[Pw_forum] phonon frequencies are different when treated as insulator(semiconductor) and metal
W. YU
yuwen_66 at yahoo.com
Fri Jan 7 04:36:31 CET 2005
Dear pw users,
I am doing phonon dispersion calculations for a simple
cubic system Cu3N. My band structure calculation has
confirmed it is a semiconductor with a gap of about
0.15ev. But as the pressure increases, this system
changes to semimental. I once posted a similar problem
in this forum and got some answers. I was told that
the results should be the same even if I treat an
insulator as a metal(with some restrictions for the
parameters when treating it as a metal), But I still
got different results when I treat it differently as
metal or as insulator(semiconductor). I have been
driven mad by this problem. So I post is here again
with some input and output results. Hope some one
could give me more explanations to clear my mind.
thanks a lot!
Note: in the input file, the lattice parameters
correspon to the equilibrium semicondutor case. I know
the k point mesh 4x4x4 maybe too small, but the
results are quite close for some frequencies and quite
different for other frequencies, why this happens?
*******************************************************
Treated as metal,input file:
#!/bin/sh
# set the needed environment variables
ESPRESSO_ROOT=$HOME/pwscf/
PSEUDO_DIR=$HOME/pwscf/pseudo/
TMP_DIR=$HOME/pwscf_workspace/tmp
# self-consistent calculation
cat > cu3n.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='cu3n',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tstress = .true.
/
&system
ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2,
ecutwfc = 75.0 ,ecutrho=450.0,
occupations = 'smearing', degauss = 0.02 ,
smearing = 'methfessel-paxton'
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
N 14.00674 N.pz-rrkjus.UPF
Cu 63.54600 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
N 0.000000000 0.000000000 0.000000000
0 0 0
Cu 0.500000000 0.000000000 0.000000000
0 0 0
Cu 0.000000000 0.500000000 0.000000000
0 0 0
Cu 0.000000000 0.000000000 0.500000000
0 0 0
K_POINTS automatic
4 4 4 1 1 1
EOF
echo " running the scf calculation...\c"
$ESPRESSO_ROOT/bin/pw.x < cu3n.scf.in > cu3n.scf.out
echo " done"
# phonons
cat > cu3n.phG.in << EOF
phonons of Cu3N at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='cu3n',
amass(1)=14.00674,
amass(2)=63.546,
outdir='$TMP_DIR/',
fildyn='cu3n.dynG',
/
0.0 0.0 0.0
EOF
echo " running the phonon calculation at Gamma...\c"
$ESPRESSO_ROOT/bin/ph.x < cu3n.phG.in > cu3n.phG.out
echo " done"
# These are k-points of a (444) uniform grid in the
irreducible
# Brillouin Zone of the scc lattice (Gamma is treated
separately)
/bin/rm cu3n.nscf.out cu3n.ph.out
qpoints=" 0.25,0.00,0.00\
0.50,0.00,0.00\
0.25,0.25,0.00\
0.50,0.25,0.00\
0.50,0.50,0.00\
0.25,0.25,0.25\
0.50,0.25,0.25\
0.50,0.50,0.25\
0.50,0.50,0.50 "
for qpoint in $qpoints ; do
# non self-consistent calculation
qx=`echo $qpoint | cut -d, -f1`
qy=`echo $qpoint | cut -d, -f2`
qz=`echo $qpoint | cut -d, -f3`
cat > cu3n.nscf.in << EOF
