[Pw_forum] error and negative frequencies in phonons of Fe-doped graphene
David Foster
davidfoster751 at yahoo.com
Mon Aug 3 03:43:21 CEST 2015
Dear Users,
I used experimental cif of graphene to vc-relax it, and then created 2*2 supercell of it, and doped
one Fe atom in it. Then, again vc-relaxed the cell. In both above calculations, I used cell_dofree='2Dxy'
and 1 1 0 in atomic positions for their force component.
After it, I used scf with low convergence threshold for scf. These are my vc-relax and scf inputs:
=======
&CONTROL
title = 'graph22'
calculation = 'vc-relax'
restart_mode = 'from_scratch'
outdir = './graph22_relax'
pseudo_dir = './'
prefix = 'graph22'
disk_io = 'default'
verbosity = 'default'
etot_conv_thr=1.0D-5
forc_conv_thr=1.0D-3
nstep=1000
tstress=.true.
tprnfor=.true.
/
&SYSTEM
ibrav = 4
nat = 8
celldm(1)=9.297447783
celldm(3)=2.151128
ntyp = 2
ecutwfc = 75
ecutrho = 800
starting_magnetization(1)=0.0
starting_magnetization(2)=1.0
nspin=2
! noncolin=.true.
occupations='smearing'
degauss=0.01
smearing='mv'
nbnd=60
! nr1=150,nr2=150,nr3=300
! nosym=.true.
/
&ELECTRONS
electron_maxstep = 1000
conv_thr = 1.0D-6
mixing_mode = 'plain'
mixing_beta = 0.5
mixing_ndim = 15
diagonalization = 'david'
/
&IONS
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
cell_dofree='2Dxy'
/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF
Fe 55.845 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
C 0.0000000000000000 0.0000000000000000 0.0850000000000000 1 1 0
C 0.1666666666666666 0.3333333333333329 0.0850000000000000 1 1 0
C 0.5000000000000000 -0.0000000000000001 0.0850000000000000 1 1 0
C 0.6666666666666666 0.3333333333333328 0.0850000000000000 1 1 0
C 0.0000000000000000 0.5000000000000000 0.0850000000000000 1 1 0
C 0.1666666666666666 0.8333333333333328 0.0850000000000000 1 1 0
C 0.6666666666666666 0.8333333333333328 0.0850000000000000 1 1 0
Fe 0.5000000000000000 0.5000000000000000 0.0850000000000000 1 1 0
K_POINTS automatic
6 6 1 0 0 0
=======================================
&CONTROL
title = 'graph22'
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = './graph22_scf'
pseudo_dir = './'
prefix = 'graph22'
disk_io = 'default'
verbosity = 'default'
! etot_conv_thr=1.0D-8
! forc_conv_thr=1.0D-4
! nstep=1000
tstress=.true.
tprnfor=.true.
/
&SYSTEM
ibrav = 4
nat = 8
celldm(1)=9.297451864
celldm(3)=2.15113
ntyp = 2
! ecutwfc = 75
! ecutrho = 800
ecutwfc = 40
ecutrho = 400
starting_magnetization(1)=0.0
starting_magnetization(2)=1.0
nspin=2
! noncolin=.true.
occupations='smearing'
degauss=0.01
smearing='mv'
nbnd=80
! nr1=150,nr2=150,nr3=300
! nosym=.true.
