[QE-users] problem in Raman tensor calculation
Ankita Singh Res. Scholar
ankitasingh.rs.mst18 at itbhu.ac.in
Sun Aug 30 11:19:05 CEST 2020
i have run the calculation for Raman tensor and have obtained the output
file as given below. But raman tensor given in this output file is not the
same as we see in papers. so how to extract raman tensor for raman active
modes from this output file.
Program PHONON v.6.4.1 starts on 30Aug2020 at 6: 8:38
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 & OpenMP), running on 40 processor cores
Number of MPI processes: 40
Threads/MPI process: 1
MPI processes distributed on 2 nodes
R & G space division: proc/nbgrp/npool/nimage = 40
Reading data from directory:
./MoS2.save/
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PW ( 1 4 0 0 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 16 16 4 3658 3658 560
Max 17 17 5 3735 3735 625
Sum 673 673 199 148251 148251 24293
1 / 1 q-points for this run, from 1 to 1:
N xq(1) xq(2) xq(3)
1 0.000000000 0.000000000 0.000000000
Calculation of q = 0.0000000 0.0000000 0.0000000
Restart after Phonon calculation
phonons of MoS2 at Gamma
bravais-lattice index = 4
lattice parameter (alat) = 5.9337 a.u.
unit-cell volume = 1874.4360 (a.u.)^3
number of atoms/cell = 3
number of atomic types = 2
kinetic-energy cut-off = 70.0000 Ry
charge density cut-off = 280.0000 Ry
convergence threshold = 1.0E-12
beta = 0.7000
number of iterations used = 4
Exchange-correlation = PW ( 1 4 0 0 0 0)
celldm(1)= 5.93374 celldm(2)= 0.00000 celldm(3)= 10.35987
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 10.3599 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.0000 0.5774 0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 0.0000 0.0965 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (alat units)
1 Mo 95.9500 tau( 1) = ( -0.00005 0.57738 4.18232
)
2 S 32.0600 tau( 2) = ( 0.50005 0.28865 4.68113
)
3 S 32.0600 tau( 3) = ( 0.50005 0.28865 3.68351
)
Computing dynamical matrix for
q = ( 0.0000000 0.0000000 0.0000000 )
3 Sym.Ops. (with q -> -q+G )
G cutoff = 249.7212 ( 3660 G-vectors) FFT grid: ( 32, 32,360)
number of k points= 14
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.2165064 -0.0482631), wk = 0.0833333
k( 2) = ( 0.1250000 0.5051815 -0.0482631), wk = 0.1666667
k( 3) = ( 0.1250000 -0.3608439 -0.0482631), wk = 0.1666667
k( 4) = ( 0.1250000 -0.0721688 -0.0482631), wk = 0.0833333
k( 5) = ( 0.3750000 0.6495191 -0.0482631), wk = 0.0833333
k( 6) = ( 0.3750000 -0.2165064 -0.0482631), wk = 0.0833333
k( 7) = ( -0.1250000 0.2165064 0.0482631), wk = 0.1666667
k( 8) = ( -0.1250000 0.5051815 0.0482631), wk = 0.1666667
k( 9) = ( -0.3750000 0.3608439 -0.0482631), wk = 0.1666667
k( 10) = ( -0.1250000 -0.3608439 0.0482631), wk = 0.1666667
k( 11) = ( 0.3750000 -0.0721688 -0.0482631), wk = 0.1666667
k( 12) = ( -0.1250000 -0.0721688 0.0482631), wk = 0.1666667
k( 13) = ( -0.3750000 0.6495191 0.0482631), wk = 0.1666667
k( 14) = ( -0.3750000 -0.2165064 0.0482631), wk = 0.1666667
PseudoPot. # 1 for Mo read from file:
/home/ankitasingh.rs.mst18.iitbhu/Tensor/Mo.upf
MD5 check sum: 757ed1ca8eaf384e7a6ffdf32476f2ff
