<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear All,</div><div>What's the right procedure to obtain Tc of a crystal in QE? To calculate Tc, I followed the sequence in example 03 and successfully completed the run of example 03. However, when I turned to another material (see input below), i was stopped in the last step calculations using lambda.x. The calculation gives an error of "forrtl: severe (24): end-of-file during read, unit 5, file /proc/28120/fd/0", when lambda.x runs in parallel; and it gives an error of "forrtl: No such file or directory forrtl: severe (29): file not found, unit 4, file /home/jibiaoli/calc/new/lambda/fort.4" when lambda.x runs on one cpu. Are there some errors in my input files? Thank you for your help.<br></div><div><br></div><div>bulk.scf.fit.inp<br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,<br> prefix = 'bulk' ,<br> /<br> &SYSTEM<br> ibrav = 1,<br> celldm(1) = 5.365696156,<br> nat = 8,<br> ntyp = 3,<br> ecutwfc = 45 ,<br> ecutrho = 591 ,<br> occupations = 'smearing' ,<br> degauss = 0.03D0 ,<br> smearing = 'methfessel-paxton' ,<br> vdw_corr = 'grimme-d2' ,<br> la2F = .true.,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> C 12.01000 C.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF <br> S 32.06500 S.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom<br>H 1.419701496 1.419701496 0.000000000<br>H 0.000000000 1.419701496 0.000000000<br>H 1.419701496 0.000000000 0.000000000<br>H 0.000000000 1.419701496 1.419701496<br>H 0.000000000 0.000000000 1.419701496<br>H 1.419701496 0.000000000 1.419701496<br>C 1.419701496 1.419701496 1.419701496<br>S 0.000000000 -0.000000000 0.000000000<br>K_POINTS automatic <br> 24 24 24 0 0 0 <br></div><div><br></div><div><br></div><div>bulk.scf.inp<br></div><div> &CONTROL<br> calculation = 'scf' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/PAW' ,<br> prefix = 'bulk' ,<br> /<br> &SYSTEM<br> ibrav = 1,<br> celldm(1) = 5.365696156,<br> nat = 8,<br> ntyp = 3,<br> ecutwfc = 45 ,<br> ecutrho = 591 ,<br> occupations = 'smearing' ,<br> degauss = 0.03D0 ,<br> smearing = 'methfessel-paxton' ,<br> vdw_corr = 'grimme-d2' ,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br>ATOMIC_SPECIES<br> C 12.01000 C.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF <br> S 32.06500 S.pbe-n-kjpaw_psl.1.0.0.UPF <br>ATOMIC_POSITIONS angstrom<br>H 1.419701496 1.419701496 0.000000000<br>H 0.000000000 1.419701496 0.000000000<br>H 1.419701496 0.000000000 0.000000000<br>H 0.000000000 1.419701496 1.419701496<br>H 0.000000000 0.000000000 1.419701496<br>H 1.419701496 0.000000000 1.419701496<br>C 1.419701496 1.419701496 1.419701496<br>S 0.000000000 -0.000000000 0.000000000<br>K_POINTS automatic <br> 12 12 12 0 0 0 <br></div><div><br></div><div>bulk.elph.inp</div><div>Electron-Phonon coefficients for CSH<br>&inputph<br>search_sym = .false.,<br>tr2_ph = 1.0d-14,<br>prefix = 'bulk',<br>fildvscf = 'aldv',<br>amass(1) = 12.0100,<br>amass(2) = 1.00794,<br>amass(3) = 32.0650,<br>outdir = './',<br>fildyn = 'bulk.dyn',<br>electron_phonon = 'interpolated',<br>el_ph_sigma = 0.005,<br>el_ph_nsigma = 10,<br>trans = .true.,<br>ldisp = .true.,<br>nq1 = 12, nq2 = 12, nq3 = 12,<br>/</div><div><br></div><div>q2r.in</div><div> &input<br> zasr='simple', fildyn='bulk.dyn', flfrc='bulk121212.fc', la2F=.true.<br> /</div><div><br></div><div>matdyn.in.freq</div><div> &input<br> asr='simple', amass(1) = 12.0100, amass(2) = 1.00794,amass(3) = 32.0650,<br> flfrc='bulk121212.fc', flfrq='bulk1212112.freq', la2F=.true., dos=.false.