/
&ELECTRONS
electron_maxstep = 1000
conv_thr = 1.0D-12
mixing_mode = 'plain'
mixing_beta = 0.3
mixing_ndim = 4
diagonalization = 'david'
/
! &IONS
! ion_dynamics = 'bfgs'
!/
! &CELL
! cell_dynamics = 'bfgs'
! cell_dofree='2Dxy'
!/
ATOMIC_SPECIES
C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF
Fe 55.845 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
C 0.003122 0.996880 0.085000 1 1 0
C 0.493758 0.996881 0.085000 1 1 0
C 0.003123 0.506248 0.085000 1 1 0
C 0.123778 0.311888 0.085000 1 1 0
C 0.688111 0.311891 0.085000 1 1 0
C 0.166668 0.833334 0.085000 1 1 0
C 0.688110 0.876215 0.085000 1 1 0
Fe 0.499998 0.499997 0.085000 1 1 0
K_POINTS automatic
10 10 1 0 0 0
=================================
Now, I got following error and also negative frequencies in my phonon calculations. These are my ph.x input and outputs:
=====================
frequency calculation for supercell of graphen(2*2) + one embeded Fe
&INPUTPH
outdir = './graph22_scf' ,
prefix = 'graph22' ,
fildyn = './matdyn' ,
fildrho = ' ' ,
fildvscf = ' ' ,
ldisp = .true.,
nogg = .true.,
ldiag = .false.,
epsil = .false.,
electron_phonon = 'simple' ,
lrpa = .false. ,
lnoloc = .false. ,
fpol = .false. ,
zeu = .true.,
zue = .false.,
search_sym = .true. ,
dvscf_star%open = .true. ,
dvscf_star%dir = './rotated_dvscf' ,
dvscf_star%ext = 'dvscf' ,
dvscf_star%basis = 'cartesian',
dvscf_star%pat = .true. ,
drho_star%open = .true. ,
drho_star%dir = './rotated_drho' ,
drho_star%ext = 'drho' ,
drho_star%basis = 'modes',
drho_star%pat = .true. ,
recover = .false. ,
low_directory_check = .false. ,
only_init = .false. ,
qplot = .false. ,
q2d = .false. ,
q_in_band_form = .false. ,
lqdir = .true. ,
modenum = 0 ,
start_q = 1 ,
amass(1) = 12.0107,
amass(2) = 55.845,
verbosity = 'low' ,
max_seconds = 687399551400673280,
niter_ph = 100,
tr2_ph = 1e-12 ,
alpha_mix(1) = 0.4 ,
nmix_ph = 4,
nk1 = 6 ,
nk2 = 6 ,
nk3 = 1 ,
k1 = 0 ,
k2 = 0 ,
k3 = 0 ,
nq1 = 6 ,
nq2 = 6 ,
nq3 = 1 ,
/
=====================
Program PHONON v.5.2.0 starts on 3Aug2015 at 4:32: 0
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 12 processors
R & G space division: proc/nbgrp/npool/nimage = 12
Reading data from directory:
./graph22_scf/graph22.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PBE ( 1 4 3 4 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 198 79 22 16868 4257 640
Max 199 80 23 16879 4276 647
Sum 2383 955 265 202489 51195 7711
Generating pointlists ...
new r_m : 0.1136 (alat units) 1.0558 (a.u.) for type 1
new r_m : 0.1344 (alat units) 1.2496 (a.u.) for type 2
Check: negative/imaginary core charge= -0.000003 0.000000
negative rho (up, down): 2.467E-04 1.898E-04
Dynamical matrices for ( 6, 6, 1) uniform grid of q-points
( 20q-points):
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
2 0.000000000 0.192450090 0.000000000
3 0.000000000 0.384900179 0.000000000
4 0.000000000 -0.577350269 0.000000000
5 0.166666667 0.096225045 0.000000000
6 0.166666667 0.288675135 0.000000000
7 0.166666667 0.481125224 0.000000000
8 0.166666667 -0.481125224 0.000000000
9 0.166666667 -0.288675135 0.000000000
10 0.166666667 -0.096225045 0.000000000
11 0.333333333 0.192450090 0.000000000
12 0.333333333 0.384900179 0.000000000
13 0.333333333 0.577350269 0.000000000
14 0.333333333 -0.384900179 0.000000000
15 0.333333333 -0.192450090 0.000000000
16 0.333333333 0.000000000 0.000000000
17 -0.500000000 -0.288675135 0.000000000
18 -0.500000000 -0.096225045 0.000000000
19 -0.500000000 0.096225045 0.000000000
20 -0.500000000 -0.866025404 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 198 79 22 16868 4255 650
Max 199 80 23 16879 4274 656
Sum 2383 955 271 202489 51195 7825
Generating pointlists ...
bravais-lattice index = 4
lattice parameter (alat) = 9.2975 a.u.