&control
calculation='phonon'
restart_mode='from_scratch',
prefix='cu3n',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2,
ecutwfc = 75.0 ,ecutrho=450.0,
occupations = 'smearing', degauss = 0.02 ,
smearing = 'methfessel-paxton'
/
&electrons
conv_thr = 1.0d-8 ,
/
&phonon
xqq(1) = $qx, xqq(2) = $qy, xqq(3) = $qz
/
ATOMIC_SPECIES
N 14.00674 N.pz-rrkjus.UPF
Cu 63.54600 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
N 0.000000000 0.000000000 0.000000000
0 0 0
Cu 0.500000000 0.000000000 0.000000000
0 0 0
Cu 0.000000000 0.500000000 0.000000000
0 0 0
Cu 0.000000000 0.000000000 0.500000000
0 0 0
K_POINTS automatic
4 4 4 1 1 1
EOF
echo " running the nscf calculation at
q=$qpoint...\c"
$ESPRESSO_ROOT/bin/pw.x < cu3n.nscf.in >>
cu3n.nscf.out
echo " done"
# phonon calculation
cat > cu3n.ph.in << EOF
phonons of Cu3N at $qpoint
&inputph
tr2_ph=1.0d-14,
prefix='cu3n',
amass(1)=14.00674,
amass(2)=63.546,
outdir='$TMP_DIR/',
fildyn='dyn.$qpoint'
/
$qpoint
EOF
echo " running the phonon calculation at
q=$qpoint...\c"
$ESPRESSO_ROOT/bin/ph.x < cu3n.ph.in >> cu3n.ph.out
echo " done"
done
cat > q2r.in <<EOF
&input
nr1=4,nr2=4, nr3=4, zasr=.true., fild='cu3n444.fc'
/
10
cu3n.dynG
dyn.0.25,0.00,0.00
dyn.0.50,0.00,0.00
dyn.0.25,0.25,0.00
dyn.0.50,0.25,0.00
dyn.0.50,0.50,0.00
dyn.0.25,0.25,0.25
dyn.0.50,0.25,0.25
dyn.0.50,0.50,0.25
dyn.0.50,0.50,0.50
EOF
echo " transforming C(q) => C(R)...\c"
$ESPRESSO_ROOT/bin/q2r.x < q2r.in > q2r.out
echo " done"
cat > matdyn.in <<EOF
&input
asr=.true., amass(1)=14.00674, amass(2)=63.546,
flfrc='cu3n444.fc', flfrq='cu3n.freq'
/
31
0.00 0.00 0.00 0.0
0.05 0.00 0.00 0.0
0.10 0.00 0.00 0.0
0.15 0.00 0.00 0.0
0.20 0.00 0.00 0.0
0.25 0.00 0.00 0.0
0.30 0.00 0.00 0.0
0.35 0.00 0.00 0.0
0.40 0.00 0.00 0.0
0.45 0.00 0.00 0.0
0.50 0.00 0.00 0.0
0.50 0.05 0.00 0.0
0.50 0.10 0.00 0.0
0.50 0.15 0.00 0.0
0.50 0.20 0.00 0.0
0.50 0.25 0.00 0.0
0.50 0.30 0.00 0.0
0.50 0.35 0.00 0.0
0.50 0.40 0.00 0.0
0.50 0.45 0.00 0.0
0.50 0.50 0.00 0.0
0.50 0.50 0.05 0.0
0.50 0.50 0.10 0.0
0.50 0.50 0.15 0.0
0.50 0.50 0.20 0.0
0.50 0.50 0.25 0.0
0.50 0.50 0.30 0.0
0.50 0.50 0.35 0.0
0.50 0.50 0.40 0.0
0.50 0.50 0.45 0.0
0.50 0.50 0.50 0.0
EOF
echo " recalculating omega(q) from C(R)...\c"
$ESPRESSO_ROOT/bin/matdyn.x < matdyn.in > matdyn.out
echo " done"
cat > phdos.in <<EOF
&input
asr=.true., dos=.true. amass(1)=14.00674,
amass(2)=63.546,
flfrc='cu3n444.fc', fldos='cu3n.phdos',
nk1=6,nk2=6,nk3=6
/
EOF
echo " calculating phonon DOS ...\c"
$ESPRESSO_ROOT/bin/matdyn.x < phdos.in > phdos.out
echo " done"
echo
echo "ALL: done"
*****************************************************
*****************************************************
Treated as insolator(semiconductor),input file:
#!/bin/sh
# set the needed environment variables
ESPRESSO_ROOT=$HOME/pwscf/
PSEUDO_DIR=$HOME/pwscf/pseudo/
TMP_DIR=$HOME/pwscf_workspace/tmp1
# self-consistent calculation
cat > cu3n.scf.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='cu3n',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/',
tstress = .true.
