[Wien] berryPI code

Dear all I am working on the berryPI code and I have faced the following error. Can anyine help me please? Best regards, [hadaeghi@cm6 YbB6]$ berrypi -o -j -k10:10:10 [ BerryPI ] +++Version 1.2 (Mar 12, 2014) [ BerryPI ] Python version: 2.7.3 [ BerryPI ] Numpy version: 1.6.2 [ BerryPI ] Calculatio

[Wien] berryPI

Dear all I have studied some papers whose authors are S.J.Ahmed or O.Rubel in which building the centrosymmetric and noncentrosymmetric structure for the calculation of spontaneous polarization has been explained, but it is still ambiguous for me. Could you please help me whether the noncentr

Re: [Wien] berryPI

puting the spontaneous polarization of the wurtzite GaN (see > https://github.com/spichardo/BerryPI/wiki/Tutorial-4:-Polarization-in-GaN > ). > > > > For the second part of the question on EuTiO3, enclosed structure files > would certainly help. One possible strategy would be t

Re: [Wien] berryPI code

sume that SCF cycle with SOC + orbital potential is completed error > free prior to running BerryPI. > > Also the k-mesh of 10:10:10 is an overkill for the first run. Starting > with 4:4:4 and checking convergence while increasing the mesh is more > practical. > > Oleg > >

Re: [Wien] berryPI code

: > On 09/08/2015 11:57 PM, nilofar hadaeghi wrote: > > I tried to implement this run this command :x w2w -up -so > > but I again faced the following error: > > > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PCR

Re: [Wien] berryPI code

The output is exactly what has been mentioned in the Gavin Abo's mail as is copied below: /usr/local/codes/wien2k/v14.2/SRC_w2w/almgen.F:!!! $Id: almgen.F 167 2014-02-03 09:43:33Z assmann $ /usr/local/codes/wien2k/v14.2/SRC_w2w/l2mmn.f:!!! $Id: l2mmn.f 167 2014-02-03 09:43:33Z assmann $ /usr/local

Re: [Wien] berryPI

Dear Pleg Rubel and Sheikh Jamil Ahmed I really appreciate your attention and guidance. I was really confused and you helped me a lot. Best regards, N.Hadaeghi On Wed, Sep 9, 2015 at 2:24 AM, Fecher, Gerhard wrote: > If you check Figure 2 of PhysRevLett.109.267602, you will find that there

Re: [Wien] berryPI

. . On Wed, Sep 9, 2015 at 2:52 PM, nilofar hadaeghi wrote: > Dear Pleg Rubel and Sheikh Jamil Ahmed > I really appreciate your attention and guidance. I was really > confused and you helped me a lot. > Best regards, > N.Hadaeghi > > > On Wed, Sep 9, 2015 at

Re: [Wien] berryPI

state, and I think Dr. Gerhard's purpose was making this point clear that calculating the polarization using I4/mcm space group is meaningless! On Wed, Sep 9, 2015 at 3:32 PM, nilofar hadaeghi wrote: > Dear Fecher, Gerhard > your recommended papers have been carefully studied. >

[Wien] berryPI

Dear all, I am wondering whether I am allowed to use BerryPI code for the calculations done by hybrid functional(specially B3LYP and B3PW91) or not and if it is going to what the suitable switch is! Would you please help me?! Best regards, ___ Wien m

Re: [Wien] berryPI

n. >> My understanding is that *.vectorhf needs to be analyzed instead of the >> *.vector file. Do both files have the same structure? If yes, will w2w be >> able to read *.vectorhf the same way as *.vector? I do not know. >> >> >> Oleg >> >> On Oct 14, 20

Re: [Wien] berryPI

Dear Peter Blaha I appreciate your attention and mentioning the necessary switch. Regards, On Tue, Oct 20, 2015 at 3:57 PM, Peter Blaha wrote: > The correct energy line should be: > > > ‘$file.energy$sc$hf$soupdn’? > > I'll fix this in my x_lapw script for the next release. > > > And prepa

[Wien] BerryPI

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 experimental