Dear Shahrbano,
Do you think that the intermediate is necessary? By transition I meant
transition between lambda0 as the centrosymmetric phase and lambda1 as the
noncentrosymmetic phase.
You do not have to calculate intermediate structures, but Eq. (2) in
Phys. Rev. B, 1993, 47, 1651-1654
Dear Prof. Rubel and Sheikh,
Are there total or partial forces? What are the values?
Oops! It was partial force that was large:
:FOR002: 2.ATOM 6.892 0.000 0.000 6.892
partial forces
Then, I performed one more iteration by adding -fc flag to my run to
Dear Shahrbano,
... Although we could reproduce
the SP of the sample, P_s= P_z(lambda1)- P_z(lambda0) = 0.312113863793-
1.52399256575e-11 = 0.31211386360 C/m^2 which is very close to the
readme file (but not exactly the same as it P_s= P_z(lambda1)- P_z(lambda0)=
Hello Shahrbano,
I also agree with Dr. Rubel that this fraction of discrepancy that you are
getting is probably due to the fact we made this tutorial on Wien2k version
11.0.
Regarding the forces for optimizing the structure, I always try to optimize
my structure to a much lower value (0.2
Dear Prof. Rubel,
A quick glance at these references shows that they are discussing zinc
blende structure as a zero-polarization reference. So you probably need
to make a zinc blende GaN is the same fashion as wurtzite structure.
Fig. 12 in [Physics Reports, Volume 428, Issue 1, May 2006,
Dear Shahrbano
... But, we still do not know what is the role of * in tmp=$(grep
lapw1 *-c $SEEDNAME.dayfile). As far as I know –c flag is necessary
when inversion symmetry is break down and complex calculations are needed to
be performed by the WIEN2k code. I am not aware about *-c flag.
Dear Prof. Rubel, and Sheikh,
it's good to hear that everything worked with the fresh install. I am
also interested to trace the origin of your previous problems, but I
cannot reproduce the error. If you still have an access to the previous
installation and can reproduce both correct and
Dear Shahrbano,
it's good to hear that everything worked with the fresh install. I am
also interested to trace the origin of your previous problems, but I
cannot reproduce the error. If you still have an access to the previous
installation and can reproduce both correct and incorrect results,
Dear Prof. Rubel and Prof. Sheikh,
1) Take the structure files enclosed (I assume they are not different from
yours).
I used your stature file and found that it is identical to my structure.
Please, make sure that you have the latest version of WIEN2WANNIER (see the
post
Hello Shahrbano,
If check the refereed post you find the following about the compatibility
issue of WIEN2k v12 or later with WIEN2WANNIER v0.96 or older
We came across a minor compatibility issue between WIEN2WANNIER and a newer
version
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