unit-cell volume = 1497.2320 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 2
number of electrons = 44.00
number of Kohn-Sham states= 80
kinetic-energy cutoff = 40.0000 Ry
charge density cutoff = 400.0000 Ry
Exchange-correlation = PBE ( 1 4 3 4 0 0)
celldm(1)= 9.297452 celldm(2)= 0.000000 celldm(3)= 2.151130
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.151130 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 0.000000 0.464872 )
PseudoPot. # 1 for C read from file:
./C.pbe-n-rrkjus_psl.1.0.0.UPF
MD5 check sum: d965a6b284613baf0982652bb1fc1f03
Pseudo is Ultrasoft + core correction, Zval = 4.0
Generated using "atomic" code by A. Dal Corso v.5.1.1
Using radial grid of 1073 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Fe read from file:
./Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 12c5fd6419f2a80ca8ce5aff3429efb6
Pseudo is Ultrasoft + core correction, Zval = 16.0
Generated using "atomic" code by A. Dal Corso v.5.1.1
Using radial grid of 1191 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
C 4.00 12.01070 C( 1.00)
Fe 16.00 55.84500 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
C 0.000
Fe 1.000
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( -0.4953180 0.8633234 0.1828461 )
2 C tau( 2) = ( -0.0046825 0.8633243 0.1828461 )
3 C tau( 3) = ( -0.2500010 0.4384236 0.1828461 )
4 C tau( 4) = ( -0.0321660 0.2701029 0.1828461 )
5 C tau( 5) = ( 0.5321655 0.2701055 0.1828461 )
6 C tau( 6) = ( -0.2499990 0.7216884 0.1828461 )
7 C tau( 7) = ( 0.2500025 0.7588244 0.1828461 )
8 Fe tau( 8) = ( 0.2499995 0.4330101 0.1828461 )
number of k points= 40 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 2) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
k( 3) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
k( 4) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 5) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 6) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 7) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 8) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
k( 9) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
k( 10) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
k( 11) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 12) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0277778
k( 13) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k( 14) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 15) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
k( 16) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 17) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
k( 18) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
k( 19) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
k( 20) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778
k( 22) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
k( 23) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
k( 24) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
k( 25) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 26) = ( 0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 27) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0555556
k( 28) = ( -0.1666667 -0.0962250 0.0000000), wk = 0.0555556
k( 29) = ( -0.1666667 0.0962250 0.0000000), wk = 0.0555556
k( 30) = ( -0.3333333 -0.1924501 0.0000000), wk = 0.0555556
k( 31) = ( -0.3333333 0.1924501 0.0000000), wk = 0.0555556
k( 32) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0277778
k( 33) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.0277778
k( 34) = ( -0.1666667 0.2886751 0.0000000), wk = 0.0555556
k( 35) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556
k( 36) = ( -0.1666667 0.4811252 0.0000000), wk = 0.0555556
k( 37) = ( -0.3333333 -0.3849002 0.0000000), wk = 0.0555556
k( 38) = ( -0.3333333 0.3849002 0.0000000), wk = 0.0555556
k( 39) = ( 0.5000000 0.0962250 0.0000000), wk = 0.0555556
k( 40) = ( 0.5000000 -0.0962250 0.0000000), wk = 0.0555556
Dense grid: 202489 G-vectors FFT dimensions: ( 60, 60, 128)
Smooth grid: 51195 G-vectors FFT dimensions: ( 40, 40, 81)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.67 Mb ( 548, 80)
NL pseudopotentials 0.62 Mb ( 548, 74)
Each V/rho on FFT grid 1.21 Mb ( 39600, 2)
Each G-vector array 0.13 Mb ( 16870)
G-vector shells 0.05 Mb ( 5918)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.68 Mb ( 548, 320)
Each subspace H/S matrix 1.56 Mb ( 320, 320)
Each <psi_i|beta_j> matrix 0.09 Mb ( 74, 80)
Check: negative/imaginary core charge= -0.000003 0.000000
The potential is recalculated from file :
./graph22_scf/_ph0/graph22.save/charge-density.dat
negative rho (up, down): 2.467E-04 1.898E-04
Starting wfc are 38 atomic + 42 random wfc
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 2.27E-11, avg # of iterations = 29.3
total cpu time spent up to now is 84.2 secs
....
....
....
