Re: [Wien] BerryPI

2016-01-03 Thread Oleg Rubel
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 = 0. Also, I would not make conclusions based on a single calculation of polarization for a structure. All observables (spontaneous polarization, effective

[Wien] berrypi error.

2016-01-03 Thread lokanath patra
Dear all 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): File "/cluster/home/lokanath/lib/w215/SRC_BerryPI/BerryPI/berrypi", line 20, in import numpy # math library File

Re: [Wien] Tetra-elastt error

2016-01-03 Thread Peter Blaha
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

Re: [Wien] berrypi error.

2016-01-03 Thread Oleg Rubel
It can be related to python/numpy installation or compatibility issues. BerryPi dependencies: 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

[Wien] BerryPI

2016-01-03 Thread nilofar hadaeghi
Dear all 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