[Pw_forum] Re: Pw_forum digest, Vol 1 #1444 - 2 msgs

[clie]

Dear all, i come across  problems when i calculate electron-phonon coupling of G
eH4. It seems that there are somethings wrong in my k-points sample.  The progra
m stops and tells  "running the el-ph calculation.....2".  Could you check my in
put file and give some suggestions. Thank you vevy much.
# SCF at dense k-mesh, good enough for electronic DOS  
#
cat > GeH4.scf.fit.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='GeH4',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
    ibrav= 8, celldm(1) =7.478,celldm(2)=0.76, celldm(3)=0.72, nat= 10, ntyp= 2,

    ecutwfc =60.0,   
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
    la2F = .true., 
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Ge  72.61     Ge.pz-bhs.UPF
 H   1.00794   H.pz-van_ak.UPF                       
ATOMIC_POSITIONS
 Ge  0.500000   0.000000   0.500000
 Ge  0.000000   0.000000   0.000000
 H   0.000000   0.388640   0.688119
 H   0.500000   0.611360   0.188119
 H   0.500000   0.388640   0.811881
 H   0.000000   0.611360   0.311811
 H   0.250000   0.357636   0.250000
 H   0.250000   0.642364   0.750000
 H   0.750000   0.642364   0.750000
 H   0.750000   0.357636   0.250000
K_POINTS {automatic}
 36 48 48  0 0 0
EOF
$ECHO "  running the scf calculation with dense k-point grid...\c"
$PW_COMMAND  < GeH4.scf.fit.in > GeH4.scf.fit.out
$ECHO "  done"
#
#  SCF at k-mesh good enough for phonons
#
cat > GeH4.scf.in << EOF
 &control
    calculation='scf'
    restart_mode='from_scratch',
    prefix='GeH4',
    pseudo_dir = '$PSEUDO_DIR/',
    outdir='$TMP_DIR/'
 /
 &system
  ibrav= 8, celldm(1) =7.478,celldm(2)=0.76, celldm(3)=0.72, nat= 10, ntyp= 2,
    ecutwfc =60.0, 
    occupations='smearing', smearing='methfessel-paxton', degauss=0.05
 /
 &electrons
    conv_thr =  1.0d-8
    mixing_beta = 0.7
 /
ATOMIC_SPECIES
 Ge  72.61     Ge.pz-bhs.UPF
 H   1.00794   H.pz-van_ak.UPF
ATOMIC_POSITIONS
 Ge  0.500000   0.000000   0.500000
 Ge  0.000000   0.000000   0.000000
 H   0.000000   0.388640   0.688119
 H   0.500000   0.611360   0.188119
 H   0.500000   0.388640   0.811881
 H   0.000000   0.611360   0.311811
 H   0.250000   0.357636   0.250000
 H   0.250000   0.642364   0.750000
 H   0.750000   0.642364   0.750000
 H   0.750000   0.357636   0.250000
K_POINTS {automatic}
 12 16 16  0 0 0
EOF
$ECHO "  running the scf calculation...\c"
$PW_COMMAND < GeH4.scf.in > GeH4.scf.out
$ECHO "  done"
#
cat > GeH4.elph.in << EOF
Electron-phonon coefficients for GeH4
 &inputph
  tr2_ph=1.0d-10,
  prefix='GeH4',
  fildvscf='GeH4dv',
  amass(1)=72.61,
  amass(2)=1.00794,
  outdir='$TMP_DIR/',
  fildyn='GeH4.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=3, nq2=4, nq3=4
 /
EOF
$ECHO "  running the el-ph calculation...\c"
$PH_COMMAND < GeH4.elph.in > GeH4.elph.out
$ECHO "  done"
#
#   q2r and matdyn
#
cat > q2r.in << EOF 
 &input
   fildyn='GeH4.dyn', flfrc='GeH4444.fc', la2F=.true.
 /
EOF
$ECHO "  running q2r...\c"
$Q2R_COMMAND < q2r.in > q2r.out
$ECHO "  done"
#
#
#
cat > matdyn.in.freq << EOF 
 &input
     amass(1)=72.61,amass(2)=1.00794,
    flfrc='GeH4444.fc', flfrq='GeH4444.freq', la2F=.true., dos=.false. 
 /
  8
   0.00000     0.00000     0.00000
   0.00000     0.00000    -0.69444
   0.00000    -0.65789     0.00000
   0.00000    -0.65789    -0.69444
  -0.50000     0.00000     0.00000
  -0.50000     0.00000    -0.69444
  -0.50000    -0.65789     0.00000
  -0.50000    -0.65789    -0.69444
EOF
$ECHO "  running matdyn for frequency calculation...\c"
$MATDYN_COMMAND < matdyn.in.freq > matdyn.out.freq
$ECHO "  done"
#
#
#
cat > matdyn.in.dos << EOF 
 &input
     amass(1)=72.61, amass(2)=1.00794,
    flfrc='GeH4444.fc', flfrq='GeH4444.freq', la2F=.true., dos=.true. 
    fldos='phonon.dos', nk1=10, nk2=10, nk3=10, ndos=50
 /
EOF
$ECHO "  running matdyn for a2F(omega) calculation...\c"
$MATDYN_COMMAND < matdyn.in.dos > matdyn.out.dos
$ECHO "  done"

 
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