<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear developer£º</div><div> I am calculating the electron_phonon coupling and the lambda of superconduct case(FeSe) using the version 5.1. </div><div> First step, I have done the phonon calculation to obtain the fildvscf, fildrho and fildyn¡£ These files saved in the directory. The second step, I need to calculate the electron_phonon using the saved fildvscf and fildyn. But I always was prevented by the following errors:</div><div><br></div><div> forrtl: severe (59): list-directed I/O syntax error, unit 26, file /data2/ouyang/work/fese-qe/NM+CAFM/3/fese.dyn3</div><div>Image PC Routine Line Source</div><div>ph.x 0000000000B6985D Unknown Unknown Unknown</div><div>ph.x 0000000000B68365 Unknown Unknown Unknown</div><div>ph.x 0000000000B053D9 Unknown Unknown Unknown</div><div>ph.x 0000000000A8E45A Unknown Unknown Unknown</div><div>ph.x 0000000000A8DC50 Unknown Unknown Unknown</div><div>ph.x 0000000000ABFE3B Unknown Unknown Unknown</div><div>ph.x 0000000000ABD9C8 Unknown Unknown Unknown</div><div>ph.x 0000000000459FE0 readmat_ 192 elphon.f90</div><div>ph.x 000000000045659A elphon_ 110 elphon.f90</div><div>ph.x 0000000000447166 do_phonon_ 95 do_phonon.f90</div><div>ph.x 000000000044429C MAIN__ 75 phonon.f90</div><div>ph.x 00000000004441DC Unknown Unknown Unknown</div><div>libc.so.6 000000328BE1D994 Unknown Unknown Unknown</div><div>ph.x 00000000004440E9 Unknown Unknown Unknown</div><div>I will list the input files as following:</div><div>the first input file for scf:</div><div><div>&control</div><div> calculation = 'scf'</div><div> restart_mode = 'from_scratch'</div><div> prefix = 'fese'</div><div> pseudo_dir = '/data2/ouyang/software/espresso-5.1/espresso-5.1/pseudo/'</div><div> outdir = './tempdir/'</div><div>/</div><div>&system</div><div> ibrav = 0</div><div> nat = 4</div><div> ntyp = 4</div><div> ecutwfc = 60</div><div> ecutrho = 600</div><div> occupations = 'smearing'</div><div> smearing = 'methfessel-paxton'</div><div> degauss = 0.02</div><div> nspin = 2</div><div> starting_magnetization(1) =1</div><div> starting_magnetization(2) =-1</div><div> starting_magnetization(3) =0</div><div> starting_magnetization(4) =0</div><div>/</div><div>&electrons</div><div> electron_maxstep = 50</div><div> conv_thr = 1.0D-14</div><div> mixing_beta = 0.7</div><div> mixing_mode = 'plain'</div><div>/</div><div>ATOMIC_SPECIES</div><div> Fe1 55.845 Fe.pbe-nd-rrkjus.UPF</div><div> Fe2 55.845 Fe.pbe-nd-rrkjus.UPF</div><div> Se1 78.960 Se.pbe-n-rrkjus_psl.0.2.UPF</div><div> Se2 78.960 Se.pbe-n-rrkjus_psl.0.2.UPF</div><div>CELL_PARAMETERS {angstrom}</div><div>3.754198 0.000000 0.000000</div><div>0.000000 3.754198 0.000000</div><div>0.000000 0.000000 6.545954</div><div>ATOMIC_POSITIONS {crystal}</div><div>Fe1 0.750000 0.250000 0.000000</div><div>Fe2 0.250000 0.750000 0.000000</div><div>Se1 0.750000 0.750000 0.774837</div><div>Se2 0.250000 0.250000 0.225163</div><div>K_POINTS (automatic)</div><div>12 12 6 0 0 0</div></div><div><br></div><br><div>The second file for phonon calculation:</div><div><div>Electron-phonon coefficients for fese</div><div> &inputph</div><div> tr2_ph=1.0e-14</div><div> alpha_mix=0.3</div><div> prefix='fese'</div><div> fildvscf='fesedv'</div><div> fildrho='drho'</div><div> amass(1)=55.845</div><div> amass(2)=55.845</div><div> amass(3)=78.96</div><div> amass(4)=78.96</div><div> outdir='tempdir'</div><div> fildyn='fese.dyn'</div><div> start_q = 3</div><div> last_q = 3</div><div> trans=.true.</div><div> ldisp=.true.</div><div> nq1=2, nq2=2, nq3=2</div></div><div><br></div><div><br></div><div>The third file for calculating the electron_phonon using the saved fildyn and fildvscf :</div><div><div>Electron-phonon coefficients for fese</div><div> &inputph</div><div> tr2_ph=1.0e-14</div><div> alpha_mix=0.3</div><div> prefix='fese'</div><div> fildvscf='fesedv'</div><div> fildrho='drho'</div><div> amass(1)=55.845</div><div> amass(2)=55.845</div><div> amass(3)=78.96</div><div> amass(4)=78.96</div><div> electron_phonon='interpolated'</div><div> el_ph_sigma=0.005</div><div> el_ph_nsigma=20</div><div> outdir='tempdir'</div><div> fildyn='fese.dyn'</div><div> start_q = 3</div><div> last_q = 3</div><div> trans=.false.</div><div> ldisp=.true.</div><div> nq1=2, nq2=2, nq3=2</div></div><div><br></div><div><br></div><div>I want to know how to solve the problem. I will be very appreciative for your answer..</div><br><br><div style="position:relative;zoom:1"><br><div> </div>
<div> </div>
<div> </div>
<div> </div>
<div> </div>
<div> </div>
<div><br></div></div><blockquote id="isReplyContent" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="isForwardContent"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="isForwardContent"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="isForwardContent"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="isForwardContent"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="isForwardContent"><div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div id="isForwardContent"><br><br><span title="neteasefooter"><p> </p></span></div></div><br><br><span title="neteasefooter"><p> </p></span></div></div><br><br><span title="neteasefooter"><p> </p></span></div></div><br><br><span title="neteasefooter"><p> </p></span></div></div><br><br><span title="neteasefooter"><p> </p></span></div></div><br><br><span title="neteasefooter"><p> </p></span></div></div><br><br><span title="neteasefooter"><p> </p></span></blockquote></div><br><br><span title="neteasefooter"><p> </p></span>