[Wien] Some questions about the vec2ascii program
Majid Yazdani
yk.majid at gmail.com
Sat Oct 25 21:42:56 CEST 2014
Dear Elias,
Thank you for your reply.
> If you want to “change the .vector files” (to continue with lapw2 using
> the new ones?) are you sure vec2ascii is the best way to proceed? If
> you need to write them in binary, maybe you can skip the plain-text step.
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, e.eg., 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.
> > Why is the size of the case. vector_ascii very larger than that of the
> > case.vectors?
> Because the regular vector files are in binary rather than plain text.
> Thus they need much less space and less time to read and write. 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.)
I agree that the size of the binary file would be much smaller than that of
the plain text files.
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:
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:
200.273620000000 200.273620000000 0.273620000000000
0.273620000000000 0.273620000000000 0.273620000000000
0.273620000000000 0.273620000000000 0.273620000000000
0.273620000000000 0.273620000000000 0.273620000000000
0.273620000000000
0.273620000000000 0.273620000000000 999.000000000000
999.000000000000 -7.01862000000000 -4.20399000000000
999.000000000000 999.000000000000 999.000000000000
999.000000000000 999.000000000000 999.000000000000
200.273620000000 200.273620000000 0.273620000000000
0.273620000000000 0.273620000000000 0.273620000000000
0.273620000000000 0.273620000000000 0.273620000000000
0.273620000000000 0.273620000000000 0.273620000000000
.......
.......
-1.46000000000000 0.273620000000000 999.000000000000
999.000000000000 0.273620000000000 997.000000000000
999.000000000000 999.000000000000 999.000000000000
999.000000000000 999.000000000000 999.000000000000
4.166666666667000E-002 4.166666666667000E-002 0.125000000000000
1 4461 380 2.00000000000000
0 0 0 0 0 -1
0 0 1 0 0 -2
0 0 2 -1 0 0
0 -1 0 -1 0 -1
0 -1 -1 -1 1 0
1 -1 0 0 0 -3
-1 0 1 0 -1 1
It think (not sure) that the above numbers are eigenstates (eigenvectors).
Would you define them briefly?
........
........
1 -7.01540920782534
(-2.250661217384320E-002,1.508762338607992E-006)
(1.139994727227741E-002,-5.037695264130348E-002)
(-2.330138915571060E-002,5.017163359211065E-002)
(2.704514744040314E-002,-2.591049798575077E-002)
(8.987824962136723E-003,2.541751193880288E-002)
(2.330943044229561E-002,-4.141986541679435E-002)
(-5.258802097284960E-003,4.137985040990097E-002)
(1.610254803281257E-002,8.917348017717748E-003)
(-2.523090756774244E-002,3.148827640890420E-002)
(-1.314607410722211E-003,3.687820728756205E-002)
(2.419438559389675E-002,-3.704925760303695E-002)
(3.634582867616986E-003,3.104219186831369E-002)
(-3.470075450496499E-003,-3.124083316825541E-002)
(2.206212327534758E-002,-8.831701494829002E-003)
(-2.426241845685801E-002,3.559980466981998E-002)
(1.281770013979188E-002,1.540842018493259E-002)
(2.246466029105721E-002,-3.991509267749825E-002)
(-5.034561976173568E-003,3.975895297966223E-002)
It think (not sure) that the above numbers are eigenvalues. Would you
define them briefly?
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)?
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)?
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.
>Not that I know of. Of course, you can try “reversing” the input code …
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.
>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.)
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?
Sincerely yours,
M. Yazdani
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
Majid Yazdani Kachoei,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
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