Representation # 24 mode # 24
Self-consistent Calculation
Pert. # 1: Fermi energy shift (Ry) = -2.5937E-04 0.0000E+00
iter # 1 total cpu time : 3279.3 secs av.it.: 9.8
thresh= 1.000E-02 alpha_mix = 0.400 |ddv_scf|^2 = 9.047E-06
Pert. # 1: Fermi energy shift (Ry) = 9.3862E-04 0.0000E+00
iter # 2 total cpu time : 3290.9 secs av.it.: 15.3
thresh= 3.008E-04 alpha_mix = 0.400 |ddv_scf|^2 = 1.577E-06
Pert. # 1: Fermi energy shift (Ry) = -2.5744E-03 0.0000E+00
iter # 3 total cpu time : 3302.7 secs av.it.: 15.1
thresh= 1.256E-04 alpha_mix = 0.400 |ddv_scf|^2 = 6.780E-08
Pert. # 1: Fermi energy shift (Ry) = 2.0944E-02 0.0000E+00
iter # 4 total cpu time : 3316.1 secs av.it.: 18.6
thresh= 2.604E-05 alpha_mix = 0.400 |ddv_scf|^2 = 3.052E-09
Pert. # 1: Fermi energy shift (Ry) = -7.4069E-02 0.0000E+00
iter # 5 total cpu time : 3331.7 secs av.it.: 20.1
thresh= 5.524E-06 alpha_mix = 0.400 |ddv_scf|^2 = 1.420E-08
Pert. # 1: Fermi energy shift (Ry) = 4.8416E-03 0.0000E+00
iter # 6 total cpu time : 3347.3 secs av.it.: 18.4
thresh= 1.192E-05 alpha_mix = 0.400 |ddv_scf|^2 = 8.169E-10
Pert. # 1: Fermi energy shift (Ry) = 1.9060E-03 0.0000E+00
iter # 7 total cpu time : 3361.9 secs av.it.: 17.2
thresh= 2.858E-06 alpha_mix = 0.400 |ddv_scf|^2 = 3.884E-10
Pert. # 1: Fermi energy shift (Ry) = 1.3269E-04 0.0000E+00
iter # 8 total cpu time : 3377.0 secs av.it.: 17.8
thresh= 1.971E-06 alpha_mix = 0.400 |ddv_scf|^2 = 2.628E-11
Pert. # 1: Fermi energy shift (Ry) = 3.7413E-05 0.0000E+00
iter # 9 total cpu time : 3391.0 secs av.it.: 15.4
thresh= 5.127E-07 alpha_mix = 0.400 |ddv_scf|^2 = 2.552E-11
Pert. # 1: Fermi energy shift (Ry) = -7.9356E-06 0.0000E+00
iter # 10 total cpu time : 3403.0 secs av.it.: 13.6
thresh= 5.052E-07 alpha_mix = 0.400 |ddv_scf|^2 = 2.512E-11
Pert. # 1: Fermi energy shift (Ry) = 2.2691E-03 0.0000E+00
iter # 11 total cpu time : 3419.2 secs av.it.: 20.1
thresh= 5.012E-07 alpha_mix = 0.400 |ddv_scf|^2 = 3.063E-11
Pert. # 1: Fermi energy shift (Ry) = -8.7707E-04 0.0000E+00
iter # 12 total cpu time : 3435.7 secs av.it.: 20.5
thresh= 5.535E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.088E-11
Pert. # 1: Fermi energy shift (Ry) = -2.4034E-04 0.0000E+00
iter # 13 total cpu time : 3452.3 secs av.it.: 20.4
thresh= 3.299E-07 alpha_mix = 0.400 |ddv_scf|^2 = 3.276E-12
Pert. # 1: Fermi energy shift (Ry) = 3.3786E-04 0.0000E+00
iter # 14 total cpu time : 3469.0 secs av.it.: 21.1
thresh= 1.810E-07 alpha_mix = 0.400 |ddv_scf|^2 = 1.127E-12
Pert. # 1: Fermi energy shift (Ry) = -1.3183E-04 0.0000E+00
iter # 15 total cpu time : 3485.9 secs av.it.: 21.1
thresh= 1.062E-07 alpha_mix = 0.400 |ddv_scf|^2 = 7.224E-14
End of self-consistent calculation
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 )
**************************************************************************
freq ( 1) = -14.766932 [THz] = -492.571837 [cm-1]
