<p>
<span style="font-family:Arial;">Dear Prof. Blaha,</span>
</p>
<p>
<span style="font-family:Arial;"> Thank you for your prompt reply. </span>
</p>
<p>
<span style="font-family:Arial;"> I currently use ifort + mkl (composer_se_2013.0.079). </span>
</p>
<p>
<span style="font-family:Arial;"> <span style="font-family:Arial;white-space:normal;">The difference between the two momentum matrices</span><span style="font-family:Arial;white-space:normal;"> is </span><span style="font-family:Arial;white-space:normal;">in the same order of magnitude as </span><span style="font-family:Arial;white-space:normal;">the momentum </span><span style="font-family:Arial;white-space:normal;">matrix itself, so</span><span style="font-family:Arial;white-space:normal;"> it does not seem like noise. </span>The momentum matrix for 2-kpt case is as follows:</span>
</p>
<p>
<span style="font-family:Arial;font-size:10px;">...</span>
</p>
<p>
<span style="font-family:Arial;"><span style="font-size:10px;"> KP: 1 NEMIN NEMAX : 1 28 dE: -10.0 3.0 K: 101</span><br>
<br>
<span style="font-size:10px;"> 1 1 2.250347E-16 5.044130E-19 1.784245E-16 -5.197770E-19 1.112087E-15 -3.976961E-18 0.00000000</span><br>
<span style="font-size:10px;"> 1 2 -7.138923E-17 -1.592665E-17 -2.366714E-17 3.086282E-17 -2.926389E-17 4.154997E-17 0.19969467</span><br>
<span style="font-size:10px;"> 1 3 3.840733E-01 1.521339E-01 1.521339E-01 -3.840733E-01 6.435560E-13 -6.350574E-13 2.43558099</span><br>
<span style="font-size:10px;"> 1 4 -3.607201E-13 -3.502108E-13 -8.289942E-13 -8.124813E-13 4.113744E-01 3.991154E-01 2.46843878</span><br>
<span style="font-size:10px;"> 1 5 2.049534E-01 -3.719653E-01 3.719653E-01 2.049534E-01 9.441647E-13 1.008950E-13 2.52112809</span><br>
<span style="font-size:10px;"> 1 6 -1.015254E-13 -9.906789E-14 -2.730212E-13 -2.625597E-13 1.258610E-01 1.221065E-01 2.65672779</span><br>
<span style="font-size:10px;">...,</span></span>
</p>
<p>
<span style="font-family:Arial;"><span style="font-family:Arial;white-space:normal;">while the one for 101-kpt case is </span><br>
</span>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;font-size:9px;">...</span>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;"><span style="font-size:9px;"> KP: 4 NEMIN NEMAX : 1 28 dE: -10.0 3.0 K: 101</span><br>
<span style="font-size:9px;"> 1 1 3.804507E-16 1.545496E-19 3.073192E-16 -1.485961E-19 -1.441558E-15 -8.622593E-20 0.00000000</span><br>
<span style="font-size:9px;"> 1 2 -9.188564E-17 1.787862E-17 -1.536060E-16 -2.111259E-17 7.786885E-18 3.037665E-17 0.19969467</span><br>
<span style="font-size:9px;"> 1 3 6.091761E-04 4.131061E-01 4.131061E-01 -6.091761E-04 1.374420E-12 1.209410E-12 2.43558099</span><br>
<span style="font-size:9px;"> 1 4 -1.420821E-12 8.882743E-13 -1.590622E-12 9.956160E-13 4.859826E-01 -3.038798E-01 2.46843878</span><br>
<span style="font-size:9px;"> 1 5 -3.935275E-01 1.596876E-01 -1.596876E-01 -3.935275E-01 -1.655225E-12 -7.933061E-13 2.52112809</span><br>
<span style="font-size:9px;"> 1 6 -4.270845E-13 2.667982E-13 -4.438459E-13 2.776656E-13 1.486812E-01 -9.297802E-02 2.65672779</span><br>
<span style="font-size:9px;font-family:Arial;">....</span></span>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;"> However, it appears that <span style="font-family:Arial;white-space:normal;">the symmetrized squared momentum matrix elements do have </span>only numerical noise. They are:</span>
</p>
<p style="white-space:normal;">
<span style="font-size:9px;font-family:Arial;">...</span>
</p>
<p style="white-space:normal;">
<span style="font-size:9px;font-family:Arial;"> KP: 1 NEMIN NEMAX : 1 28 dE: -10.0 3.0 K: 101</span><br>
<br>
<span style="font-size:9px;font-family:Arial;"> 1 1 0.412382E-31 0.412382E-31 0.123675E-29 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 2 0.343136E-32 0.343136E-32 0.258278E-32 0.000000E+00-0.106911E-49 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 3 0.170657E+00 0.170657E+00 0.817462E-24 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 4 0.800062E-24 0.800062E-24 0.328522E+00 0.000000E+00-0.315544E-29 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 5 0.180364E+00 0.180364E+00 0.901627E-24 0.000000E+00 0.157772E-29 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 6 0.818000E-25 0.818000E-25 0.307510E-01 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;">...</span>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;">and </span>
</p>
<p style="white-space:normal;">
<span style="font-size:9px;font-family:Arial;">...</span>
</p>
<p style="white-space:normal;">
<span style="font-size:9px;font-family:Arial;"> KP: 4 NEMIN NEMAX : 1 28 dE: -10.0 3.0 K: 101</span><br>
<br>
<span style="font-size:9px;font-family:Arial;"> 1 1 0.119594E-30 0.119594E-30 0.207809E-29 0.000000E+00 0.547382E-47 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 2 0.164016E-31 0.164016E-31 0.983377E-33 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 3 0.170657E+00 0.170657E+00 0.335170E-23 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 4 0.316455E-23 0.316455E-23 0.328522E+00 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 5 0.180364E+00 0.180364E+00 0.336911E-23 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;"> 1 6 0.263840E-24 0.263840E-24 0.307510E-01 0.000000E+00 0.000000E+00 0.000000E+00</span><br>
<span style="font-size:9px;font-family:Arial;">....</span>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;">I am wondering if this means that i can't calculate the transverse conductivity and Berry curvature from the momentum matrix output by OPTIC?</span>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;"> Thank you for your response and support. I look forward to hearing back from you soon.</span>
</p>
<p style="white-space:normal;">
<br>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;">Best regards,</span>
</p>
<p style="white-space:normal;">
<span style="font-family:Arial;">Yingying Cao</span>
</p>
<br>
<p>
<br>
</p>