[Wien] Query regarding case.mommat2 file
VIVEK PANDEY
vivek6422763 at gmail.com
Sat Aug 10 23:01:28 CEST 2024
Dear Wien2K community,
I am currently using the latest version of the
WIEN2k package (*Version: WIEN2k_23.2*). I am calculating the *momentum
matrix elements* using the OPTIC module as implemented in the WIEN2k
package. From userguide I found that the momentum matrix elements will be
written in *case.mommat2* file.
I am performing SOC included calculations on TaAs
using the *PBESol* as an exchange correlation functional. My *TaAs.inop*
file looks like:
99999 1 number of k-points, first k-point
-0.5 0.5 9999 Emin, Emax for matrix elements, NBvalMAX
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
ON ON/OFF writes MME to unit 4
1
I have observed that *once the scf converged ground state is obtained*,
there is *no change in the momentum matrix elements values *(in
TaAs.mommat2 file) *if we repeat the calculations* of TaAs.mommat2
file. *However,
if I rerun the scf calculations again from starting and then obtain the
TaAs.mommat2 file, the data in the file gets changed (considerable changes
are observed).* Note: All the parameters during these two calculations are
kept the same. I am showing below the output file (TaAs.mommat2 file)
obtained during the two calculations.
*First calculation:*
Complex momentum matrix elements: (Re_x,Im_x),(Re_y,Im_y),(Re_z,Im_z)
KP: 1 NEMIN NEMAX : 65 70 dE: -0.5 0.5 K: 1
65 65 -6.791572E-14 4.326127E-16 -1.908323E-12 -6.827043E-12
-1.230687E-12 4.691060E-07 0.00000000
65 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00000000
65 67 -1.122490E-04 1.272331E-04 7.983179E-05 -3.217857E-05
4.305635E-11 -9.848311E-12 0.17874679
65 68 1.660215E-03 5.409568E-04 5.499541E-04 -1.663694E-03
2.075423E-12 3.826721E-12 0.17874679
65 69 3.936429E-04 1.240500E-03 1.266557E-03 -3.814258E-04
3.255843E-13 4.740868E-12 0.51386663
65 70 -1.237442E-04 -3.543114E-04 -2.453771E-04 1.574218E-04
4.178337E-12 6.320158E-12 0.51386663
66 66 -6.791572E-14 4.326127E-16 -1.908323E-12 -6.827043E-12
-1.230687E-12 4.691060E-07 0.00000000
66 67 1.660215E-03 5.409568E-04 5.499541E-04 -1.663694E-03
2.075423E-12 3.826721E-12 0.17874679
66 68 -1.122490E-04 1.272331E-04 7.983179E-05 -3.217857E-05
4.305635E-11 -9.848311E-12 0.17874679
66 69 -1.237442E-04 -3.543114E-04 -2.453771E-04 1.574218E-04
4.178337E-12 6.320158E-12 0.51386663
66 70 3.936429E-04 1.240500E-03 1.266557E-03 -3.814258E-04
3.255843E-13 4.740868E-12 0.51386663
67 67 -3.062120E-11 -1.361805E-15 -1.900231E-11 -1.083939E-11
-1.835530E-10 -1.298187E-05 0.00000000
67 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00000000
67 69 8.836885E-03 -5.639363E-03 5.375814E-03 8.636869E-03
4.880596E-02 1.287101E-01 0.33511984
67 70 -1.671701E-03 1.109599E-03 -2.253235E-03 -2.312311E-03
1.325112E-01 4.650952E-01 0.33511984
68 68 -3.062120E-11 -1.361805E-15 -1.900231E-11 -1.083939E-11
-1.835530E-10 -1.298187E-05 0.00000000
68 69 -1.671701E-03 1.109599E-03 -2.253235E-03 -2.312311E-03
1.325112E-01 4.650952E-01 0.33511984
68 70 8.836885E-03 -5.639363E-03 5.375814E-03 8.636869E-03
4.880596E-02 1.287101E-01 0.33511984
69 69 -7.367419E-12 1.678033E-15 -1.891869E-11 1.300217E-12
-4.739680E-11 1.787176E-05 0.00000000
69 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00000000
70 70 -7.367419E-12 1.678033E-15 -1.891869E-11 1.300217E-12
-4.739680E-11 1.787176E-05 0.00000000
KP: 2 NEMIN NEMAX : 65 72 dE: -0.5 0.5 K: 2
