[Wien] berryphase

Wed Nov 27 21:02:25 CET 2013

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 Wien2k (v12 and above).

Apparently, the complex calculation is not resolved properly by w2w. The
following line in 'w2w' script searches for a pattern "lapw1  -c" in a
dayfile

tmp="$(grep "lapw1  -c" "$SEEDNAME.dayfile")"

However, the number of spaces between 'lapw1' and '-c' has changes in
wien2k while going from v11 to v12 and higher. As a result, the complex
calculation is not identified properly.

I suggest to change the line to the following (note the space between 1 and
*)

tmp="$(grep "lapw1 *-c" "$SEEDNAME.dayfile")"

This code is compatible with any number of spaces.

The modification is absolutely critical for proper calculation of
polarization with BerryPi."

=========================================================

That was the compatibility issue taken from
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html

Another source of error could be from the older version of BerryPI
which was using a different phase wrapping method. That was causing
some issues to bring the phases between 0 to 2*pi or -pi to +pi range
when some of the phases were close to 0 (may be positive or negative).
The method  was completely ignoring those smaller values instead of
unwarpping all the phases to same range. As a result, you would have
phase values like 1.999*pi 1.99996*pi 1.9994*pi *-0.0001*pi* instead
of 1.999*pi 1.99996*pi 1.9994*pi *1.9999*pi.* This would have messed
up your average phase value and polarization.

Also regarding the Numpy version, We actually haven't tested BerryPI
any Numpy older than v1.6.2. This is why the init.sh tries to ignore
the older versions.

Hope this will help.

Sheikh

On Wed, Nov 27, 2013 at 2:14 PM, Shahrbano Raheme <sbh6016 at yahoo.com> wrote:

>
> 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
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html<https://mail.google.com/mail/%22>
> ).
>
>  > My computed effective charge seems to almost the same as computed by
> Dr. Rubel.
> I think you are using older versions of either BerryPI or Wien2Wannier or
> both. Please use the latest version of BerryPI (v1.0)
> https://github.com/spichardo/BerryPI<https://github.com/spichardo/BerryPI%22%20%5Ct%20%22_blank> and
> Wien2Wannier (v0.97)
> http://www.wien2k.at/reg_user/unsupported/wien2wannier/<http://www.wien2k.at/reg_user/unsupported/wien2wannier/%22%20%5Ct%20%22_blank>
> .The older version of BerryPI (v0.1) had some problem in wrapping of
> phases which has been fixed in version 1.0. Also, the older versions of
> Wien2wannier was having an issue in identifying the complex calculation (see
> the post
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09119.html%22%20%5Ct%20%22_blank>
> )
>
> I installed the latest version of BerriPI, WIEN2WANNIER, WANNIER90,
> NUMPHY, and could reproduce the results of Prof. Rubel in agreement with
> reported values in literature. But, we still do not know what was the
> source of problem of the BerryPI or WIEN2WANNIER old version which
> resulted in an unsatisfactory result. We are interested in realizing the
> bug(s)  of the old version(s).
>
> > 2) create directories 'lambda1' and 'lambda2'. In both cases I displace
> the Ga atom by +0.01 and -0.01 along z-axis. There is nothing specific
> about the choice of displacements. In fact 0.005 should work too. I
> encourage you to test the convergence and plot Z as a function of
> displacement. I do not recommend to go for displacements larger than 0.01
>
> I did it, and the results which nicely confirm your prediction, do not
> depend on the Z.
>
> Now I am working on your following comments:
>
> > In order to address the spontaneous polarization, we need two cases:
> (a) the initial reference structure and
> (b) your relaxed structure.
> The spontaneous polarization is the difference between them. Please, look
> in the literature what is used as a reference structure. The choice of
> structure (a) for GaN is not obvious to me. Once you determine that, I can
> help you to move on.
>
> Would you give me some clue to reach the goal sooner?
>
> PS: We detected that init.sh ha a bug. If the version of the installed
> numpy is 1.6.2, the init.sh works fine. But, if the version is different
> depending on the linux version, e.g., numpy 1.4.1, then init.sh script
> tries to install numpy 1.6.2 on .local directory. This is not necessary, as
> already bumpy 1.4.1 is installed. Although the installation on .local
> directory is successful by init.sh, but init.sh cannot uses it, because it
> is not installed in the default path. So, for such a case, we changed 1.6.2
> to 1.4.1 in init.sh to prevent its stop in changing the .bashrc
> automatically. We just thought that you maybe in next version would like to
> fix this small bug.
>
> Thank you for your attentions,
> SH.Rahimi
>
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