Pseudo is Norm-conserving + core correction, Zval = 14.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1602 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
PseudoPot. # 2 for S read from file:
/home/ankitasingh.rs.mst18.iitbhu/Tensor/S.upf
MD5 check sum: cb156da9049275a86b4f507c9016d0ed
Pseudo is Norm-conserving + core correction, Zval = 6.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1132 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Mode symmetry, C_s (m) point group:
Electric field:
Dielectric constant
Born effective charges in two ways
Raman tensor
Electro-optic tensor
Atomic displacements:
There are 9 irreducible representations
Representation 1 1 modes -A' Done
Representation 2 1 modes -A' Done
Representation 3 1 modes -A' Done
Representation 4 1 modes -A' Done
Representation 5 1 modes -A' Done
Representation 6 1 modes -A' Done
Representation 7 1 modes -A'' Done
Representation 8 1 modes -A'' Done
Representation 9 1 modes -A'' Done
PHONON : 1.89s CPU 6.28s WALL
Dielectric constant in cartesian axis
( 3.790423733 0.000809259 -0.000223671 )
( 0.000809259 3.791358185 0.000129136 )
( -0.000223671 0.000129136 1.188378071 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Mo
Ex ( -1.21765 0.00046 0.00111 )
Ey ( 0.00046 -1.21712 -0.00064 )
Ez ( -0.00000 0.00000 -0.08891 )
atom 2 S
Ex ( 0.48972 -0.00025 -0.00004 )
Ey ( -0.00025 0.48943 0.00002 )
Ez ( 0.00001 -0.00001 0.04238 )
atom 3 S
Ex ( 0.50559 -0.00025 0.00051 )
Ey ( -0.00025 0.50530 -0.00030 )
Ez ( -0.00001 0.00001 0.05387 )
Electro-optic tensor is defined as
the derivative of the dielectric tensor
with respect to one electric field
units are Rydberg a.u.
to obtain the static chi^2 multiply by 1/2
to convert to pm/Volt multiply per 2.7502
Electro-optic tensor in cartesian axis:
( -4.417946244 -7.617122054 1.871368586 )
( -7.617122054 -1.472648748 3.040246832 )
( 1.871368586 3.040246832 -0.037270747 )
( -7.617122054 -1.472648748 3.040246832 )
( -1.472648748 11.018058658 5.381943240 )
( 3.040246832 5.381943240 0.021518276 )
( 1.871368586 3.040246832 -0.037270747 )
( 3.040246832 5.381943240 0.021518276 )
( -0.037270747 0.021518276 0.016833272 )
Raman tensor (A^2)
atom # 1 pol. 1
-0.329668500707E+00 -0.142014670420E+02 0.257292263558E-01
-0.142014670420E+02 -0.341151793663E+00 0.700276792529E-01
0.257292263558E-01 0.700276792529E-01 -0.569106019847E-03
atom # 1 pol. 2
-0.140011880210E+02 0.574164647847E-02 0.700276792529E-01
0.574164647847E-02 0.143884862985E+02 0.106590225291E+00
0.700276792529E-01 0.106590225291E+00 0.328573513756E-03
atom # 1 pol. 3
-0.460515743770E+00 -0.101466465886E+01 -0.222065709668E-02
-0.101466465886E+01 -0.163214957163E+01 0.128209697255E-02
-0.222065709668E-02 0.128209697255E-02 0.130524522359E-01
atom # 2 pol. 1
0.140581302092E+01 0.707398985511E+01 0.930516667954E-01
0.707398985511E+01 0.139791465548E+01 -0.724986307385E-02
0.930516667954E-01 -0.724986307385E-02 0.774338492435E-02
atom # 2 pol. 2
0.626918351417E+01 0.394918272009E-02 -0.724986307385E-02
0.394918272009E-02 -0.788791644287E+01 0.846802460008E-01
-0.724986307385E-02 0.846802460008E-01 -0.447064537051E-02
atom # 2 pol. 3
0.121000444708E+02 0.567513288288E+00 0.715323559367E-02
0.567513288288E+00 0.127553523703E+02 -0.412992249558E-02
