[Wien] BerryPI update

[Oleg Rubel]

Dear wien2k Users,

I just discovered a bug in BerryPI that could affect calculations of the ionic charge and ionic polarization. The symptoms are appearance of a wrong valence charge in the table of ionic polarization.

CALCULATION OF IONIC POLARIZATION
=======================================================================================
Elem.|  Fractional coord.  |  spin |valence|    dir(1)    |    dir(2)    |    dir(3)
---------------------------------------------------------------------------------------
                                          +------------ Ionic phase (rad) ------------+
 C  (0.0000, 0.0000, 0.0000)  sp(1)  4.00 [ 0.000000e+00,  0.000000e+00,  0.000000e+00]
 H  (0.0000, 0.0000, 0.7000)  sp(1)  5.00 [ 0.000000e+00,  0.000000e+00,  4.398230e+00]
 N  (0.0000, 0.0000, 0.5000)  sp(1)  5.00 [ 0.000000e+00,  0.000000e+00,  1.570796e+01]
 H  (0.5000, 0.0000, 0.3000)  sp(1)  5.00 [ 3.141593e+00,  0.000000e+00,  1.884956e+00]
---------------------------------------------------------------------------------------
Total ionic phase (rad)       sp(1)       [ 3.141593e+00,  0.000000e+00,  2.199115e+01]
Total ionic phase wrap. (rad) sp(1)       [-3.141593e+00,  0.000000e+00, -3.141593e+00]
Ionic polarization (C/m2)     sp(1)       [-5.721475e-01,  0.000000e+00, -4.671565e-01]
=======================================================================================

It happens in rare cases with some specific order of elements in the structure file. Like in this case, H appears twice in nonconsecutive order. 

The bug is fixed. Please update your BerryPI installation using the most recent version on GitHub:

cd $WIENROOT/SRC_BerryPI # or another directory where you have BerryPI installed
ls -l BerryPI # you should see BerryPI directory
mv BerryPI/config.py . # preserve your settings
rm -r BerryPI
git clone git://github.com/spichardo/BerryPI.git <git://github.com/spichardo/BerryPI.git> # get an updated version of BerryPI
mv config.py BerryPI/


Thank you and sorry for the inconvenience
Oleg

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