65 65 9.561577E-02 6.302006E-07 9.561578E-02 -6.302075E-07
-3.861626E-10 7.639556E-07 0.00000000
65 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00030716
65 67 -1.500039E-03 1.544209E-03 -1.500158E-03 -1.544114E-03
4.595806E-09 5.467578E-04 0.16416515
65 68 -1.734816E-03 -2.038025E-03 -1.734780E-03 2.038026E-03
2.598629E-08 1.625489E-04 0.17013061
*Second calculation:*
Complex momentum matrix elements: (Re_x,Im_x),(Re_y,Im_y),(Re_z,Im_z)
KP: 1 NEMIN NEMAX : 65 70 dE: -0.5 0.5 K: 1
65 65 -7.845272E-12 5.460652E-17 6.845644E-13 -6.827471E-12
-3.414512E-12 4.691060E-07 0.00000000
65 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00000000
65 67 -3.691215E-04 1.629442E-03 1.510884E-03 3.903687E-04
-2.048646E-11 -2.391975E-12 0.17874679
65 68 -1.935785E-04 -5.696257E-04 8.347352E-04 -1.460673E-04
3.717129E-11 -1.078993E-11 0.17874679
65 69 1.272132E-04 -1.157650E-03 -4.132527E-04 -3.733865E-04
-1.266540E-12 4.856729E-13 0.51386663
65 70 3.871718E-04 -4.810268E-04 -1.183538E-03 -1.633025E-04
1.166324E-12 -1.468572E-12 0.51386663
66 66 -7.845272E-12 5.460652E-17 6.845644E-13 -6.827471E-12
-3.414512E-12 4.691060E-07 0.00000000
66 67 -1.935785E-04 -5.696257E-04 8.347352E-04 -1.460673E-04
3.717129E-11 -1.078993E-11 0.17874679
66 68 -3.691215E-04 1.629442E-03 1.510884E-03 3.903687E-04
-2.048646E-11 -2.391975E-12 0.17874679
66 69 3.871718E-04 -4.810268E-04 -1.183538E-03 -1.633025E-04
1.166324E-12 -1.468572E-12 0.51386663
66 70 1.272132E-04 -1.157650E-03 -4.132527E-04 -3.733865E-04
-1.266540E-12 4.856729E-13 0.51386663
67 67 -6.209961E-11 -5.437752E-15 7.061251E-11 -1.084517E-11
-1.171486E-10 -1.298187E-05 0.00000000
67 68 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00000000
67 69 -5.944409E-03 -1.682884E-03 -1.372490E-03 6.934560E-03
-3.516587E-01 -1.020410E-01 0.33511984
67 70 6.567929E-03 1.343172E-03 1.661758E-03 -5.511497E-03
-3.165542E-01 -1.362602E-01 0.33511984
68 68 -6.209961E-11 -5.437752E-15 7.061251E-11 -1.084517E-11
-1.171486E-10 -1.298187E-05 0.00000000
68 69 6.567929E-03 1.343172E-03 1.661758E-03 -5.511497E-03
-3.165542E-01 -1.362602E-01 0.33511984
68 70 -5.944409E-03 -1.682884E-03 -1.372490E-03 6.934560E-03
-3.516587E-01 -1.020410E-01 0.33511984
69 69 2.024387E-11 5.052165E-15 2.031190E-11 1.307417E-12
-2.125244E-11 1.787176E-05 0.00000000
69 70 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00000000
70 70 2.024387E-11 5.052165E-15 2.031190E-11 1.307417E-12
-2.125244E-11 1.787176E-05 0.00000000
KP: 2 NEMIN NEMAX : 65 72 dE: -0.5 0.5 K: 2
65 65 9.561577E-02 6.302003E-07 9.561577E-02 -6.302073E-07
-4.163895E-10 7.639556E-07 0.00000000
65 66 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
0.000000E+00 0.000000E+00 0.00030716
65 67 1.500038E-03 -1.544209E-03 1.500158E-03 1.544114E-03
-5.230746E-09 -5.467574E-04 0.16416515
65 68 -1.734810E-03 -2.038025E-03 -1.734786E-03 2.038025E-03
2.622505E-08 1.625494E-04 0.17013061
I am observing that almost all the values are getting changed. So, if I am
using these values to calculate some transport, I am getting different
result each time (*I have verified it*). Please guide me regarding what is
going on here. *Also, how can I get the correct values of momentum matrix
so that I can get reliable results upon using them in some other
calculation.*
*Thanks and Regards*
*Yours Sincerely*
Vivek Pandey
Research Scholar
Indian Institute of Technology, Mandi
Himachal Pradesh, India
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