[Pw_forum] (no subject)

[ali kazempour]

Hi All
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:


from init : error #         1
      nc already filled: wrong q grid or wrong nr


What is the reason?
Thanks



This is the script I use:

PW_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/pw.x "
PH_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/ph.x "
Q2R_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/q2r.x "
MATDYN_COMMAND="/p5/batch/kazempou/q-e-scm-2009-08-12/espresso/bin/matdyn.x "


#
# SCF at dense k-mesh, good enough for electronic DOS
#
cat > al.scf.fit.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='al',
    pseudo_dir = './',
    outdir='./'
 /
 &system
    ibrav=  6, celldm(1) =8.73,celldm(3)=0.643, nat= 6, ntyp= 2,
    ecutwfc =15.0,occupations='smearing', smearing='methfessel-paxton', degauss=0.05
    la2F = .true.,
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
   Ti   47.86700   Ti.pbe-sp-van_ak.UPF
    O   15.99940   O.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
Ti      0.000000000    0.000000000    0.000000000
Ti      0.500000000    0.500000000    0.500000000
O       0.3053         0.3053         0.000000000
O       -0.3053       -0.3053         0.000000000
O       0.8053         0.1947         0.5
O       0.1947         0.8053         0.5
K_POINTS {automatic}
 16 16 16  0 0 0
EOF
$PW_COMMAND  < al.scf.fit.in > al.scf.fit.out
#
#  SCF at k-mesh good enough for phonons
#
cat > al.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='al',
    pseudo_dir = './',
    outdir='./'
 /
 &system
    ibrav=  6, celldm(1) =8.73,celldm(3)=0.643, nat= 6, ntyp= 2,
    ecutwfc =15.0,occupations='smearing', smearing='methfessel-paxton', degauss=0.05
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
   Ti   47.86700   Ti.pbe-sp-van_ak.UPF
    O   15.99940   O.pbe-van_bm.UPF
ATOMIC_POSITIONS crystal
Ti      0.000000000    0.000000000    0.000000000
Ti      0.500000000    0.500000000    0.500000000
O       0.3053         0.3053         0.000000000
O       -0.3053       -0.3053         0.000000000
O       0.8053         0.1947         0.5
O       0.1947         0.8053         0.5
K_POINTS {automatic}
 8 8 8  0 0 0
EOF
$PW_COMMAND < al.scf.in > al.scf.out
#
cat > al.elph.in << EOF
Electron-phonon coefficients for Al
 &inputph
  tr2_ph=1.0d-10,
  prefix='al',
  fildvscf='aldv',
  amass(1)=47.86,
  outdir='./',
  fildyn='tio2.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=4, nq2=4, nq3=4
 /
EOF
$PH_COMMAND < al.elph.in > al.elph.out
#   q2r and matdyn
#
cat > q2r.in << EOF
 &input
  zasr='simple',  fildyn='tio2.dyn', flfrc='tio2444.fc', la2F=.true.
 /
EOF
$Q2R_COMMAND < q2r.in > q2r.out
#
cat > matdyn.in.freq << EOF
 &input
    asr='simple',  amass(1)=47.86,
    flfrc='tio2444.fc', flfrq='tio2444.freq', la2F=.true., dos=.false.
 /
36
 0.0  0.0 0.0  0
 0.1  0.0 0.0  0
 0.2  0.0 0.0  0
 0.3  0.0 0.0  0
 0.4  0.0 0.0  0
 0.5  0.0 0.0  0
 0.5  0.0 0.1  0
 0.5  0.0 0.2  0
 0.5  0.0 0.3  0
 0.5  0.0 0.4  0
 0.5  0.0 0.5  0
 0.4  0.0 0.5  0
 0.3  0.0 0.5  0
 0.2  0.0 0.5  0
 0.1  0.0 0.5  0
 0.0  0.0 0.5  0
 0.0  0.0 0.4  0
 0.0  0.0 0.3  0
 0.0  0.0 0.2  0
 0.0  0.0 0.1  0
 0.0  0.0 0.0  0
 0.1  0.1 0.0  0
 0.2  0.2 0.0  0
 0.3  0.3 0.0  0
 0.4  0.4 0.0  0
 0.5  0.5 0.0  0
 0.5  0.5 0.1  0
 0.5  0.5 0.2  0
 0.5  0.5 0.3  0
 0.5  0.5 0.4  0
 0.5  0.5 0.5  0
 0.4  0.4 0.5  0
 0.3  0.3 0.5  0
 0.2  0.2 0.5  0
 0.1  0.1 0.5  0
 0.0  0.0 0.5  0
EOF
$MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq
#
cat > matdyn.in.dos << EOF
 &input
    asr='simple',  amass(1)=47.86,
    flfrc='tio2444.fc', flfrq='tio2444.freq', la2F=.true., dos=.true.
    fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
 /
EOF
$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos



 Ali Kazempour
Physics department, Isfahan University of Technology
84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733
Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375



      
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