<div dir="ltr">Use latest version 5.1.2<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, May 16, 2015 at 9:35 AM, 高强 <span dir="ltr"><<a href="mailto:gaoq13@lzu.edu.cn" target="_blank">gaoq13@lzu.edu.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>I am using quantum espresso-5.1.1 version.<br>Thanks for you kind help. But how to tackle this problem?<br><blockquote name="replyContent" style="padding-left:5px;margin-left:5px;border-left:#b6b6b6 2px solid;margin-right:0">-----原始邮件-----<br>
<b>发件人:</b><span>"Paolo Giannozzi" <<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@gmail.com</a>></span><br>
<b>发送时间:</b><span>2015-05-16 15:28:06 (星期六)</span><br>
<b>收件人:</b> "PWSCF Forum" <<a href="mailto:pw_forum@pwscf.org" target="_blank">pw_forum@pwscf.org</a>><br>
<b>抄送:</b> <br>
<b>主题:</b> Re: [Pw_forum] A quesion on phonon calculation<div><div class="h5"><br><br><div dir="ltr"><div>Code version? If I remember correctly this was fixed 11 months ago:<br><a href="http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F&view=rev&revision=11040" target="_blank">http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2F&view=rev&revision=11040</a><br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, May 16, 2015 at 9:18 AM, 高强 <span dir="ltr"><<a href="mailto:gaoq13@lzu.edu.cn" target="_blank">gaoq13@lzu.edu.cn</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear all<br>
I am using ph.x to do phonon calculations. But when I am doing calculations, the programme reported a problem.<br>
<br>
At line 104 of file ef_shift.f90 (unit = 6, file = 'stdout')<br>
Fortran runtime error: Expected REAL for item 3 in formatted transfer, got INTEGER<br>
(5x,"Pert. #",i3,": Fermi energy shift (Ry) =", 2es15.4)<br>
<br>
The <a href="http://scf.in" target="_blank">scf.in</a> file is as following:<br>
&control<br>
calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='si'<br>
pseudo_dir = './',<br>
outdir='./'<br>
/<br>
&SYSTEM<br>
ibrav = 4,<br>
celldm(1) = 8.0502333260928,<br>
celldm(3) = 4.6948356807512,<br>
nat = 7,<br>
ntyp = 2,<br>
ecutwfc = 30 ,<br>
ecutrho = 300 ,<br>
occupations = 'smearing' ,<br>
degauss = 0.02 ,<br>
smearing = 'gaussian' ,<br>
/<br>
&ELECTRONS<br>
diagonalization = 'david'<br>
conv_thr = 1.0d-8<br>
mixing_beta = 0.7 ,<br>
/<br>
ATOMIC_SPECIES<br>
C 12.01100 C.pbe-van_ak.UPF<br>
Li 6.91400 Li.pbe-n-van.UPF<br>
ATOMIC_POSITIONS alat<br>
Li 0.000000000 0.000000000 0.458863123<br>
C 0.336574542 -0.000000000 -0.000000000<br>
C -0.336574542 -0.000000000 0.000000000<br>
C 0.168287271 0.291482104 -0.000000000<br>
C 0.168287271 -0.291482104 0.000000000<br>
C -0.168287271 0.291482104 -0.000000000<br>
C -0.168287271 -0.291482104 0.000000000<br>
K_POINTS automatic<br>
6 6 1 1 1 1<br>
<br>
<br>
<br>
Now is the <a href="http://elph.in" target="_blank">elph.in</a> file<br>
<br>
<br>
Electron-phonon coefficients for Al<br>
&inputph<br>
tr2_ph=1.0d-8,<br>
prefix='si',<br>
fildvscf='aldv',<br>
amass(1)=6.91400,<br>
amass(2)=12.01100,<br>
outdir='./',<br>
fildyn='al.dyn',<br>
electron_phonon='interpolated',<br>
el_ph_sigma=0.05,<br>
el_ph_nsigma=10,<br>
trans=.true.,<br>
ldisp=.true.<br>
nq1=3, nq2=3, nq3=1<br>
/<br>
~<br>
~<br>
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