<P>Dear all, i come across problems when i calculate electron-phonon coupling of GeH4. It seems that there are somethings wrong in my k-points sample. The program stops and tells "running the el-ph calculation.....2". Could you check my input file and give some suggestions. Thank you vevy much.</P>
<P># SCF at dense k-mesh, good enough for electronic DOS <BR>#<BR>cat > GeH4.scf.fit.in << EOF<BR> &control<BR> calculation='scf'<BR> restart_mode='from_scratch',<BR> prefix='GeH4',<BR> pseudo_dir = '$PSEUDO_DIR/',<BR> outdir='$TMP_DIR/'<BR> /<BR> &system<BR> ibrav= 8, celldm(1) =7.478,celldm(2)=0.76, celldm(3)=0.72, nat= 10, ntyp= 2,<BR> ecutwfc =60.0, <BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.05,<BR> la2F = .true., <BR> /<BR> &electrons<BR> conv_thr = 1.0d-8<BR> mixing_beta = 0.7<BR> /<BR>ATOMIC_SPECIES<BR> Ge 72.61 Ge.pz-bhs.UPF<BR> H 1.00794 H.pz-van_ak.UPF <BR>ATOMIC_POSITIONS<BR> Ge 0.500000 0.000000 0.500000<BR> Ge 0.000000 0.000000 0.000000<BR> H 0.000000 0.388640 0.688119<BR> H 0.500000 0.611360 0.188119<BR> H 0.500000 0.388640 0.811881<BR> H 0.000000 0.611360 0.311811<BR> H 0.250000 0.357636 0.250000<BR> H 0.250000 0.642364 0.750000<BR> H 0.750000 0.642364 0.750000<BR> H 0.750000 0.357636 0.250000<BR>K_POINTS {automatic}<BR> 36 48 48 0 0 0<BR>EOF<BR>$ECHO " running the scf calculation with dense k-point grid...\c"<BR>$PW_COMMAND < GeH4.scf.fit.in > GeH4.scf.fit.out<BR>$ECHO " done"<BR>#<BR># SCF at k-mesh good enough for phonons<BR>#<BR>cat > GeH4.scf.in << EOF<BR> &control<BR> calculation='scf'<BR> restart_mode='from_scratch',<BR> prefix='GeH4',<BR> pseudo_dir = '$PSEUDO_DIR/',<BR> outdir='$TMP_DIR/'<BR> /<BR> &system<BR> ibrav= 8, celldm(1) =7.478,celldm(2)=0.76, celldm(3)=0.72, nat= 10, ntyp= 2,<BR> ecutwfc =60.0, <BR> occupations='smearing', smearing='methfessel-paxton', degauss=0.05<BR> /<BR> &electrons<BR> conv_thr = 1.0d-8<BR> mixing_beta = 0.7<BR> /<BR>ATOMIC_SPECIES<BR> Ge 72.61 Ge.pz-bhs.UPF<BR> H 1.00794 H.pz-van_ak.UPF<BR>ATOMIC_POSITIONS<BR> Ge 0.500000 0.000000 0.500000<BR> Ge 0.000000 0.000000 0.000000<BR> H 0.000000 0.388640 0.688119<BR> H 0.500000 0.611360 0.188119<BR> H 0.500000 0.388640 0.811881<BR> H 0.000000 0.611360 0.311811<BR> H 0.250000 0.357636 0.250000<BR> H 0.250000 0.642364 0.750000<BR> H 0.750000 0.642364 0.750000<BR> H 0.750000 0.357636 0.250000<BR>K_POINTS {automatic}<BR> 12 16 16 0 0 0<BR>EOF<BR>$ECHO " running the scf calculation...\c"<BR>$PW_COMMAND < GeH4.scf.in > GeH4.scf.out<BR>$ECHO " done"<BR>#<BR>cat > GeH4.elph.in << EOF<BR>Electron-phonon coefficients for GeH4<BR> &inputph<BR> tr2_ph=1.0d-10,<BR> prefix='GeH4',<BR> fildvscf='GeH4dv',<BR> amass(1)=72.61,<BR> amass(2)=1.00794,<BR> outdir='$TMP_DIR/',<BR> fildyn='GeH4.dyn',<BR> elph=.true.,<BR> trans=.true.,<BR> ldisp=.true.<BR> nq1=3, nq2=4, nq3=4<BR> /<BR>EOF<BR>$ECHO " running the el-ph calculation...\c"<BR>$PH_COMMAND < GeH4.elph.in > GeH4.elph.out<BR>$ECHO " done"<BR>#<BR># q2r and matdyn<BR>#<BR>cat > q2r.in << EOF <BR> &input<BR> fildyn='GeH4.dyn', flfrc='GeH4444.fc', la2F=.true.<BR> /<BR>EOF<BR>$ECHO " running q2r...\c"<BR>$Q2R_COMMAND < q2r.in > q2r.out<BR>$ECHO " done"<BR>#<BR>#<BR>#<BR>cat > matdyn.in.freq << EOF <BR> &input<BR> amass(1)=72.61,amass(2)=1.00794,<BR> flfrc='GeH4444.fc', flfrq='GeH4444.freq', la2F=.true., dos=.false. <BR> /<BR> 8<BR> 0.00000 0.00000 0.00000<BR> 0.00000 0.00000 -0.69444<BR> 0.00000 -0.65789 0.00000<BR> 0.00000 -0.65789 -0.69444<BR> -0.50000 0.00000 0.00000<BR> -0.50000 0.00000 -0.69444<BR> -0.50000 -0.65789 0.00000<BR> -0.50000 -0.65789 -0.69444<BR>EOF<BR>$ECHO " running matdyn for frequency calculation...\c"<BR>$MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq<BR>$ECHO " done"<BR>#<BR>#<BR>#<BR>cat > matdyn.in.dos << EOF <BR> &input<BR> amass(1)=72.61, amass(2)=1.00794,<BR> flfrc='GeH4444.fc', flfrq='GeH4444.freq', la2F=.true., dos=.true. <BR> fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50<BR> /<BR>EOF<BR>$ECHO " running matdyn for a2F(omega) calculation...\c"<BR>$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos<BR>$ECHO " done"</P>
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