0.715323559367E-02 -0.412992249558E-02 0.120848475018E+01
atom # 3 pol. 1
-0.125370383234E+01 0.404592247444E+01 -0.152464706768E+00
0.404592247444E+01 -0.126543444413E+01 -0.375870307386E-01
-0.152464706768E+00 -0.375870307386E-01 0.787368048152E-05
atom # 3 pol. 2
0.477990772733E+01 0.586530589243E-02 -0.375870307386E-01
0.586530589243E-02 -0.332548256529E+01 -0.195866471398E+00
-0.375870307386E-01 -0.195866471398E+00 -0.454587154552E-05
atom # 3 pol. 3
-0.114151241036E+02 0.601448588700E+00 0.396186167582E-02
0.601448588700E+00 -0.107206310944E+02 -0.228738190503E-02
0.396186167582E-02 -0.228738190503E-02 -0.113597287830E+01
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
( 3.790423733 0.000809259 -0.000223671 )
( 0.000809259 3.791358185 0.000129136 )
( -0.000223671 0.000129136 1.188378071 )
Effective charges (d Force / dE) in cartesian axis
atom 1 Mo
Ex ( -1.21765 0.00046 0.00111 )
Ey ( 0.00046 -1.21712 -0.00064 )
Ez ( -0.00000 0.00000 -0.08891 )
atom 2 S
Ex ( 0.48972 -0.00025 -0.00004 )
Ey ( -0.00025 0.48943 0.00002 )
Ez ( 0.00001 -0.00001 0.04238 )
atom 3 S
Ex ( 0.50559 -0.00025 0.00051 )
Ey ( -0.00025 0.50530 -0.00030 )
Ez ( -0.00001 0.00001 0.05387 )
Effective charges (d P / du) in cartesian axis
atom 1 Mo
Px ( -1.21566 -0.00141 0.00008 )
Py ( -0.00141 -1.21728 -0.00005 )
Pz ( 0.00033 -0.00019 -0.09196 )
atom 2 S
Px ( 0.48710 -0.00525 -0.00018 )
Py ( -0.00525 0.48104 0.00010 )
Pz ( 0.00134 -0.00078 0.04350 )
atom 3 S
Px ( 0.50354 -0.00552 0.00021 )
Py ( -0.00552 0.49717 -0.00012 )
Pz ( 0.00168 -0.00097 0.05486 )
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -2.829149 [THz] = -94.370238 [cm-1]
freq ( 2) = 0.120485 [THz] = 4.018943 [cm-1]
freq ( 3) = 0.994796 [THz] = 33.182814 [cm-1]
freq ( 4) = 8.096315 [THz] = 270.064006 [cm-1]
freq ( 5) = 8.426042 [THz] = 281.062493 [cm-1]
freq ( 6) = 11.370676 [THz] = 379.284933 [cm-1]
freq ( 7) = 11.749743 [THz] = 391.929246 [cm-1]
freq ( 8) = 11.973769 [THz] = 399.401955 [cm-1]
freq ( 9) = 13.954583 [THz] = 465.474780 [cm-1]
**************************************************************************
Mode symmetry, C_s (m) point group:
freq ( 1 - 1) = -94.4 [cm-1] --> A'' I+R
freq ( 2 - 2) = 4.0 [cm-1] --> A' I+R
freq ( 3 - 3) = 33.2 [cm-1] --> A' I+R
freq ( 4 - 4) = 270.1 [cm-1] --> A'' I+R
freq ( 5 - 5) = 281.1 [cm-1] --> A' I+R
freq ( 6 - 6) = 379.3 [cm-1] --> A' I+R
freq ( 7 - 7) = 391.9 [cm-1] --> A'' I+R
freq ( 8 - 8) = 399.4 [cm-1] --> A' I+R
freq ( 9 - 9) = 465.5 [cm-1] --> A' I+R
PHONON : 1.91s CPU 6.71s WALL
INITIALIZATION:
phq_setup : 0.01s CPU 0.21s WALL ( 1 calls)
init_vloc : 0.01s CPU 0.02s WALL ( 1 calls)
init_us_1 : 0.01s CPU 0.04s WALL ( 1 calls)
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
RAMAN COEFFICIENTS, THIRD-ORDER CHI:
DYNAMICAL MATRIX:
phqscf : 0.00s CPU 0.02s WALL ( 1 calls)
dynmatrix : 0.01s CPU 0.18s WALL ( 1 calls)
phqscf : 0.00s CPU 0.02s WALL ( 1 calls)
phqscf : 0.00s CPU 0.02s WALL ( 1 calls)
General routines
fft : 0.00s CPU 0.22s WALL ( 5 calls)
davcio : 0.00s CPU 0.13s WALL ( 14 calls)
PHONON : 1.91s CPU 6.71s WALL
This run was terminated on: 6: 8:45 30Aug2020
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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