<div style="line-height:1.7;color:#000000;font-size:14px;font-family:Arial"><div>Dear all,</div><div><div>The input file is pasted below, in which the Pseu_PATH should be set with PBS files prepared before running.</div><div><br></div><div>#####################################</div><div>#!/bin/bash</div><div><div>PATH_work=$(pwd)</div><div>Pseu_PATH="/home/stu/soft/Pseudo"</div><div>PBS_sub="pbs_relax+phX_8"</div><div>PBS_cat="pbs_relax+phX_8_fix"</div><div><br></div><div>PSEUDO_1="Hf.pz-mt_fhi.UPF"</div><div>PSEUDO_2="S.pz-mt_fhi.UPF"</div><div><br></div><div>for iq in `seq 1 9 ` ; do</div><div><br></div><div>mkdir 441_$iq</div><div>cp $Pseu_PATH/$PSEUDO_1 ./441_$iq</div><div>cp $Pseu_PATH/$PSEUDO_2 ./441_$iq</div><div><br></div><div>cd 441_$iq</div></div></div><div><div>cat > $PBS_sub << *****</div><div>#!/bin/sh</div><div><br></div><div>### Job name</div><div>#PBS -N ph_$FILE_prefix+441_$iq</div><div>*****</div><div><br></div><div>cat $PATH_work/$PBS_cat >> $PBS_sub</div><div><br></div><div>cat > relax.in << ***</div><div> &control</div><div>    calculation='relax'</div><div>    restart_mode='from_scratch',</div><div>    prefix='HfS2',</div><div>    pseudo_dir = './',</div><div>    outdir='./',</div><div>    tstress = .true.</div><div>    tprnfor = .true.</div><div> /</div><div> &system</div><div>    ibrav= 12,</div><div>    celldm(1)= 6.63677,</div><div>    celldm(2)= 1,</div><div>    celldm(3)= 4.52027,</div></div><div><div>    celldm(4)= 0.5,</div><div>    nat= 3, ntyp= 2,</div><div>    ecutwfc = 90</div><div>    ecutrho = 900</div><div> /</div><div> &electrons</div><div>    conv_thr =  1.0d-8</div><div>    mixing_beta = 0.7</div><div> /</div><div> &ions</div><div> /</div><div>ATOMIC_SPECIES</div><div> Hf  178.49  Hf.pz-mt_fhi.UPF</div><div> S  32.064  S.pz-mt_fhi.UPF</div><div>ATOMIC_POSITIONS (crystal)</div><div>Hf       0.333333333   0.333333333   0.000000000    0   0   0</div><div>S       0.666666667   0.666666667   0.089961         0   0   1</div><div>S       1.000000000   0.000000000  -0.089961         0   0   1</div><div>K_POINTS automatic</div><div>17 17 2 1 1 1</div><div>***</div></div><div><div><br></div><div>cat > phX.in << *****</div><div>Phonon of HfS2</div><div> &inputph</div><div>  tr2_ph=1.0d-14,</div><div>  prefix='HfS2',</div><div>  ldisp=.true.</div><div>  nq1=4, nq2=4, nq3=1</div><div>  start_q=$iq</div><div>  last_q=$iq</div><div>  amass(1)=178.49</div><div>  amass(2)=32.064</div><div>  outdir='./',</div><div>  fildyn='HfS2.dynG',</div><div> /</div><div>*****</div><div>qsub $PBS_sub</div><div>cd $PATH_work</div><div>done</div></div><div><span style="line-height: 23.7999992370605px;">#####################################</span></div><div><span style="line-height: 23.7999992370605px;"><br></span></div><div><span style="line-height: 23.7999992370605px;">After that, the second script should be run to sort the data and calculate the phonon dispersion. The high symmetry point is selected </span>GKMG.</div><div><span style="line-height: 23.7999992370605px;">#####################################</span></div><div><div>#!/bin/bash</div><div><br></div><div>FILE_prefix="HfS2"</div><div>FILE_dyn="HfS2.dynG"</div><div>FILE_dyn0="HfS2.dynG0"</div><div>ELEMENT_1="Hf"</div><div>ELEMENT_M_1=178.49</div><div>ELEMENT_2="S"</div><div>ELEMENT_M_2=32.064</div><div>Dest_dir="total"</div><div><br></div><div>mkdir $Dest_dir</div><div>cp $QPATH_derspersion $Dest_dir</div><div><br></div><div>for iq in `seq 1 4 ` ; do</div><div>cd 441_$iq</div><div>cp $FILE_dyn$iq ../$Dest_dir</div><div>cd ..</div><div>done</div></div><div><br></div><div><div>cd 441_$iq</div><div>cp $FILE_dyn0 ../$Dest_dir</div><div>cd ..</div><div><br></div><div>cd $Dest_dir</div><div><br></div><div>cat > q2r.in <<EOF</div><div> &input</div><div>   fildyn='$FILE_dyn', zasr='simple', flfrc='Ldisp441.fc'</div><div> /</div><div>EOF</div><div><br></div><div>cat > matdyn.in <<EOF</div><div> &input</div><div>    asr='simple',  amass(1)=$ELEMENT_M_1, amass(2)=$ELEMENT_M_2,</div><div>    flfrc='Ldisp441.fc', flfrq='$FILE_prefix.freq', q_in_cryst_coord=.true.</div><div> /</div><div><div>88</div><div>                   0                   0                   0</div><div>   0.011494252873563   0.022988505747126                   0</div><div>   0.022988505747126   0.045977011494253                   0</div><div>   0.034482758620690   0.068965517241379                   0</div><div>   0.045977011494253   0.091954022988506                   0</div><div>   0.057471264367816   0.114942528735632                   0</div><div>   0.068965517241379   0.137931034482759                   0</div><div>   0.080459770114943   0.160919540229885                   0</div><div>   0.091954022988506   0.183908045977011                   0</div><div>   0.103448275862069   0.206896551724138                   0</div><div>   0.114942528735632   0.229885057471264                   0</div><div>   0.126436781609195   0.252873563218391                   0</div><div>   0.137931034482759   0.275862068965517                   0</div><div>   0.149425287356322   0.298850574712644                   0</div><div>   0.160919540229885   0.321839080459770                   0</div><div>   0.172413793103448   0.344827586206897                   0</div><div>   0.183908045977011   0.367816091954023                   0</div><div>   0.195402298850575   0.390804597701149                   0</div><div>   0.206896551724138   0.413793103448276                   