Hello all,<br />I am trying to get the LO-TO splitting in GaAs. But I am
a bit confused about the pseudo potential to be used. I have done
calculations using both the ultrasoft pseudopotential (USPP) and
the normconserving (NCPP). Both of these are giving me almost similar
electronic DOS whereas phonon DOS differ in two cases. The phonon DOS which I have got using USPP is matching with
the reported one and that I have got using NCPP is not matching. <br />The input files used in two cases are as follows,<br /><br /><font size="4" face="Times New Roman, Times, serif">***********************************************************************<br />USPP<br />*********************************************************************** </font>
<ol>
<li><font size="4" face="Times New Roman, Times, serif">cat > gaas.scf.in << EOF </font></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&control</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">calculation='scf'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">restart_mode='from_scratch',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">tstress = .true.</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">tprnfor = .true.</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">prefix='gaas',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">pseudo_dir = '$PSEUDO_DIR/',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&system</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ibrav= 2, celldm(1) =10.68, nat= 2, ntyp= 2,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ecutwfc =18.0, ecutrho =1700,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&electrons</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">conv_thr = 1.0d-8</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">mixing_beta = 0.7</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_SPECIES</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 69.72 Ga.pbe-nsp-van.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 74.92 As.pbe-n-van.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_POSITIONS</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 0.00 0.00 0.00</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 0.25 0.25 0.25</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">K_POINTS {automatic}</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">4 4 4 0 0 0 </font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " running the scf calculation...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$PW_COMMAND < gaas.scf.in > gaas.scf.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif"># DOS calculation for GaAs</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > gaas.dos.in << EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&control</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">calculation='nscf'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">prefix='gaas',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">pseudo_dir = '$PSEUDO_DIR/',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&system</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ibrav=2, celldm(1) =10.68, nat=2, ntyp=2,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ecutwfc = 18.0, ecutrho = 1700.0, nbnd=10,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">occupations='tetrahedra'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&electrons</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">conv_thr = 1.0e-10</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">mixing_beta = 0.7 </font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_SPECIES</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 69.720 Ga.pbe-nsp-van.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 74.922 As.pbe-n-van.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_POSITIONS</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 0.25 0.25 0.25</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">K_POINTS {automatic}</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">12 12 12 0 0 0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > gaas.dos2.in << EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&inputpp</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">prefix='gaas'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">fildos='gaas.dos',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Emin=-25.0, Emax=25.0, DeltaE=0.1</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " running DOS calculation for GaAs...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$PW_COMMAND < gaas.dos.in > gaas.dos.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$DOS_COMMAND < gaas.dos2.in > gaas.dos2.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif"># phonon calculation on a (444) uniform grid of q-points</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > gaas.ph.in << EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">phonons of GaAs</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&inputph</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">tr2_ph=1.0d-12,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">prefix='gaas',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ldisp=.true.,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">nq1=4, nq2=4, nq3=4</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">amass(1)=69.72,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">amass(2)=74.92,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">fildyn='gaas.dyn',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " running the phonon calculation ...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$PH_COMMAND < gaas.ph.in > gaas.ph.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > q2r.in <<EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&input</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">fildyn='gaas.dyn', zasr='simple', flfrc='gaas444.fc'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " transforming C(q) => C(R)...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$Q2R_COMMAND < q2r.in > q2r.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > matdyn.in <<EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&input</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">asr='simple', amass(1)=69.72, amass(2)=74.922,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">flfrc='gaas444.fc', flfrq='gaas.freq'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">9</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.000 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.125 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.250 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.375 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.500 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.625 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.750 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">0.875 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">1.000 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " recalculating omega(q) from C(R)...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$MATDYN_COMMAND < matdyn.in > matdyn.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > phdos.in <<EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&input</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">asr='simple', dos=.true. amass(1)=69.72, amass(2)=74.922,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">flfrc='gaas444.fc', fldos='gaas.phdos', nk1=6,nk2=6,nk3=6</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " calculating phonon DOS ...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$MATDYN_COMMAND < phdos.in > phdos.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO<br />$ECHO "$EXAMPLE_DIR: done"<br /><br /><br />***********************************************************<br />NCPP<br />***********************************************************</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > gaas.scf.in << EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&control</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">calculation='scf'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">restart_mode='from_scratch',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">tstress = .true.</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">tprnfor = .true.