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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