freq ( 2) = -8.901450 [THz] = -296.920406 [cm-1]
freq ( 3) = -8.900440 [THz] = -296.886721 [cm-1]
freq ( 4) = 2.463185 [THz] = 82.162992 [cm-1]
freq ( 5) = 2.878024 [THz] = 96.000554 [cm-1]
freq ( 6) = 3.578274 [THz] = 119.358359 [cm-1]
freq ( 7) = 6.657096 [THz] = 222.056831 [cm-1]
freq ( 8) = 8.861945 [THz] = 295.602662 [cm-1]
freq ( 9) = 10.177807 [THz] = 339.495083 [cm-1]
freq ( 10) = 10.178001 [THz] = 339.501564 [cm-1]
freq ( 11) = 11.282342 [THz] = 376.338414 [cm-1]
freq ( 12) = 11.282759 [THz] = 376.352331 [cm-1]
freq ( 13) = 18.036985 [THz] = 601.649055 [cm-1]
freq ( 14) = 31.792698 [THz] = 1060.490260 [cm-1]
freq ( 15) = 31.882798 [THz] = 1063.495653 [cm-1]
freq ( 16) = 38.215141 [THz] = 1274.719877 [cm-1]
freq ( 17) = 41.015461 [THz] = 1368.128528 [cm-1]
freq ( 18) = 41.045815 [THz] = 1369.141004 [cm-1]
freq ( 19) = 43.893481 [THz] = 1464.128926 [cm-1]
freq ( 20) = 43.930930 [THz] = 1465.378086 [cm-1]
freq ( 21) = 44.224103 [THz] = 1475.157292 [cm-1]
freq ( 22) = 47.663674 [THz] = 1589.889024 [cm-1]
freq ( 23) = 50.887483 [THz] = 1697.423735 [cm-1]
freq ( 24) = 50.928418 [THz] = 1698.789164 [cm-1]
**************************************************************************
Mode symmetry, C_1 (1) point group:
freq ( 1 - 1) = -492.6 [cm-1] --> A I+R
freq ( 2 - 2) = -296.9 [cm-1] --> A I+R
freq ( 3 - 3) = -296.9 [cm-1] --> A I+R
freq ( 4 - 4) = 82.2 [cm-1] --> A I+R
freq ( 5 - 5) = 96.0 [cm-1] --> A I+R
freq ( 6 - 6) = 119.4 [cm-1] --> A I+R
freq ( 7 - 7) = 222.1 [cm-1] --> A I+R
freq ( 8 - 8) = 295.6 [cm-1] --> A I+R
freq ( 9 - 9) = 339.5 [cm-1] --> A I+R
freq ( 10 - 10) = 339.5 [cm-1] --> A I+R
freq ( 11 - 11) = 376.3 [cm-1] --> A I+R
freq ( 12 - 12) = 376.4 [cm-1] --> A I+R
freq ( 13 - 13) = 601.6 [cm-1] --> A I+R
freq ( 14 - 14) = 1060.5 [cm-1] --> A I+R
freq ( 15 - 15) = 1063.5 [cm-1] --> A I+R
freq ( 16 - 16) = 1274.7 [cm-1] --> A I+R
freq ( 17 - 17) = 1368.1 [cm-1] --> A I+R
freq ( 18 - 18) = 1369.1 [cm-1] --> A I+R
freq ( 19 - 19) = 1464.1 [cm-1] --> A I+R
freq ( 20 - 20) = 1465.4 [cm-1] --> A I+R
freq ( 21 - 21) = 1475.2 [cm-1] --> A I+R
freq ( 22 - 22) = 1589.9 [cm-1] --> A I+R
freq ( 23 - 23) = 1697.4 [cm-1] --> A I+R
freq ( 24 - 24) = 1698.8 [cm-1] --> A I+R
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine write_dfile_star (1):
this subroutine produces random garbage without symmetry!
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Error in routine write_dfile_star (1):
this subroutine produces random garbage without symmetry!
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stopping ...
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Any help?
Regards
David Foster
Ph.D. Student of Chemistry
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