/
&system
ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2,
ecutwfc = 75.0 ,ecutrho=450.0,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
N 14.00674 N.pz-rrkjus.UPF
Cu 63.54600 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
N 0.000000000 0.000000000 0.000000000
0 0 0
Cu 0.500000000 0.000000000 0.000000000
0 0 0
Cu 0.000000000 0.500000000 0.000000000
0 0 0
Cu 0.000000000 0.000000000 0.500000000
0 0 0
K_POINTS automatic
4 4 4 1 1 1
EOF
echo " running the scf calculation...\c"
$ESPRESSO_ROOT/bin/pw.x < cu3n.scf.in > cu3n.scf.out
echo " done"
# phonons
cat > cu3n.phG.in << EOF
phonons of Cu3N at Gamma
&inputph
tr2_ph=1.0d-14,
prefix='cu3n',
epsil=.true.,
amass(1)=14.00674,
amass(2)=63.546,
outdir='$TMP_DIR/',
fildyn='cu3n.dynG',
/
0.0 0.0 0.0
EOF
echo " running the phonon calculation at Gamma...\c"
$ESPRESSO_ROOT/bin/ph.x < cu3n.phG.in > cu3n.phG.out
echo " done"
# These are k-points of a (444) uniform grid in the
irreducible
# Brillouin Zone of the scc lattice (Gamma is treated
separately)
/bin/rm cu3n.nscf.out cu3n.ph.out
qpoints=" 0.25,0.00,0.00\
0.50,0.00,0.00\
0.25,0.25,0.00\
0.50,0.25,0.00\
0.50,0.50,0.00\
0.25,0.25,0.25\
0.50,0.25,0.25\
0.50,0.50,0.25\
0.50,0.50,0.50 "
for qpoint in $qpoints ; do
# non self-consistent calculation
qx=`echo $qpoint | cut -d, -f1`
qy=`echo $qpoint | cut -d, -f2`
qz=`echo $qpoint | cut -d, -f3`
cat > cu3n.nscf.in << EOF
&control
calculation='phonon'
restart_mode='from_scratch',
prefix='cu3n',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav = 1, celldm(1) = 7.090, nat = 4, ntyp = 2,
ecutwfc = 75.0 ,ecutrho=450.0
/
&electrons
conv_thr = 1.0d-8 ,
/
&phonon
xqq(1) = $qx, xqq(2) = $qy, xqq(3) = $qz
/
ATOMIC_SPECIES
N 14.00674 N.pz-rrkjus.UPF
Cu 63.54600 Cu.pz-d-rrkjus.UPF
ATOMIC_POSITIONS
N 0.000000000 0.000000000 0.000000000
0 0 0
Cu 0.500000000 0.000000000 0.000000000
0 0 0
Cu 0.000000000 0.500000000 0.000000000
0 0 0
Cu 0.000000000 0.000000000 0.500000000
0 0 0
K_POINTS automatic
4 4 4 1 1 1
EOF
echo " running the nscf calculation at
q=$qpoint...\c"
$ESPRESSO_ROOT/bin/pw.x < cu3n.nscf.in >>
cu3n.nscf.out
echo " done"
# phonon calculation
cat > cu3n.ph.in << EOF
phonons of Cu3N at $qpoint
&inputph
tr2_ph=1.0d-14,
prefix='cu3n',
amass(1)=14.00674,
amass(2)=63.546,
outdir='$TMP_DIR/',
fildyn='dyn.$qpoint'
/
$qpoint
EOF
echo " running the phonon calculation at
q=$qpoint...\c"
$ESPRESSO_ROOT/bin/ph.x < cu3n.ph.in >> cu3n.ph.out
echo " done"
done
cat > q2r.in <<EOF
&input
nr1=4,nr2=4, nr3=4, zasr=.true., fild='cu3n444.fc'
/
10
cu3n.dynG
dyn.0.25,0.00,0.00
dyn.0.50,0.00,0.00
dyn.0.25,0.25,0.00
dyn.0.50,0.25,0.00
dyn.0.50,0.50,0.00
dyn.0.25,0.25,0.25
dyn.0.50,0.25,0.25
dyn.0.50,0.50,0.25
dyn.0.50,0.50,0.50
EOF
echo " transforming C(q) => C(R)...\c"
$ESPRESSO_ROOT/bin/q2r.x < q2r.in > q2r.out
echo " done"
cat > matdyn.in <<EOF
&input
asr=.true., amass(1)=14.00674, amass(2)=63.546,
flfrc='cu3n444.fc', flfrq='cu3n.freq'
/
31
0.00 0.00 0.00 0.0
0.05 0.00 0.00 0.0
0.10 0.00 0.00 0.0
0.15 0.00 0.00 0.0
0.20 0.00 0.00 0.0
0.25 0.00 0.00 0.0
0.30 0.00 0.00 0.0
0.35 0.00 0.00 0.0
0.40 0.00 0.00 0.0
0.45 0.00 0.00 0.0
0.50 0.00 0.00 0.0
0.50 0.05 0.00 0.0
0.50 0.10 0.00 0.0
0.50 0.15 0.00 0.0
0.50 0.20 0.00 0.0
0.50 0.25 0.00 0.0
0.50 0.30 0.00 0.0
0.50 0.35 0.00 0.0
0.50 0.40 0.00 0.0
0.50 0.45 0.00 0.0
0.50 0.50 0.00 0.0