<br> /<br> 19<br> 0.000 0.0 0.0 0.0<br> 0.125 0.0 0.0 0.0<br> 0.250 0.0 0.0 0.0<br> 0.375 0.0 0.0 0.0<br> 0.500 0.0 0.0 0.0<br> 0.750 0.0 0.0 0.0<br> 1.000 0.0 0.0 0.0<br> 0.825 0.125 0.125 0.0<br> 0.750 0.250 0.250 0.0<br> 0.625 0.375 0.375 0.0<br> 0.500 0.500 0.500 0.0<br> 0.325 0.325 0.325 0.0<br> 0.250 0.250 0.250 0.0<br> 0.125 0.125 0.125 0.0<br> 0.000 0.000 0.000 0.0<br> 0.125 0.125 0.000 0.0<br> 0.250 0.250 0.000 0.0<br> 0.325 0.325 0.000 0.0<br> 0.500 0.500 0.000 0.0</div><div><br></div><div>matdyn.in.dos</div><div> &input<br> asr='simple', amass(1) = 12.0100, amass(2) = 1.00794, amass(3) = 32.0650,<br> flfrc='bulk121212.fc', flfrq='bulk121212.freq', la2F=.true., dos=.true.<br> fldos='phonon.dos', nk1=12, nk2=12, nk3=12, ndos=100<br> /<br></div><div><br></div><div><br></div><div>lambda.x</div><div>75 0.12 0 <br>84<br>0.0000000 0.0000000 0.0000000 1.00<br>0.0833333 0.0000000 0.0000000 6.00<br>0.1666667 0.0000000 0.0000000 6.00<br>0.2500000 0.0000000 0.0000000 6.00<br>0.3333333 0.0000000 0.0000000 6.00<br>0.4166667 0.0000000 0.0000000 6.00<br>0.5000000 0.0000000 0.0000000 3.00<br>0.0833333 0.0833333 0.0000000 12.00<br>0.1666667 0.0833333 0.0000000 24.00<br>0.2500000 0.0833333 0.0000000 24.00<br>0.3333333 0.0833333 0.0000000 24.00<br>0.4166667 0.0833333 0.0000000 24.00<br>0.5000000 0.0833333 0.0000000 12.00<br>0.1666667 0.1666667 0.0000000 12.00<br>0.2500000 0.1666667 0.0000000 24.00<br>0.3333333 0.1666667 0.0000000 24.00<br>0.4166667 0.1666667 0.0000000 24.00<br>0.5000000 0.1666667 0.0000000 12.00<br>0.2500000 0.2500000 0.0000000 12.00<br>0.3333333 0.2500000 0.0000000 24.00<br>0.4166667 0.2500000 0.0000000 24.00<br>0.5000000 0.2500000 0.0000000 12.00<br>0.3333333 0.3333333 0.0000000 12.00<br>0.4166667 0.3333333 0.0000000 24.00<br>0.5000000 0.3333333 0.0000000 12.00<br>0.4166667 0.4166667 0.0000000 12.00<br>0.5000000 0.4166667 0.0000000 12.00<br>0.5000000 0.5000000 0.0000000 3.00<br>0.0833333 0.0833333 0.0833333 8.00<br>0.1666667 0.0833333 0.0833333 24.00<br>0.2500000 0.0833333 0.0833333 24.00<br>0.3333333 0.0833333 0.0833333 24.00<br>0.4166667 0.0833333 0.0833333 24.00<br>0.5000000 0.0833333 0.0833333 12.00<br>0.1666667 0.1666667 0.0833333 24.00<br>0.2500000 0.1666667 0.0833333 48.00<br>0.3333333 0.1666667 0.0833333 48.00<br>0.4166667 0.1666667 0.0833333 48.00<br>0.5000000 0.1666667 0.0833333 24.00<br>0.2500000 0.2500000 0.0833333 24.00<br>0.3333333 0.2500000 0.0833333 48.00<br>0.4166667 0.2500000 0.0833333 48.00<br>0.5000000 0.2500000 0.0833333 24.00<br>0.3333333 0.3333333 0.0833333 24.00<br>0.4166667 0.3333333 0.0833333 48.00<br>0.5000000 0.3333333 0.0833333 24.00<br>0.4166667 0.4166667 0.0833333 24.00<br>0.5000000 0.4166667 0.0833333 24.00<br>0.5000000 0.5000000 0.0833333 6.00<br>0.1666667 0.1666667 0.1666667 8.00<br>0.2500000 0.1666667 0.1666667 24.00<br>0.3333333 0.1666667 0.1666667 24.00<br>0.4166667 0.1666667 0.1666667 24.00<br>0.5000000 0.1666667 0.1666667 12.00<br>0.2500000 0.2500000 0.1666667 24.00<br>0.3333333 0.2500000 0.1666667 48.00<br>0.4166667 0.2500000 0.1666667 48.00<br>0.5000000 0.2500000 0.1666667 24.00<br>0.3333333 0.3333333 0.1666667 24.00<br>0.4166667 0.3333333 0.1666667 48.00<br>0.5000000 0.3333333 0.1666667 24.00<br>0.4166667 0.4166667 0.1666667 24.00<br>0.5000000 0.4166667 0.1666667 24.00<br>0.5000000 0.5000000 0.1666667 6.00<br>0.2500000 0.2500000 0.2500000 8.00<br>0.3333333 0.2500000 0.2500000 24.00<br>0.4166667 0.2500000 0.2500000 24.00<br>0.5000000 0.2500000 0.2500000 