Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-11-01 Thread Ronald Cohen
l&source=g> >>> 207 >>> <https://maps.google.com/?q=Theresienstrasse+41+Room%C2%A0207&entry=gmail&source=g> >>> Department für Geo- und Umweltwissenschaften >>> München >>> 80333 >>> Deutschland >>> >>> offic

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-31 Thread Ronald Cohen
&source=g> >> Department für Geo- und Umweltwissenschaften >> München >> 80333 >> Deutschland >> >> office: +49 089 2180 4294 >> ronald.co...@min.uni-muenchen.de <mailto:ronald.co...@min.uni-muenchen.de> >> skypename: ronaldcohen >> >&

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-27 Thread Ronald Cohen
&source=g> >> Department für Geo- und Umweltwissenschaften >> München >> 80333 >> Deutschland >> >> office: +49 089 2180 4294 >> ronald.co...@min.uni-muenchen.de <mailto:ronald.co...@min.uni-muenchen.de> >> skypename: ronaldcohen >&

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-27 Thread Paolo Giannozzi
> Department für Geo- und Umweltwissenschaften > München > 80333 > Deutschland > > office: +49 089 2180 4294 <+49%2089%2021804294> > ronald.co...@min.uni-muenchen.de > skypename: ronaldcohen > > > On 24 Oct 2017, at 11:27, Bogdan Yavorskyy muenchen.de> wrote:

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-27 Thread Ronald Cohen
d.co...@min.uni-muenchen.de <mailto:ronald.co...@min.uni-muenchen.de> > skypename: ronaldcohen > > >> On 24 Oct 2017, at 11:27, Bogdan Yavorskyy >> > <mailto:bogdan.yavors...@lrz.uni-muenchen.de>> wrote: >> >> >> >>> Begin forwarded mess

Re: [Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-24 Thread Paolo Giannozzi
In the 6.2 version, it is possible to use the "spin-balanced" approach, setting the -D__SPIN_BALANCED precompilation flag at compile time. This allows to compute the stress. Some explanation by Per Hyldgaard: "There is an Occam's razor argument for keeping the full spin vdW-DF formulation (from th

[Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-18 Thread Bogdan Yavorskyy
Dear Developers, in the PWSCF code v.6.1 the possibility to relax cell parameters (vc-relax) together with van der Waals functional, input_dft=' vdW-DF2’ for magnetic systems (nspin=2) is not implemented. While this option is highly desirable for my research, I would kindly ask You if You are g

[Pw_forum] vc-relax + vdW-DF2. PWSCF v.6.1

2017-10-18 Thread Bogdan Yavorskyy
Dear Developers, in the PWSCF code v.6.1 the possibility to relax cell parameters (vc-relax) together with van der Waals functional, input_dft=' vdW-DF2’ is not implemented. While this option is highly desirable for my research, I would kindly ask You if You are going to include this possibilit