The GGA+U calculation is likely affected by pi wrapping (-pi = +pi).
So -p +(-pi) = -2*pi can be different from what you expect -pi + pi =
Also, I would not make conclusions based on a single calculation of
polarization for a structure. All observables (spontaneous
I am working on the berryPI code and I have faced the following error.
Can anyone help me please?
Thank you in advance.
Traceback (most recent call last):
line 20, in
import numpy # math library
I am running tetra-elast for elastic constant calculation (for the given
example PtSi). C11+c12, C33, Czz run quite well but for C11-C12, C44,
C66 i face the following error. Please suggest the possible solution.
DSTART - Error
** dstart crashed!
cat: No match.
0.0u 0.0s 0:00.03 0.0% 0+0k
It can be related to python/numpy installation or compatibility issues.
WIEN2k (tested against 14.2 Release 15/10/2014)
WIEN2WANNIER (part of the Wien2k distribution)
Python (tested against 2.7.4)
NumPy (tested against 1.6.2 & 1.9.2)
My suggestion would be to recreate the
I have studied the polarization of some metal and insulator cases using the
latest version of the berryPI code. We performed the scf calculations by
Wien2k14.2. One of Our calculations for one of my cases using GGA method
show that this case is an insulator in agreement with
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