[Pw_forum] metal optimization tricks and constraining in slab

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. >

[Pw_forum] metal optimization tricks and constraining in slab

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

[Pw_forum] GIPAW in QE 5.0.2

stems? > > Best regards, > > Roberta > > PhD student - University of Cambridge > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part

[Pw_forum] GIPAW in QE 5.0.2

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

[Pw_forum] metal optimization tricks and constraining in slab

; > > Regards > > David Foster > > Ph.D. Student of Chemistry > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140411/ed52e6e6/attachment.html

[Pw_forum] Question about GGA+U in DFPT

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[Pw_forum] Question about GGA+U in DFPT

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,

[Pw_forum] ZnO nanosheet

http://pwscf.org/pipermail/pw_forum/attachments/20140411/82241ce2/attachment.html

[Pw_forum] Error in routine divide_class (1): Wrong classes for T_h when using "verbosity='high' "

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

[Pw_forum] Question about GGA+U in DFPT

> > Best, > > Jiawei > Massachusetts Institute of Technology > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140411/ce8e9547/attachment.html

[Pw_forum] metal optimization tricks and constraining in slab

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

[Pw_forum] Question about GGA+U in DFPT

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"

[Pw_forum] metal optimization tricks and constraining in slab

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

[Pw_forum] ZnO nanosheet

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 -- next part -- An HTML

[Pw_forum] scf convergence for 1-d insulator

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,