[Wien] Query regarding case.mommat2 file
Peter Blaha
peter.blaha at tuwien.ac.at
Tue Aug 13 09:38:11 CEST 2024
These complex matrix elements contain an arbitrary complex phase factor
(e^i phi) (like the eigenvectors from the diagonalization in lapw1).
So you "cannot look" at them and compare ....
However, every physical observable should not depend on the phase and
this phase should cancel out if you use them properly (due to the
complex conjugate).
It indicates to me that you do not use them properly.
Regards
Am 10.08.2024 um 23:01 schrieb VIVEK PANDEY:
> 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
--
-----------------------------------------------------------------------
Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
-------------------------------------------------------------------------
More information about the Wien
mailing list