[Wien] Momentum matrix elements between certain bands along a path
Yong Woo Kim
ywk1234 at gmail.com
Wed Nov 2 08:05:39 CET 2016
Dear Wien2k users,
Hello, I am running wien version 14.2 on linux compiled with gfortran.
My purpose is to calculate the momentum matrix elements between conduction
and valence bands near the band gap of corundum sapphire(Al2O3), along a
certain path in the Brillouin zone.
I followed the user guide and managed to get the .mommat2 output file as
below.
Complex momentum matrix elements: (Re_x,Im_x),(Re_y,Im_y),(Re_z,Im_z)
KP: 1 NEMIN NEMAX : 1 86 dE: -5.0 3.0 K: 1
1 1-0.747795E-14-0.139254E-17 0.676976E-14-0.162488E-19
0.307244E-03-0.374322E-10 0.00000000
1 2-0.991857E-15-0.163311E-16 0.318893E-14
0.454409E-18-0.183492E-10 0.244818E-16 0.00066966
1 3 0.287701E-03
0.469102E-14-0.889069E-03-0.145126E-13-0.111407E-13 0.903536E-17
0.00107594
1 4 0.889069E-03 0.145177E-13 0.287701E-03
0.468779E-14-0.198883E-13 0.637305E-17 0.00107594
1 5 0.321177E-03-0.182872E-13-0.154420E-03
0.881153E-14-0.212654E-13-0.337430E-17 0.00128497
1 6 0.154420E-03-0.880512E-14
0.321177E-03-0.182816E-13-0.291951E-14 0.168212E-16 0.00128497
1 7 0.197418E-13 0.702938E-18-0.568162E-14 0.196541E-17
0.180399E-02-0.178403E-12 0.00169434
1 8 0.766968E-15 0.193438E-16-0.103322E-15-0.281570E-17
0.597729E-12 0.730398E-16 0.00180764
1 9-0.728685E-05-0.291947E-12-0.527918E-04-0.211511E-11
0.662640E-14 0.112352E-17 0.00201514
1 10 0.527918E-04
0.211511E-11-0.728685E-05-0.291947E-12-0.296271E-13-0.250528E-16
0.00201514
1 11-0.230696E-05 0.157688E-13
0.825823E-05-0.566928E-13-0.165441E-15 0.721909E-17 0.00223895
1 12-0.825823E-05 0.566860E-13-0.230696E-05
0.157585E-13-0.134673E-14-0.539546E-17 0.00223895
1 13-0.663970E-13-0.167068E-16-0.355213E-13 0.105973E-16
0.433908E-11-0.913493E-16 3.13586263
1 14 0.824936E-13
0.110301E-16-0.119540E-12-0.155013E-16-0.109006E-01-0.115606E-10
3.31308955
1 15 0.155613E-01 0.135477E-12 0.154898E-01 0.134861E-12
0.580177E-13-0.787782E-17 3.33634936
1 16-0.154898E-01-0.134883E-12 0.155613E-01
0.135452E-12-0.273241E-13 0.229868E-17 3.33634936
1 17-0.315956E-02-0.967231E-11 0.336422E-02 0.102989E-10
0.254964E-12-0.288013E-16 3.35999076
1 18 0.336422E-02 0.102988E-10 0.315956E-02
0.967238E-11-0.151240E-13 0.160256E-16 3.35999076
1 19 0.997774E-12 0.147067E-16-0.150931E-12-0.752513E-17
0.112249E+00 0.155613E-12 4.02243103
1 20 0.634667E-12 0.299104E-16-0.576520E-12 0.691127E-17
0.169303E-02 0.148057E-10 4.09438741
1
21-0.144826E-01-0.322393E-11-0.197487E-02-0.439633E-12-0.317184E-13
0.669355E-17 4.12223235
1 22 0.197487E-02
0.439627E-12-0.144826E-01-0.322393E-11-0.949289E-14 0.739769E-18
4.12223235
1 23-0.421594E-14 0.137354E-16-0.924740E-14 0.215719E-17
0.180108E-10 0.765663E-16 4.20273152
1 24 0.654878E-02
0.264422E-10-0.466547E-03-0.188378E-11-0.114867E-12 0.304319E-16
4.21226525
1
25-0.466547E-03-0.188384E-11-0.654878E-02-0.264422E-10-0.108104E-12-0.224179E-16
4.21226525
1 26-0.165758E-12-0.879977E-17 0.142826E-13
0.659875E-17-0.132591E+00 0.241676E-11 4.28764518
1 27-0.835798E-13 0.351054E-17-0.885021E-13
0.162460E-16-0.257892E-11 0.133882E-15 4.31581897
1 28 0.496034E-02-0.204041E-12-0.348222E-01 0.143252E-11
0.351485E-12-0.581752E-17 4.42216057
1 29-0.348222E-01 0.143249E-11-0.496034E-02
0.204018E-12-0.388532E-12-0.446620E-16 4.42216057
1 30 0.695233E-01-0.730053E-12 0.431445E-01-0.453068E-12
0.183649E-12-0.638914E-17 4.44262738
1 31 0.431445E-01-0.453060E-12-0.695233E-01 0.730036E-12
0.314736E-13-0.247069E-16 4.44262738