12.00<br>0.3333333 0.3333333 0.2500000 24.00<br>0.4166667 0.3333333 0.2500000 48.00<br>0.5000000 0.3333333 0.2500000 24.00<br>0.4166667 0.4166667 0.2500000 24.00<br>0.5000000 0.4166667 0.2500000 24.00<br>0.5000000 0.5000000 0.2500000 6.00<br>0.3333333 0.3333333 0.3333333 8.00<br>0.4166667 0.3333333 0.3333333 24.00<br>0.5000000 0.3333333 0.3333333 12.00<br>0.4166667 0.4166667 0.3333333 24.00<br>0.5000000 0.4166667 0.3333333 24.00<br>0.5000000 0.5000000 0.3333333 6.00<br>0.4166667 0.4166667 0.4166667 8.00<br>0.5000000 0.4166667 0.4166667 12.00<br>0.5000000 0.5000000 0.4166667 6.00<br>0.5000000 0.5000000 0.5000000 1.00<br>elph_dir/elph.inp_gamma.1 <br>elph_dir/elph.inp_gamma.2 <br>elph_dir/elph.inp_gamma.3<br>elph_dir/elph.inp_gamma.4<br>elph_dir/elph.inp_gamma.5<br>elph_dir/elph.inp_gamma.6<br>elph_dir/elph.inp_gamma.7<br>elph_dir/elph.inp_gamma.8<br>elph_dir/elph.inp_gamma.9<br>elph_dir/elph.inp_gamma.10<br>elph_dir/elph.inp_gamma.11<br>elph_dir/elph.inp_gamma.12<br>elph_dir/elph.inp_gamma.13<br>elph_dir/elph.inp_gamma.14<br>elph_dir/elph.inp_gamma.15<br>elph_dir/elph.inp_gamma.16<br>elph_dir/elph.inp_gamma.17<br>elph_dir/elph.inp_gamma.18<br>elph_dir/elph.inp_gamma.19<br>elph_dir/elph.inp_gamma.20<br>elph_dir/elph.inp_gamma.21<br>elph_dir/elph.inp_gamma.22<br>elph_dir/elph.inp_gamma.23<br>elph_dir/elph.inp_gamma.24<br>elph_dir/elph.inp_gamma.25<br>elph_dir/elph.inp_gamma.26<br>elph_dir/elph.inp_gamma.27<br>elph_dir/elph.inp_gamma.28<br>elph_dir/elph.inp_gamma.29<br>elph_dir/elph.inp_gamma.30<br>elph_dir/elph.inp_gamma.31<br>elph_dir/elph.inp_gamma.32<br>elph_dir/elph.inp_gamma.33<br>elph_dir/elph.inp_gamma.34<br>elph_dir/elph.inp_gamma.35<br>elph_dir/elph.inp_gamma.36<br>elph_dir/elph.inp_gamma.37<br>elph_dir/elph.inp_gamma.38<br>elph_dir/elph.inp_gamma.39<br>elph_dir/elph.inp_gamma.40<br>elph_dir/elph.inp_gamma.41<br>elph_dir/elph.inp_gamma.42<br>elph_dir/elph.inp_gamma.43<br>elph_dir/elph.inp_gamma.44<br>elph_dir/elph.inp_gamma.45<br>elph_dir/elph.inp_gamma.46<br>elph_dir/elph.inp_gamma.47<br>elph_dir/elph.inp_gamma.48<br>elph_dir/elph.inp_gamma.49<br>elph_dir/elph.inp_gamma.50<br>elph_dir/elph.inp_gamma.51<br>elph_dir/elph.inp_gamma.52<br>elph_dir/elph.inp_gamma.53<br>elph_dir/elph.inp_gamma.54<br>elph_dir/elph.inp_gamma.55<br>elph_dir/elph.inp_gamma.56<br>elph_dir/elph.inp_gamma.57<br>elph_dir/elph.inp_gamma.58<br>elph_dir/elph.inp_gamma.59<br>elph_dir/elph.inp_gamma.60<br>elph_dir/elph.inp_gamma.61<br>elph_dir/elph.inp_gamma.62<br>elph_dir/elph.inp_gamma.63<br>elph_dir/elph.inp_gamma.64<br>elph_dir/elph.inp_gamma.65<br>elph_dir/elph.inp_gamma.66<br>elph_dir/elph.inp_gamma.67<br>elph_dir/elph.inp_gamma.68<br>elph_dir/elph.inp_gamma.69<br>elph_dir/elph.inp_gamma.70<br>elph_dir/elph.inp_gamma.71<br>elph_dir/elph.inp_gamma.72<br>elph_dir/elph.inp_gamma.73<br>elph_dir/elph.inp_gamma.74<br>elph_dir/elph.inp_gamma.75<br>elph_dir/elph.inp_gamma.76<br>elph_dir/elph.inp_gamma.77<br>elph_dir/elph.inp_gamma.78<br>elph_dir/elph.inp_gamma.79<br>elph_dir/elph.inp_gamma.80<br>elph_dir/elph.inp_gamma.81<br>elph_dir/elph.inp_gamma.82<br>elph_dir/elph.inp_gamma.83<br>elph_dir/elph.inp_gamma.84<br>0.10 <br> <br><br></div><br><div><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align: left; text-transform: none; line-height: 21px; text-indent: 0px; letter-spacing: normal; font-variant: normal; text-decoration: none; word-spacing: 0px; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div>
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