<div dir="ltr"><p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">Dear
Elias,</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">Thank
you for your reply.</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif;color:rgb(80,0,80)">>
If you want to “change the .vector files” (to continue with lapw2 using <br>
> the new ones?) are you sure vec2ascii is the best way to proceed? If <br>
> you need to write them in binary, maybe you can skip the plain-text step.</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">If
one would like to shift up the unoccupied eigenvalues by a constant for a
specific test, one would change the case.vector_* files. If seems that for this
purpose, it is better to do it by case.energy_* files. But, case.energy will
not be read by optic programs, <a href="http://e.eg/" target="_blank">e.eg</a>., joint, which will be not the case for
case.vector_* files. Therefore, for performing some tests, sometimes it is
necessary to change the case.vector_* files. The problem is that these files
are written in binary format and not plain text. </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif;color:rgb(80,0,80)">> > Why is the
size of the case. vector_ascii very larger than that of the</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif;color:rgb(80,0,80)">>
> case.vectors?<br>
<br>
> Because the regular vector files are in binary rather than plain text. <br>
> Thus they need much less space and less time to read and write. I <br>
> suppose that is the reason why they are stored in binary in the first <br>
> place. (You can try zipping the plain-text file, that should get it <br>
> back to roughly the binary-file size.)</span><span style="font-size:12pt;font-family:'Times New Roman',serif"></span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">I
agree that the size of the binary file would be much smaller than that of the
plain text files. </span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">But,
why the size of the case.vector_* files after converting to the plain text (by
vectoascii.f) is extremely larger than the case.evergy_* files. Maybe the
contain something different information. For sure, let us below be more
specific:</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">The
size of the case.vector_ascii is 23 GB, which is a very huge file
containing 258212 lines and a lot of numbers, such as:</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
200.273620000000 200.273620000000
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0.273620000000000 0.273620000000000
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0.273620000000000 0.273620000000000
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0.273620000000000 0.273620000000000
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0.273620000000000 0.273620000000000
999.000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
999.000000000000 -7.01862000000000
-4.20399000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
999.000000000000 999.000000000000
999.000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
999.000000000000 999.000000000000
999.000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
200.273620000000 200.273620000000
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0.273620000000000 0.273620000000000
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0.273620000000000 0.273620000000000
0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> 0.273620000000000
0.273620000000000 0.273620000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">.......</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">.......</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">-1.46000000000000
0.273620000000000
999.000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
999.000000000000 0.273620000000000
997.000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
999.000000000000 999.000000000000
999.000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
999.000000000000 999.000000000000
999.000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> </span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
4.166666666667000E-002 4.166666666667000E-002 0.125000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
1 4461 380
2.00000000000000</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0 0
0 0
0 -1</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0 0
1 0
0 -2</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0 0
2 -1
0 0</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0 -1
0 -1
0 -1</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
0 -1
-1 -1
1 0</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
1 -1
0 0
0 -3</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
-1 0
1 0
-1 1</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> </span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">It
think (not sure) that the above numbers are eigenstates (eigenvectors). Would
you define them briefly?</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">........</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">........</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