0.50 0.50 0.05 0.0
0.50 0.50 0.10 0.0
0.50 0.50 0.15 0.0
0.50 0.50 0.20 0.0
0.50 0.50 0.25 0.0
0.50 0.50 0.30 0.0
0.50 0.50 0.35 0.0
0.50 0.50 0.40 0.0
0.50 0.50 0.45 0.0
0.50 0.50 0.50 0.0
EOF
echo " recalculating omega(q) from C(R)...\c"
$ESPRESSO_ROOT/bin/matdyn.x < matdyn.in > matdyn.out
echo " done"
cat > phdos.in <<EOF
&input
asr=.true., dos=.true. amass(1)=14.00674,
amass(2)=63.546,
flfrc='cu3n444.fc', fldos='cu3n.phdos',
nk1=6,nk2=6,nk3=6
/
EOF
echo " calculating phonon DOS ...\c"
$ESPRESSO_ROOT/bin/matdyn.x < phdos.in > phdos.out
echo " done"
echo
echo "ALL: done"
*****************************************************
*****************************************************
Some of the output results:
treated as metal:
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000
)
**************************************************************************
omega( 1) = 0.315780 [THz] = 10.533350
[cm-1]
omega( 2) = 0.315780 [THz] = 10.533350
[cm-1]
omega( 3) = 0.315780 [THz] = 10.533350
[cm-1]
omega( 4) = 3.021986 [THz] = 100.803264
[cm-1]
omega( 5) = 3.021986 [THz] = 100.803264
[cm-1]
omega( 6) = 3.021986 [THz] = 100.803264
[cm-1]
omega( 7) = 4.790291 [THz] = 159.787978
[cm-1]
omega( 8) = 4.790291 [THz] = 159.787978
[cm-1]
omega( 9) = 4.790291 [THz] = 159.787978
[cm-1]
omega(10) = 21.171985 [THz] = 706.226098
[cm-1]
omega(11) = 21.171985 [THz] = 706.226098
[cm-1]
omega(12) = 21.171985 [THz] = 706.226098
[cm-1]
**************************************************************************
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 0.250000000 0.000000000 0.000000000
2 -0.250000000 0.000000000 0.000000000
3 0.000000000 0.250000000 0.000000000
4 0.000000000 -0.250000000 0.000000000
5 0.000000000 0.000000000 0.250000000
6 0.000000000 0.000000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.250000000 0.000000000 0.000000000
)
**************************************************************************
omega( 1) = 1.240214 [THz] = 41.369364
[cm-1]
omega( 2) = 1.240214 [THz] = 41.369364
[cm-1]
omega( 3) = 2.645508 [THz] = 88.245250
[cm-1]
omega( 4) = 2.749801 [THz] = 91.724096
[cm-1]
omega( 5) = 3.113789 [THz] = 103.865496
[cm-1]
omega( 6) = 3.113789 [THz] = 103.865496
[cm-1]
omega( 7) = 4.680720 [THz] = 156.133064
[cm-1]
omega( 8) = 4.680720 [THz] = 156.133064
[cm-1]
omega( 9) = 7.203053 [THz] = 240.269590
[cm-1]
omega(10) = 20.475396 [THz] = 682.990228
[cm-1]
omega(11) = 21.089697 [THz] = 703.481243
[cm-1]
omega(12) = 21.089697 [THz] = 703.481243
[cm-1]
**************************************************************************
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.500000000 0.000000000 0.000000000
2 0.000000000 0.500000000 0.000000000
3 0.000000000 0.000000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.000000000
)
**************************************************************************
omega( 1) = 1.703361 [THz] = 56.818378
[cm-1]
omega( 2) = 1.703361 [THz] = 56.818378
[cm-1]
omega( 3) = 2.507925 [THz] = 83.655931
[cm-1]
omega( 4) = 3.041099 [THz] = 101.440808
[cm-1]
omega( 5) = 3.435647 [THz] = 114.601604
[cm-1]
omega( 6) = 3.435647 [THz] = 114.601604
[cm-1]
omega( 7) = 4.434737 [THz] = 147.927879
[cm-1]
omega( 8) = 4.434737 [THz] = 147.927879
[cm-1]
omega( 9) = 9.718677 [THz] = 324.182323
[cm-1]
omega(10) = 19.972559 [THz] = 666.217279
