[Pw_forum] electron-phonon and nspin=2

2009-12-14 Thread Andrea Floris 

Dear users,
I have a question about el-ph calculation in magnetic systems (nspin). In 
PH/phq_readin.f90, there is
the line

IF (elph.AND.lsda) CALL errore ('phq_readin', 'El-ph and spin not &
implemented', 1)

that stops a el-ph calculation when nspin=2.. But having a look at the 
file PH/elphon.f90 (containing the routines elphon, elphel and elphsum)
I think that the current implementation allows for such a calculation 
(unless really minor modifications are needed).
In fact in the wavefunctions  the spin is attached to the k point, and the 
scf perturbed potential dvscfin (i.e. dV_Hxc(is)) is always
spin resolved. So the elph matrix-elements will be spin dependent through 
the k point, coupling always k and (k+q) states with the same spin.
Of course one can always comment out the line, but my  question is: Is 
there a particular reason for this call in  PH/phq_readin.f90?
Or is it just because k-summed quantities like total \lambda or the 
linewiths will not be printed in a spin resolved way?

Thank for your answer,
Andrea


---
  Dr. Andrea Floris
  Institut fuer Theoretische Physik
  Freie Universitaet Berlin
  Arnimallee 14
  D-14195 Berlin
  Germany
  e-mail: andrea.floris at fu-berlin.de

[Pw_forum] Problems computing Cholesky decomposition

2009-12-14 Thread fedai inanir 
.733648000 0.0 1 1 1 
C 13.943417765 16.100472000 0.0 1 1 1 
C 16.267320726 14.758766000 0.0 1 1 1 
C 11.619514804 20.12559 0.0 1 1 1 
C 13.943417765 18.783884000 0.0 1 1 1 
C 9.295611843 24.150708000 0.0 1 1 1 
C 11.619514804 22.809002000 0.0 1 1 1 
C 6.971708882 28.175826000 0.0 1 1 1 
C 9.295611843 26.83412 0.0 1 1 1 
C 27.886835530 0.0 0.0 1 1 1 
C 30.210738491 -1.341706000 0.0 1 1 1 
C 25.562932569 4.025118000 0.0 1 1 1 
C 27.886835530 2.683412000 0.0 1 1 1 
C 23.239029608 8.050236000 0.0 1 1 1 
C 25.562932569 6.70853 0.0 1 1 1 
C 20.915126647 12.075354000 0.0 1 1 1 
C 23.239029608 10.733648000 0.0 1 1 1 
C 18.591223687 16.100472000 0.0 1 1 1 
C 20.915126647 14.758766000 0.0 1 1 1 
C 16.267320726 20.12559 0.0 1 1 1 
C 18.591223687 18.783884000 0.0 1 1 1 
C 13.943417765 24.150708000 0.0 1 1 1 
C 16.267320726 22.809002000 0.0 1 1 1 
C 11.619514804 28.175826000 0.0 1 1 1 
C 13.943417765 26.83412 0.0 1 1 1 
C 32.534641451 0.0 0.0 1 1 1 
C 34.858544412 -1.341706000 0.0 1 1 1 
C 30.210738491 4.025118000 0.0 1 1 1 
C 32.534641451 2.683412000 0.0 1 1 1 
C 27.886835530 8.050236000 0.0 1 1 1 
C 30.210738491 6.70853 0.0 1 1 1 
C 25.562932569 12.075354000 0.0 1 1 1 
C 27.886835530 10.733648000 0.0 1 1 1 
C 23.239029608 16.100472000 0.0 1 1 1 
C 25.562932569 14.758766000 0.0 1 1 1 
C 20.915126647 20.12559 0.0 1 1 1 
C 23.239029608 18.783884000 0.0 1 1 1 
C 18.591223687 24.150708000 0.0 1 1 1 
C 20.915126647 22.809002000 0.0 1 1 1 
C 16.267320726 28.175826000 0.0 1 1 1 
C 18.591223687 26.83412 0.0 1 1 1 
C 2.323902961 12.075354000 6.670736000 1 1 1 
C 2.323902961 14.758766000 6.670736000 1 1 1 
C 4.647805922 8.050236000 6.670736000 1 1 1 
C 4.647805922 10.733648000 6.670736000 1 1 1 
C 4.647805922 16.100472000 6.670736000 1 1 1 
C 4.647805922 18.783884000 6.670736000 1 1 1 
C 6.971708882 12.075354000 6.670736000 1 1 1 
C 6.971708882 14.758766000 6.670736000 1 1 1 
C 6.971708882 6.70853 6.670736000 1 1 1 
C 6.971708882 20.12559 6.670736000 1 1 1 
C 9.295611843 8.050236000 6.670736000 1 1 1 
C 9.295611843 10.733648000 6.670736000 1 1 1 
C 9.295611843 16.100472000 6.670736000 1 1 1 
C 9.295611843 18.783884000 6.670736000 1 1 1 
C 11.619514804 6.70853 6.670736000 1 1 1 
C 11.619514804 12.075354000 6.670736000 1 1 1 
C 11.619514804 14.758766000 6.670736000 1 1 1 
C 11.619514804 20.12559 6.670736000 1 1 1 
C 13.943417765 8.050236000 6.670736000 1 1 1 
C 13.943417765 10.733648000 6.670736000 1 1 1 
C 13.943417765 16.100472000 6.670736000 1 1 1 
C 13.943417765 18.783884000 6.670736000 1 1 1 
C 16.267320726 12.075354000 6.670736000 1 1 1 
C 16.267320726 14.758766000 6.670736000 1 1 1 
K_POINTS automatic
7 7 1 0 0 0


Dr. Fedai Inanir
Rize University
Deparment of Physics
Rize
Turkey



  
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[Pw_forum] GIPAW and spin-density maps

2009-12-14 Thread Gregor Mali 
Dear Paolo,

Thank you for the explanation and the suggestion.

Gregor
 

> -Original Message-
> From: pw_forum-bounces at pwscf.org 
> [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
> Sent: 12. december 2009 15:00
> To: PWSCF Forum
> Subject: Re: [Pw_forum] GIPAW and spin-density maps
> 
> 
> On Dec 9, 2009, at 9:01 , Gregor Mali wrote:
> 
> > Are these reconstructed wavefunctions saved and can they be used by 
> > postprocessing routines to generate spin-density maps?
> 
> reconstructed wavefunctions are not saved, and not even 
> calculated, AFAIK, because they consist of two pieces: a 
> "smooth" part, expanded into plane waves, and an 
> "augmentation part", defined on radial grids, centered around 
> the nuclear positions. The info needed to reconstruct 
> all-electron orbitals is available, though.
> 
> Currently it is possible to plot reconstructed charge 
> densities using PAW (courtesy of Lorenzo) (PAW, not GIPAW), 
> but you need a very dense FFT grid to get decent plots.
> 
> Paolo
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine via 
> delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, 
> fax +39-0432-558222
> 
> 
> 
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