[Wien] berryPI

2015-10-14 Thread nilofar hadaeghi
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

Re: [Wien] berryPI

2015-10-15 Thread nilofar hadaeghi
c -so -p]” has such an option. >> 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. >> >>

[Wien] berryPI

2015-09-07 Thread nilofar hadaeghi
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

Re: [Wien] berryPI code

2015-09-08 Thread nilofar hadaeghi
ctical. > > Oleg > > > > On Sep 6, 2015, at 04:12, nilofar hadaeghi <n.hadae...@gmail.com> wrote: > > > > Dear all > > I am working on the berryPI code and I have faced the following error. > > Can anyine help me please? > > Best regards, > >

[Wien] berryPI code

2015-09-06 Thread nilofar hadaeghi
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 ]

Re: [Wien] berryPI

2015-09-10 Thread nilofar hadaeghi
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 <n.hadae...@gmail.com> wrote: > Dear Fecher, Gerhard > your recommended papers have be

Re: [Wien] berryPI code

2015-09-09 Thread nilofar hadaeghi
<elias.assm...@gmail.com> wrote: > 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

Re: [Wien] berryPI

2015-09-09 Thread nilofar hadaeghi
. . On Wed, Sep 9, 2015 at 2:52 PM, nilofar hadaeghi <n.hadae...@gmail.com> 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 > > &g

Re: [Wien] berryPI code

2015-09-09 Thread nilofar hadaeghi
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 $

Re: [Wien] berryPI

2015-09-09 Thread nilofar hadaeghi
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,

[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