0</div><div>   0.218390804597701   0.436781609195402                   0</div></div><div><div>   0.229885057471264   0.459770114942529                   0</div><div>   0.241379310344828   0.482758620689655                   0</div><div>   0.252873563218391   0.505747126436782                   0</div><div>   0.264367816091954   0.528735632183908                   0</div><div>   0.275862068965517   0.551724137931034                   0</div><div>   0.287356321839080   0.574712643678161                   0</div><div>   0.298850574712644   0.597701149425287                   0</div><div>   0.310344827586207   0.620689655172414                   0</div><div>   0.321839080459770   0.643678160919540                   0</div><div>   0.333333333333333   0.666666666666667                   0</div><div>   0.321839080459770   0.660919540229885                   0</div><div>   0.310344827586207   0.655172413793103                   0</div><div>   0.298850574712644   0.649425287356322                   0</div><div>   0.287356321839080   0.643678160919540                   0</div><div>   0.275862068965517   0.637931034482759                   0</div><div>   0.264367816091954   0.632183908045977                   0</div><div>   0.252873563218391   0.626436781609195                   0</div><div>   0.241379310344828   0.620689655172414                   0</div><div>   0.229885057471264   0.614942528735632                   0</div><div>   0.218390804597701   0.609195402298851                   0</div><div>   0.206896551724138   0.603448275862069                   0</div><div>   0.195402298850575   0.597701149425287                   0</div><div>   0.183908045977011   0.591954022988506                   0</div><div>   0.172413793103448   0.586206896551724                   0</div><div>   0.160919540229885   0.580459770114943                   0</div></div><div><div>   0.149425287356322   0.574712643678161                   0</div><div>   0.137931034482759   0.568965517241379                   0</div><div>   0.126436781609195   0.563218390804598                   0</div><div>   0.114942528735632   0.557471264367816                   0</div><div>   0.103448275862069   0.551724137931034                   0</div><div>   0.091954022988506   0.545977011494253                   0</div><div>   0.080459770114943   0.540229885057471                   0</div><div>   0.068965517241379   0.534482758620690                   0</div><div>   0.057471264367816   0.528735632183908                   0</div><div>   0.045977011494253   0.522988505747126                   0</div><div>   0.034482758620690   0.517241379310345                   0</div><div>   0.022988505747126   0.511494252873563                   0</div><div>   0.011494252873563   0.505747126436782                   0</div><div>                   0   0.500000000000000                   0</div><div>                   0   0.482758620689655                   0</div><div>                   0   0.465517241379310                   0</div><div>                   0   0.448275862068966                   0</div><div>                   0   0.431034482758621                   0</div><div>                   0   0.413793103448276                   0</div><div>                   0   0.396551724137931                   0</div><div>                   0   0.379310344827586                   0</div><div>                   0   0.362068965517241                   0</div><div>                   0   0.344827586206897                   0</div><div>                   0   0.327586206896552                   0</div></div><div><div>                   0   0.310344827586207                   0</div><div>                   0   0.293103448275862                   0</div><div>                   0   0.275862068965517                   0</div><div>                   0   0.258620689655172                   0</div><div>                   0   0.241379310344828                   0</div><div>                   0   0.224137931034483                   0</div><div>                   0   0.206896551724138                   0</div><div>                   0   0.189655172413793                   0</div><div>                   0   0.172413793103448                   0</div><div>                   0   0.155172413793103                   0</div><div>                   0   0.137931034482759                   0</div><div>                   0   0.120689655172414                   0</div><div>                   0   0.103448275862069                   0</div><div>                   0   0.086206896551724                   0</div><div>                   0   0.068965517241379                   0</div><div>                   0   0.051724137931034                   0</div><div>                   0   0.034482758620690                   0</div><div>                   0   0.017241379310345                   0</div><div>                   0                   0                   0</div></div><div>EOF</div><div><br></div><div>q2r.x<q2r.in>q2r.out</div><div>matdyn.x<matdyn.in>matdyn.out</div></div><div><span style="line-height: 23.7999992370605px;">#####################################</span></div><div><br></div><div><span style="line-height: 23.7999992370605px;"><br></span></div><div><span style="line-height: 23.7999992370605px;"><br></span></div><div><span style="line-height: 23.7999992370605px;"><br></span></div></div><br><br><span title="neteasefooter"><span id="netease_mail_footer"></span></span>