[cm-1]
omega(11) = 20.924142 [THz] = 697.958878
[cm-1]
omega(12) = 20.924142 [THz] = 697.958878
[cm-1]
**************************************************************************
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.250000000 0.250000000 0.000000000
2 -0.250000000 -0.250000000 0.000000000
3 -0.250000000 0.250000000 0.000000000
4 0.250000000 -0.250000000 0.000000000
5 0.000000000 -0.250000000 0.250000000
6 0.000000000 -0.250000000 -0.250000000
7 0.000000000 0.250000000 -0.250000000
8 0.000000000 0.250000000 0.250000000
9 -0.250000000 0.000000000 0.250000000
10 -0.250000000 0.000000000 -0.250000000
11 0.250000000 0.000000000 -0.250000000
12 0.250000000 0.000000000 0.250000000
Diagonalizing the dynamical matrix
q = ( 0.250000000 0.250000000 0.000000000
)
**************************************************************************
omega( 1) = 1.686703 [THz] = 56.262716
[cm-1]
omega( 2) = 2.402942 [THz] = 80.154034
[cm-1]
omega( 3) = 2.708175 [THz] = 90.335592
[cm-1]
omega( 4) = 2.732119 [THz] = 91.134290
[cm-1]
omega( 5) = 3.200703 [THz] = 106.764679
[cm-1]
omega( 6) = 3.459543 [THz] = 115.398702
[cm-1]
omega( 7) = 4.523122 [THz] = 150.876101
[cm-1]
omega( 8) = 6.579514 [THz] = 219.470414
[cm-1]
omega( 9) = 7.701478 [THz] = 256.895363
[cm-1]
omega(10) = 20.388755 [THz] = 680.100186
[cm-1]
omega(11) = 20.415623 [THz] = 680.996404
[cm-1]
omega(12) = 20.938536 [THz] = 698.439021
[cm-1]
**************************************************************************
**************************************************************************
**************************************************************************
treated as insolator(semiconductor):
Convergence has been achieved
Number of q in the star = 1
List of q in the star:
1 0.000000000 0.000000000 0.000000000
Dielectric constant in cartesian axis
( 8.79115 0.00000
0.00000 )
( 0.00000 8.79115
0.00000 )
( 0.00000 0.00000
8.79115 )
Effective charges E-U in cartesian axis
Z_{alpha}{s,beta}
Atom 1
( -0.86100 0.00000
0.00000 )
( 0.00000 -0.86100
0.00000 )
( 0.00000 0.00000
-0.86100 )
Atom 2
( 1.07428 0.00000
0.00000 )
( 0.00000 -0.03660
0.00000 )
( 0.00000 0.00000
-0.03660 )
Atom 3
( -0.03660 0.00000
0.00000 )
( 0.00000 1.07428
0.00000 )
( 0.00000 0.00000
-0.03660 )
Atom 4
( -0.03660 0.00000
0.00000 )
( 0.00000 -0.03660
0.00000 )
( 0.00000 0.00000
1.07428 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000
)
**************************************************************************
omega( 1) = 0.559055 [THz] = 18.648185
[cm-1]
omega( 2) = 0.559055 [THz] = 18.648185
[cm-1]
omega( 3) = 0.559055 [THz] = 18.648185
[cm-1]
omega( 4) = 3.019518 [THz] = 100.720945
[cm-1]
omega( 5) = 3.019518 [THz] = 100.720945
[cm-1]
omega( 6) = 3.019518 [THz] = 100.720945
[cm-1]
omega( 7) = 4.783115 [THz] = 159.548617
[cm-1]
omega( 8) = 4.783115 [THz] = 159.548617
[cm-1]
omega( 9) = 4.783115 [THz] = 159.548617
[cm-1]
omega(10) = 21.153921 [THz] = 705.623535
[cm-1]
omega(11) = 21.153921 [THz] = 705.623535
[cm-1]
omega(12) = 21.153921 [THz] = 705.623535
[cm-1]
**************************************************************************
Convergence has been achieved
Number of q in the star = 6
List of q in the star:
1 0.250000000 0.000000000 0.000000000
2 -0.250000000 0.000000000 0.000000000
