.0e-10<br> mixing_beta = 0.7 <br> /<br>ATOMIC_SPECIES<br> La 57 La.UPF<br> Fe 26 Fe.UPF<br>
O 8 O.UPF<br> As 33 As.UPF<br><br>ATOMIC_POSITIONS crystal<br>Fe 0.250000000 0.750000000 0.000000000<br>Fe 0.750000000 0.250000000 0.000000000<br>As 0.750000000 0.750000000 0.169696326<br>
As 0.250000000 0.250000000 0.830303674<br>O 0.250000000 0.750000000 0.500000000<br>O 0.750000000 0.250000000 0.500000000<br>La 0.750000000 0.750000000 0.657729323<br>La 0.250000000 0.250000000 0.342270677<br>
<br>K_POINTS automatic<br>8 8 4 0 0 0<br>=====================================================<br>phonons at Gamma<br> &inputph<br> tr2_ph=1.0d-18,<br> prefix='La',<br> outdir='./tmp',<br> fildyn='La.dyn',<br>
trans=.true.,<br> /<br>0.0 0.0 0.0<br>======================================================<br><br>Bests,<br>Ali<br><br>-- <br>Ali Tavana<br>PhD Candidate,<br>Magnet Research Lab. (MRL)<br>Sharif University of Technology,<br>
Tehran, Iran.<br>Tel: +98 21 6616 4544<br>Fax:+98 21 4446 0799<br>
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