On Fri, 2014-04-11 at 09:36 -0700, David Foster wrote:
> I have emailed this message two times former (...) but
> I didn't received them in my mail box, so, I think it
> has not been sent to any member.
think twice ... I received both
P.
> I repeat it again, and sorry for inconvenience.
>
Thank you Paolo and Axel
I would appreciate it if anybody could guide me about my questions.
Regards
David Foster
Ph.D. Student of Chemistry
On Fri, 4/11/14, Paolo Giannozzi wrote:
Subject: Re: [Pw_forum] metal optimization tricks and
stems?
> > Best regards,
> > Roberta
> > PhD student - University of Cambridge
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Dear Roberta,
there is qe-gipaw-5.0.3 prepared for the last Cecam tutorial in Zurich.
Here is the link:
https://drive.google.com/folderview?id=0BxmE1NC-2O4wRXVmeXJFdHUwZDg=sharing
It can't handle metals yet. I'm working on it but I've got weird results
depending on the smearing scheme
;
>
> Regards
>
> David Foster
>
> Ph.D. Student of Chemistry
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> >
>
>
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Whatever Suza says, the code will be public in a couple of months.
It includes also the J0 term in the phonons.
Best,
Andrea
On Fri, Apr 11, 2014 at 9:41 AM, Andrea Floris wrote:
> Dear Jiawei,
> The DFPT+U implementation is not yet public. I have recently ported the
> code in the last version,
http://pwscf.org/pipermail/pw_forum/attachments/20140411/82241ce2/attachment.html
Dear all,
I want to calculate the band structure of a cubic system. The relaxation and
the PDOS are computed as long as I don't have the flag "verbosity='high',
otherwise I get this error from the beginning. When I try to get the band
structure it automatically generates (as usual) all the
>
> Best,
>
> Jiawei
> Massachusetts Institute of Technology
>
>
>
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Hi,
I have emailed this message two times former (Thu Apr 10 19:46:20 CEST 2014 and
Fri Apr 11
16:05:26 CEST 2014) but I didn't received them in my mail box, so, I think it
has not been sent
to any member. I repeat it again, and sorry for inconvenience.
Dear Users and supporters
On Fri, Apr 11, 2014 at 8:24 AM, Suza W wrote:
> Dear Jiawei,
>
> Unfortunately, DFPT+U is not in public domain since 2009.
please be *very* careful with statements like this. "public domain" is
something very different from "open source", which in turn is
different from the "GNU public license"
Dear Users and supporters
"Thank you for your quick answers"
I have two questions:
1- I prepared 3*3*3 bulk Pd super-cell, and used "vc-relax". The relaxation
needed
more than 200 iteration. I finally relaxed it with restarting command.
Please help
me in setting following
Dear Users
Kindly help me how to make ZnO nano sheet. I used the lattice parameters
a=3.2482A, C=10.0A, space group P63mc (186)
and atomic positions Zn 0 0 0, and O 1/4 1/4 1/4 which are not looks ok. Please
help me.
Waiting for kind reply
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An HTML
Quick test with a small gaussian broadening and 40 bands.
I also used Gamma (faster and less memory used) and 50 Ry
cutoff (100 is a lot), mixing_mode='plain' ('local-TF' takes
a lot of time in an exxagerately large cell like yours). It
converges in a few minutes on a laptop.
P.
On Thu,
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