</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">prefix='gaas',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">pseudo_dir = '$PSEUDO_DIR/',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&system</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ibrav= 2, celldm(1) =10.68, nat= 2, ntyp= 2,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ecutwfc =60.0, ecutrho=450,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&electrons</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">conv_thr = 1.0d-8</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">mixing_beta = 0.7</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_SPECIES</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 69.72 Ga.pz-bhs.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 74.92 As.gon.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_POSITIONS</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 0.00 0.00 0.00</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 0.25 0.25 0.25</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">K_POINTS {automatic}</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">4 4 4 0 0 0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " running the scf calculation...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$PW_COMMAND < gaas.scf.in > gaas.scf.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif"># DOS calculation for GaAs</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > gaas.dos.in << EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&control</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">calculation='nscf'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">prefix='gaas',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">pseudo_dir = '$PSEUDO_DIR/',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&system</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ibrav=2, celldm(1) =10.68, nat=2, ntyp=2,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ecutwfc = 60.0, ecutrho = 450.0, nbnd=10,</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">occupations='tetrahedra'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&electrons</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">conv_thr = 1.0e-10</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">mixing_beta = 0.7 </font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_SPECIES</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 69.720 Ga.pz-bhs.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 74.922 As.gon.UPF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">ATOMIC_POSITIONS</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Ga 0.0 0.0 0.0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">As 0.25 0.25 0.25</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">K_POINTS {automatic}</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">12 12 12 0 0 0</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">cat > gaas.dos2.in << EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">&inputpp</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">prefix='gaas'</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">fildos='gaas.dos',</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">Emin=-25.0, Emax=25.0, DeltaE=0.1</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">/</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">EOF</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " running DOS calculation for GaAs...c"</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$PW_COMMAND < gaas.dos.in > gaas.dos.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$DOS_COMMAND < gaas.dos2.in > gaas.dos2.out</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">check_failure $?</font></div></li>
<li>
<div type="cite"><font size="4" face="Times New Roman, Times, serif">$ECHO " done"</font></div></li>
<li><font size="4" face="Times New Roman, Times, serif"># phonon calculation on a (444) uniform grid of q-points </font></li>
<li><font size="4" face="Times New Roman, Times, serif">cat > gaas.ph.in << EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">phonons of GaAs </font></li>
<li><font size="4" face="Times New Roman, Times, serif">&inputph </font></li>
<li><font size="4" face="Times New Roman, Times, serif">tr2_ph=1.0d-12, </font></li>
<li><font size="4" face="Times New Roman, Times, serif">prefix='gaas', </font></li>
<li><font size="4" face="Times New Roman, Times, serif">ldisp=.true., </font></li>
<li><font size="4" face="Times New Roman, Times, serif">nq1=4, nq2=4, nq3=4 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">amass(1)=69.72, </font></li>
<li><font size="4" face="Times New Roman, Times, serif">amass(2)=74.92, </font></li>
<li><font size="4" face="Times New Roman, Times, serif">outdir='$TMP_DIR/', </font></li>
<li><font size="4" face="Times New Roman, Times, serif">fildyn='gaas.dyn', </font></li>
<li><font size="4" face="Times New Roman, Times, serif">/ </font></li>
<li><font size="4" face="Times New Roman, Times, serif">EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " running the phonon calculation ...c" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$PH_COMMAND < gaas.ph.in > gaas.ph.out </font></li>
<li><font size="4" face="Times New Roman, Times, serif">check_failure $? </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " done" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">cat > q2r.in <<EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">&input </font></li>
<li><font size="4" face="Times New Roman, Times, serif">fildyn='gaas.dyn', zasr='simple', flfrc='gaas444.fc' </font></li>
<li><font size="4" face="Times New Roman, Times, serif">/ </font></li>
<li><font size="4" face="Times New Roman, Times, serif">EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " transforming C(q) => C(R)...c" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$Q2R_COMMAND < q2r.in > q2r.out </font></li>
<li><font size="4" face="Times New Roman, Times, serif">check_failure $? </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " done" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">cat > matdyn.in <<EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">&input </font></li>
<li><font size="4" face="Times New Roman, Times, serif">asr='simple', amass(1)=69.72, amass(2)=74.922, </font></li>
<li><font size="4" face="Times New Roman, Times, serif">flfrc='gaas444.fc', flfrq='gaas.freq' </font></li>
<li><font size="4" face="Times New Roman, Times, serif">/ </font></li>
<li><font size="4" face="Times New Roman, Times, serif">9 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.000 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.125 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.250 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.375 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.500 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.625 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.750 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">0.875 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">1.000 0.0 0.0 0.0 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " recalculating omega(q) from C(R)...c" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$MATDYN_COMMAND < matdyn.in > matdyn.out </font></li>
<li><font size="4" face="Times New Roman, Times, serif">check_failure $? </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " done" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">cat > phdos.in <<EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">&input </font></li>
<li><font size="4" face="Times New Roman, Times, serif">asr='simple', dos=.true. amass(1)=69.72, amass(2)=74.922, </font></li>
<li><font size="4" face="Times New Roman, Times, serif">flfrc='gaas444.fc', fldos='gaas.phdos', nk1=6,nk2=6,nk3=6 </font></li>
<li><font size="4" face="Times New Roman, Times, serif">/ </font></li>
<li><font size="4" face="Times New Roman, Times, serif">EOF </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " calculating phonon DOS ...c" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$MATDYN_COMMAND < phdos.in > phdos.out </font></li>
<li><font size="4" face="Times New Roman, Times, serif">check_failure $? </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO " done" </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO </font></li>
<li><font size="4" face="Times New Roman, Times, serif">$ECHO "$EXAMPLE_DIR: done"<br /><br />***********************************************************<br /><br />I will be highly thankful if one could please let me know the way out to this.<br /><br />Thank you.<br /><br />Shyam Lal Gupta<br />IIT Kanpur<br />Kanpur<br />INDIA-208016.</font></li></ol>
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