1 32 0.367629E-01-0.142532E-11-0.231131E-01 0.896094E-12
0.190915E-12-0.899015E-17 4.49893133
1 33 0.231131E-01-0.896020E-12 0.367629E-01-0.142531E-11
0.873677E-13-0.114532E-16 4.49893133
1 34-0.373299E-14-0.294436E-16-0.812530E-14
0.234276E-17-0.568895E-12 0.367523E-16 4.53111291
1 35 0.249883E-03-0.357455E-12
0.188126E-03-0.269173E-12-0.356573E-13-0.244124E-16 4.53213365
1 36-0.188126E-03 0.269125E-12 0.249883E-03-0.357466E-12
0.171590E-12 0.794635E-17 4.53213365
1 37 0.992197E-13-0.251280E-16 0.536778E-13 0.234022E-16
0.479957E-11-0.303303E-15 4.99258996
1 38 0.492854E-12-0.134084E-16-0.468791E-12
0.690068E-17-0.280372E-01-0.213898E-10 5.19435490
1 39 0.130668E-12-0.306674E-16 0.149705E-12-0.168414E-17
0.101561E-11-0.235195E-15 5.30912481
1 40 0.426193E-02 0.174166E-11 0.113420E-01
0.463495E-11-0.336523E-13-0.518821E-17 5.37057385
1 41 0.113420E-01 0.463485E-11-0.426193E-02-0.174164E-11
0.951940E-13 0.393625E-16 5.37057385
1 42-0.338748E-12-0.100288E-16
0.569353E-15-0.624670E-17-0.328151E+00 0.281483E-11 5.37916748
1 43 0.117856E-04 0.190631E-12 0.141246E-02
0.228480E-10-0.318958E-12-0.121447E-16 5.42939158
1 44-0.141246E-02-0.228481E-10 0.117856E-04
0.190608E-12-0.377677E-12 0.278247E-16 5.42939158
1 45-0.129425E-12-0.269938E-17-0.769003E-13-0.306096E-17
0.806951E-11 0.201652E-15 5.43235927
1 46 0.798334E-12 0.241484E-16-0.691303E-12-0.434655E-17
0.747619E-03 0.176581E-10 5.52423133
1 47-0.158438E-01 0.200695E-11-0.620184E-02
0.785552E-12-0.137452E-12 0.454666E-16 5.59485710
1 48 0.620184E-02-0.785527E-12-0.158438E-01 0.200694E-11
0.178141E-12 0.182831E-16 5.59485710
1 49-0.175001E-02 0.240732E-11-0.260665E-02
0.358573E-11-0.751187E-13 0.307597E-16 5.60701620
1 50-0.260665E-02 0.358571E-11 0.175001E-02-0.240740E-11
0.520089E-12 0.470673E-16 5.60701620
1 51-0.969925E-12 0.640043E-17 0.125322E-12
0.559196E-17-0.976827E-01-0.481183E-12 5.62334007
1 52 0.706708E-14-0.217690E-16
0.219451E-13-0.683215E-17-0.413255E-11-0.127209E-16 5.68577950
1
53-0.781691E-13-0.475126E-17-0.392219E-13-0.171843E-17-0.137067E-10-0.133009E-17
5.69433586
1 54-0.212541E-02 0.492136E-12-0.591549E-01
0.136965E-10-0.329868E-12 0.693663E-17 5.86141060
1 55 0.591549E-01-0.136964E-10-0.212541E-02
0.492116E-12-0.202291E-12 0.177233E-16 5.86141060
1 56-0.994511E-01 0.202864E-11
0.339874E+00-0.693364E-11-0.608158E-12-0.145673E-16 5.89243093
1 57 0.339874E+00-0.693382E-11 0.994511E-01-0.202884E-11
0.133465E-11 0.284836E-16 5.89243093
1 58-0.116950E-11 0.456418E-17 0.866471E-12-0.317194E-17
0.320973E-01 0.349652E-11 5.94715680
1 59-0.223688E-13 0.146379E-16-0.560510E-14-0.593764E-17
0.117941E-10-0.213138E-15 5.98496921
1 60 0.291499E-01 0.857166E-11-0.172964E-01-0.508610E-11
0.158218E-12-0.863243E-17 6.01851610
1
61-0.172964E-01-0.508604E-11-0.291499E-01-0.857169E-11-0.349405E-13
0.226123E-16 6.01851610
1 62 0.792765E-12-0.136757E-17-0.875167E-12-0.312271E-17
0.891245E-01-0.401401E-11 6.05141530
1 63-0.263133E-02-0.324597E-11 0.419193E-01 0.517104E-10
0.348288E-12-0.567040E-17 6.06305677
1 64 0.419193E-01 0.517105E-10 0.263133E-02
0.324599E-11-0.254116E-12-0.407362E-16 6.06305677
1 65 0.163088E-01-0.323533E-11 0.435085E-01-0.863146E-11
0.185191E-13-0.124748E-16 6.27608255
1 66 0.435085E-01-0.863158E-11-0.163088E-01 0.323541E-11
0.623829E-13-0.431649E-16 6.27608255
1 67-0.301299E-12 0.471633E-16 0.257305E-12-0.115554E-16
0.618220E-01 0.243888E-10 6.28077381
1
68-0.308262E-01-0.189430E-10-0.120512E-01-0.740564E-11-0.882546E-12
0.507199E-16 6.29143865
