[Pw_forum] problems about electron-phonon coupling
clie
clie at aphy.iphy.ac.cn
Wed Apr 25 15:16:56 CEST 2007
Dear professor, i have some difficulty about calculation electron-phonon couplin
g constance. It seems that there are somethings wrong in k-point sample. The pro
gram stoped and told "running the el-ph calculation....2".
This is my input file. could you check it for me, is the k-point sample proper o
r how to get proper k-point sample, thanks.
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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