1 -7.01540920782534</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-2.250661217384320E-002,1.508762338607992E-006)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (1.139994727227741E-002,-5.037695264130348E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-2.330138915571060E-002,5.017163359211065E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (2.704514744040314E-002,-2.591049798575077E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (8.987824962136723E-003,2.541751193880288E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (2.330943044229561E-002,-4.141986541679435E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-5.258802097284960E-003,4.137985040990097E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (1.610254803281257E-002,8.917348017717748E-003)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-2.523090756774244E-002,3.148827640890420E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-1.314607410722211E-003,3.687820728756205E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (2.419438559389675E-002,-3.704925760303695E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (3.634582867616986E-003,3.104219186831369E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-3.470075450496499E-003,-3.124083316825541E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (2.206212327534758E-002,-8.831701494829002E-003)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-2.426241845685801E-002,3.559980466981998E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (1.281770013979188E-002,1.540842018493259E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (2.246466029105721E-002,-3.991509267749825E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif"> (-5.034561976173568E-003,3.975895297966223E-002)</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">
</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">It think (not sure)
that the above numbers are eigenvalues. Would you define them briefly?</span></p>
<p class="MsoNormal" style="background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">Here,
I am a little bit confused. If the above numbers represent the eigenvalues, why
the magnitudes of them are close to zero, but the magnitudes of the numbers
given in the case.energy_* are between -7 Ry to 2 Ry (around the energy window
in case.in1c)?</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">Why the total size of
the case.energy_* files (around 3.9 MB) are much smaller than the size of the
case.vector_ascii file (23 GB)?</span></p>
<p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:12pt;font-family:'Times New Roman',serif;background-image:initial;background-repeat:initial">If
you think that there is another better way to shift up the unoccupied energies
so that the changed made in energies can be read by the optic programs, please
let us know. Maybe here Peter can make more clear the problem. </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:12pt;font-family:'Times New Roman',serif;background-image:initial;background-repeat:initial"><br>
</span><span style="font-size:12pt;font-family:'Times New Roman',serif;color:rgb(80,0,80);background-image:initial;background-repeat:initial">>Not
that I know of. Of course, you can try “reversing” the input code …<br>
<span style="font-size:12pt;color:rgb(34,34,34)">I believe you are the
best to reverse reads and writes in a suitable manner in the vec2ascii.f so
that the procedure is revered, as we really do not know the format of the
original vector files. </span><br></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span class=""><span style="font-size:12pt;font-family:'Times New Roman',serif;background-image:initial;background-repeat:initial"> </span></span><span style="font-size:12pt;font-family:'Times New Roman',serif;color:rgb(80,0,80)">><span style="background-image:initial;background-repeat:initial">I suppose that is the reason why they are stored in binary in the first place. (You can try zipping the plain-text file, that should get it back to roughly the binary-file size.)</span></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:12pt;font-family:'Times New Roman',serif;background-image:initial;background-repeat:initial">What is the original format of the case.vectores which are produced by the wien2k code? Are they produced as plain text files (or other format different from the binary) and then stored as binary files or they are produced as binary files at the first by the wien2k code?</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:12pt;font-family:'Times New Roman',serif;background-image:initial;background-repeat:initial"><br></span></p><pre style="white-space:pre-wrap;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">Sincerely yours,</span></pre><pre style="white-space:pre-wrap;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:12pt;font-family:'Times New Roman',serif">M. Yazdani</span></pre><p class="MsoNormal" style="font-family:arial,sans-serif;font-size:13px"><span style="font-size:12pt;line-height:18.3999996185303px;font-family:'Times New Roman',serif"> </span></p><pre style="white-space:pre-wrap;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black">/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/</span></pre><p class="MsoNormal" style="margin-bottom:0.0001pt;font-family:arial,sans-serif;font-size:13px;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black">Majid Yazdani Kachoei,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-family:arial,sans-serif;font-size:13px;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-family:arial,sans-serif;font-size:13px;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black">Department of Physics, Faculty of Science,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-family:arial,sans-serif;font-size:13px;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-family:arial,sans-serif;font-size:13px;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black">University of Isfahan (UI), Hezar Gerib Avenue,</span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-family:arial,sans-serif;font-size:13px;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black"> </span></p><p class="MsoNormal" style="margin-bottom:0.0001pt"><span style="font-size:12pt;font-family:'Times New Roman',serif;background-image:initial;background-repeat:initial"></span></p><p class="MsoNormal" style="margin-bottom:0.0001pt;font-family:arial,sans-serif;font-size:13px;line-height:14.7pt;background-image:initial;background-repeat:initial"><span style="font-size:10.5pt;font-family:Courier;color:black">81744 Isfahan, Iran.</span></p>
<p class="MsoNormal"><span style="font-size:12pt;line-height:115%;font-family:'Times New Roman',serif"> </span></p></div>