<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hi All<br>I am interested to see the importance of electron-phonon interaction in semiconductor like Tio2. I made the script like example 7 and run the script but it takes the error:<br><br><br>from init : error # 1<br> nc already filled: wrong q grid or wrong nr<br><br><br>What is the reason?<br>Thanks<br><br><br><br>This is the script I use:<br><br>PW_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/pw.x "<br>PH_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/ph.x "<br>Q2R_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/q2r.x "<br>MATDYN_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/matdyn.x "<br><br><br>#<br># SCF at dense k-mesh, good enough for electronic
DOS<br>#<br>cat > al.scf.fit.in << EOF<br> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br> prefix='al',<br> pseudo_dir = './',<br> outdir='./'<br> /<br> &system<br> ibrav= 6, celldm(1) =8.73,celldm(3)=0.643, nat= 6, ntyp= 2,<br> ecutwfc =15.0,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> Ti 47.86700 Ti.pbe-sp-van_ak.UPF<br> O 15.99940 O.pbe-van_bm.UPF<br>ATOMIC_POSITIONS crystal<br>Ti 0.000000000 0.000000000
0.000000000<br>Ti 0.500000000 0.500000000 0.500000000<br>O 0.3053 0.3053 0.000000000<br>O -0.3053 -0.3053 0.000000000<br>O 0.8053 0.1947 0.5<br>O 0.1947 0.8053 0.5<br>K_POINTS {automatic}<br> 16 16 16 0 0 0<br>EOF<br>$PW_COMMAND < al.scf.fit.in > al.scf.fit.out<br>#<br># SCF at k-mesh good enough for phonons<br>#<br>cat > al.scf.in <<
EOF<br> &control<br> calculation='scf'<br> restart_mode='from_scratch',<br> prefix='al',<br> pseudo_dir = './',<br> outdir='./'<br> /<br> &system<br> ibrav= 6, celldm(1) =8.73,celldm(3)=0.643, nat= 6, ntyp= 2,<br> ecutwfc =15.0,occupations='smearing', smearing='methfessel-paxton', degauss=0.05<br> /<br> &electrons<br> conv_thr = 1.0d-8<br> mixing_beta = 0.7<br> /<br>ATOMIC_SPECIES<br> Ti 47.86700 Ti.pbe-sp-van_ak.UPF<br> O 15.99940 O.pbe-van_bm.UPF<br>ATOMIC_POSITIONS crystal<br>Ti 0.000000000 0.000000000 0.000000000<br>Ti 0.500000000
0.500000000 0.500000000<br>O 0.3053 0.3053 0.000000000<br>O -0.3053 -0.3053 0.000000000<br>O 0.8053 0.1947 0.5<br>O 0.1947 0.8053 0.5<br>K_POINTS {automatic}<br> 8 8 8 0 0 0<br>EOF<br>$PW_COMMAND < al.scf.in > al.scf.out<br>#<br>cat > al.elph.in << EOF<br>Electron-phonon coefficients for Al<br> &inputph<br> tr2_ph=1.0d-10,<br> prefix='al',<br> fildvscf='aldv',<br>
amass(1)=47.86,<br> outdir='./',<br> fildyn='tio2.dyn',<br> elph=.true.,<br> trans=.true.,<br> ldisp=.true.<br> nq1=4, nq2=4, nq3=4<br> /<br>EOF<br>$PH_COMMAND < al.elph.in > al.elph.out<br># q2r and matdyn<br>#<br>cat > q2r.in << EOF<br> &input<br> zasr='simple', fildyn='tio2.dyn', flfrc='tio2444.fc', la2F=.true.<br> /<br>EOF<br>$Q2R_COMMAND < q2r.in > q2r.out<br>#<br>cat > matdyn.in.freq << EOF<br> &input<br> asr='simple', amass(1)=47.86,<br> flfrc='tio2444.fc', flfrq='tio2444.freq', la2F=.true., dos=.false.<br> /<br>36<br> 0.0 0.0 0.0 0<br> 0.1 0.0 0.0 0<br> 0.2 0.0 0.0 0<br> 0.3 0.0 0.0 0<br> 0.4 0.0 0.0 0<br> 0.5 0.0 0.0 0<br> 0.5 0.0 0.1 0<br> 0.5 0.0
0.2 0<br> 0.5 0.0 0.3 0<br> 0.5 0.0 0.4 0<br> 0.5 0.0 0.5 0<br> 0.4 0.0 0.5 0<br> 0.3 0.0 0.5 0<br> 0.2 0.0 0.5 0<br> 0.1 0.0 0.5 0<br> 0.0 0.0 0.5 0<br> 0.0 0.0 0.4 0<br> 0.0 0.0 0.3 0<br> 0.0 0.0 0.2 0<br> 0.0 0.0 0.1 0<br> 0.0 0.0 0.0 0<br> 0.1 0.1 0.0 0<br> 0.2 0.2 0.0 0<br> 0.3 0.3 0.0 0<br> 0.4 0.4 0.0 0<br> 0.5 0.5 0.0 0<br> 0.5 0.5 0.1 0<br> 0.5 0.5 0.2 0<br> 0.5 0.5 0.3 0<br> 0.5 0.5 0.4 0<br> 0.5 0.5 0.5 0<br> 0.4 0.4 0.5 0<br> 0.3 0.3 0.5 0<br> 0.2 0.2 0.5 0<br> 0.1 0.1 0.5
0<br> 0.0 0.0 0.5 0<br>EOF<br>$MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq<br>#<br>cat > matdyn.in.dos << EOF<br> &input<br> asr='simple', amass(1)=47.86,<br> flfrc='tio2444.fc', flfrq='tio2444.freq', la2F=.true., dos=.true.<br> fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50<br> /<br>EOF<br>$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos<br><br><br><div> </div>Ali Kazempour<br>Physics department, Isfahan University of Technology<br>84156 Isfahan, Iran. Tel-1: +98 311 391 3733<br>Fax: +98 311 391 2376 Tel-2: +98 311 391 2375<div><br></div>
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