1 69 0.120512E-01 0.740560E-11-0.308262E-01-0.189431E-10
0.158483E-11-0.311331E-16 6.29143865
1 70 0.129315E-12 0.137953E-16 0.123662E-12-0.394694E-17
0.152812E-12-0.394433E-15 6.31143717
1 71 0.168455E-01-0.126924E-12-0.144930E+00 0.109281E-11
0.838099E-13-0.123260E-16 6.49683374
1 72-0.144930E+00 0.109286E-11-0.168455E-01
0.127021E-12-0.516405E-12-0.441872E-16 6.49683374
1 73-0.321935E-13 0.219416E-16-0.121854E-13
0.218630E-16-0.149197E-10 0.139534E-15 6.51602223
1 74 0.153169E-01 0.792440E-12 0.825434E-01 0.427053E-11
0.450867E-13-0.114290E-16 6.59350126
1 75 0.825434E-01 0.427048E-11-0.153169E-01-0.792455E-12
0.285530E-12 0.195781E-16 6.59350126
1 76-0.179286E+00 0.573928E-12
0.164431E+00-0.526223E-12-0.703713E-12-0.608128E-18 6.68128686
1 77-0.164431E+00 0.526322E-12-0.179286E+00
0.574059E-12-0.562253E-12 0.172203E-16 6.68128686
1 78 0.716686E-12-0.441495E-16-0.103523E-12
0.837665E-18-0.674886E+00-0.893824E-11 6.71535761
1
79-0.201105E-02-0.315637E-11-0.121897E-01-0.191312E-10-0.553439E-12-0.251049E-16
6.83190508
1 80 0.121897E-01
0.191313E-10-0.201105E-02-0.315618E-11-0.851860E-12 0.686507E-17
6.83190508
1 81 0.610962E-02 0.138535E-12 0.360823E-01 0.817813E-12
0.832846E-12-0.308473E-16 6.88267125
1 82-0.360823E-01-0.817828E-12 0.610962E-02 0.138599E-12
0.121363E-11 0.212711E-16 6.88267125
1 83-0.487648E-13 0.435872E-16-0.217304E-13-0.826637E-17
0.934235E-11-0.572572E-16 7.01719733
1 84 0.836657E-13 0.638545E-16 0.104121E-12-0.169761E-16
0.120973E-13-0.109852E-15 7.05640359
1 85 0.267777E-01 0.120895E-12 0.190854E+00
0.861863E-12-0.229550E-12 0.262940E-16 7.07135132
1 86 0.190854E+00 0.861934E-12-0.267777E-01-0.121109E-12
0.100393E-11 0.823622E-17 7.07135132
2 2-0.871927E-14-0.184302E-17-0.541929E-14-0.247608E-20
0.219128E-03-0.353252E-10 0.00000000
2 3 0.126639E-04-0.859334E-12 0.409802E-05-0.278141E-12
0.394840E-15 0.618936E-18 0.00040628
2 4-0.409802E-05 0.278133E-12
0.126639E-04-0.859331E-12-0.290115E-14-0.114152E-17 0.00040628
2 5-0.781020E-05 0.854977E-12-0.162444E-04 0.177821E-11
0.106907E-13-0.209249E-17 0.00061531
2 6 0.162444E-04-0.177821E-11-0.781020E-05 0.854979E-12
0.330623E-14 0.733624E-17 0.00061531
2 7-0.572474E-16
0.502537E-17-0.542876E-15-0.261820E-17-0.495857E-12-0.819205E-16
0.00102468
2 8-0.126473E-13 0.147025E-17-0.944632E-14
0.101616E-17-0.152734E-02 0.101538E-12 0.00113799
2 9 0.234143E-04
0.790788E-14-0.323187E-05-0.109702E-14-0.259868E-14-0.363676E-17
0.00134548
2 10 0.323187E-05 0.109539E-14 0.234143E-04 0.790507E-14
0.108066E-14 0.169248E-16 0.00134548
... and so on
However, I am having difficulty in interpreting this output file. What I
understood about the output is that the program calculated the momentum
matrix elements for 86 bands at the k point 1, and moves on to k point 2
and so on. (Looking at the end of the file KP extends up to 146)
If my interpretation is right(please correct me if I'm wrong), the problem
is that I do not know where KP=1 is in the BZ and which band bands 1-86
refer to.
So my question is, is there a way to obtain the momentum matrix elements
for certain bands, lets say about 10 bands that are closest to the band
gap? Also I would like to know if it is possible to obtain the matrix
elements along a certain path in the BZ. (Such as the path that I took to
draw the band structure using 'bandstructure')
It would be really helpful if anyone could help me on this matter.
Thank you very much in advance.
Best regards,
Yong Woo Kim
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