3 0.000000000 0.250000000 0.000000000
4 0.000000000 -0.250000000 0.000000000
5 0.000000000 0.000000000 0.250000000
6 0.000000000 0.000000000 -0.250000000
Diagonalizing the dynamical matrix
q = ( 0.250000000 0.000000000 0.000000000
)
**************************************************************************
omega( 1) = 1.256465 [THz] = 41.911424
[cm-1]
omega( 2) = 1.256465 [THz] = 41.911424
[cm-1]
omega( 3) = 2.750305 [THz] = 91.740894
[cm-1]
omega( 4) = 2.804905 [THz] = 93.562186
[cm-1]
omega( 5) = 3.114438 [THz] = 103.887152
[cm-1]
omega( 6) = 3.114438 [THz] = 103.887152
[cm-1]
omega( 7) = 4.678704 [THz] = 156.065816
[cm-1]
omega( 8) = 4.678704 [THz] = 156.065816
[cm-1]
omega( 9) = 7.214252 [THz] = 240.643148
[cm-1]
omega(10) = 20.712523 [THz] = 690.900005
[cm-1]
omega(11) = 21.075562 [THz] = 703.009755
[cm-1]
omega(12) = 21.075562 [THz] = 703.009755
[cm-1]
**************************************************************************
Convergence has been achieved
Number of q in the star = 3
List of q in the star:
1 0.500000000 0.000000000 0.000000000
2 0.000000000 0.500000000 0.000000000
3 0.000000000 0.000000000 0.500000000
Diagonalizing the dynamical matrix
q = ( 0.500000000 0.000000000 0.000000000
)
**************************************************************************
omega( 1) = 1.719289 [THz] = 57.349695
[cm-1]
omega( 2) = 1.719289 [THz] = 57.349695
[cm-1]
omega( 3) = 2.518665 [THz] = 84.014176
[cm-1]
omega( 4) = 3.048277 [THz] = 101.680259
[cm-1]
omega( 5) = 3.437370 [THz] = 114.659100
[cm-1]
omega( 6) = 3.437370 [THz] = 114.659100
[cm-1]
omega( 7) = 4.435697 [THz] = 147.959901
[cm-1]
omega( 8) = 4.435697 [THz] = 147.959901
[cm-1]
omega( 9) = 9.721777 [THz] = 324.285722
[cm-1]
omega(10) = 19.953888 [THz] = 665.594483
[cm-1]
omega(11) = 20.912939 [THz] = 697.585200
[cm-1]
omega(12) = 20.912939 [THz] = 697.585200
[cm-1]
**************************************************************************
Convergence has been achieved
Number of q in the star = 12
List of q in the star:
1 0.250000000 0.250000000 0.000000000
2 -0.250000000 -0.250000000 0.000000000
3 -0.250000000 0.250000000 0.000000000
4 0.250000000 -0.250000000 0.000000000
5 0.000000000 -0.250000000 0.250000000
6 0.000000000 -0.250000000 -0.250000000
7 0.000000000 0.250000000 -0.250000000
8 0.000000000 0.250000000 0.250000000
9 -0.250000000 0.000000000 0.250000000
10 -0.250000000 0.000000000 -0.250000000
11 0.250000000 0.000000000 -0.250000000
12 0.250000000 0.000000000 0.250000000
Diagonalizing the dynamical matrix
q = ( 0.250000000 0.250000000 0.000000000
)
**************************************************************************
omega( 1) = 1.694087 [THz] = 56.509035
[cm-1]
omega( 2) = 2.422894 [THz] = 80.819587
[cm-1]
omega( 3) = 2.775360 [THz] = 92.576676
[cm-1]
omega( 4) = 2.793209 [THz] = 93.172038
[cm-1]
omega( 5) = 3.205310 [THz] = 106.918352
[cm-1]
omega( 6) = 3.687580 [THz] = 123.005251
[cm-1]
omega( 7) = 4.522735 [THz] = 150.863198
[cm-1]
omega( 8) = 6.581124 [THz] = 219.524142
[cm-1]
omega( 9) = 7.713332 [THz] = 257.290770
[cm-1]
omega(10) = 20.460174 [THz] = 682.482471
[cm-1]
omega(11) = 20.598516 [THz] = 687.097091
[cm-1]
omega(12) = 20.925678 [THz] = 698.010110
[cm-1]
**************************************************************************
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