[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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