[Pw_forum] Changelogs

[Paolo Giannozzi]

Dmitry Korotin wrote:

> Does some rigid list of changes in QE between versions 3.2 
> and 4.0 or 4.0.1 and 4.0.2 exists? I prefer one created by
> a human, not a computer.  Does the cv2html.pl script the only
> possibility to get such kind of information?

the list is created by the computer, but the information that
is listed is written by humans (and it shows). If you are looking
for a less verbose list of changes, the message announcing the
new release contained this list (admittedly not very verbose):

- Better scalability on massively parallel machines: more arrays are
   distributed and processed in parallel, thus removing CPU and memory
   bottlenecks - CP has been demonstrated to run on up to 4000 processors

- Projector Augmented Wave (PAW) is implemented

- Calculation of NMR chemical shifts using GIPAW (Gauge-Independent PAW)

- Inclusion of the Wannier90 code (http://www.wannier.org/) for
   calculation of maximally localized Wannier functions

- Many other minor improvements: cleanup, porting to new architectures,
   many bugs fixed (and new bug opportunities added: please help
   debugging!)

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] problems in phonons calculations

[Paolo Giannozzi]

Lorenzo Paulatto wrote:

> I don't know why this is happening, but if you leave an empty line
> before &inputph it should not happen anymore:

the title of the job is read from the first line of the input file.
This is documented.

Paolo
-- 
Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] Changelogs

[Dmitry Korotin]

Dear QE developers,

Does some rigid list of changes in QE between versions 3.2 and 4.0 or
4.0.1 and 4.0.2 exists? I prefer one created by a human, not a
computer. Does the cv2html.pl script the only possibility to get such
kind of information?

--
Best regards,
Dmitry Korotin

Ph. D. Student,
Institute of Metal Physics
S. Kovalevskaya, 18
620041 Ekaterinburg GSP-170
Russia

[Pw_forum] Changelogs

[Stefano Baroni]

Dear Dmitry:

>
> Does some rigid list of changes in QE between versions 3.2 and 4.0 or
> 4.0.1 and 4.0.2 exists?

what is a "rigid" list? one written steel? ;-)

> I prefer one created by a human, not a
> computer.

computers are there to do what is presumably too boring for a human to  
do

> Does the cv2html.pl script the only possibility to get such
> kind of information?

if you tell us what kind of info you need, and for what purpose, it  
would probably be easier for somebody willing to help to do so

cheers - Stefano

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html






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[Pw_forum] problems in phonons calculations

[Lorenzo Paulatto]

hania djani-ait aissa ha scritto:
Dear Hania,
I don't know why this is happening, but if you leave an empty line
before &inputph it should not happen anymore:

cat > bto.phG.in << EOF

&inputph
tr2_ph=1.0d-14,
prefix='bto',
epsil=.true.,
amass(1)=208.98,
amass(2)=47.86,
amass(3)=15.99,
outdir='$TMP_DIR/',
fildyn='bto.dynG',
/
0.0 0.0 0.0
EOF


bye

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

[Pw_forum] compiling HELPDOC

[Nicola Marzari]

Dear All,

I have a problem in compiling HELPDOC (this is the new way
in which INPUT_XX are created, from .def files).

I have tcl and tcllib installed under fedora core 8, but when
I "make" it, it complains that "can't find package tclu 0.9" .

Note that I also have libxslt - the only thing missing is
xsltproc (yum xsltproc, as suggested in the README, complains
that no package with that name exists).

Thanks,

nicola

-- 
-
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

[Pw_forum] possible bug in scatter_forw.f90

[Manoj Srivastava]

Dear All, 
 Is any body familiar with the scatter_forw.f90 subroutine of PWCOND? I
think there is a bug in this subroutine at the place where you calculate
intw2, which is z integration of nonlocal wavefunction with beta function.
I have looked up the necessary formulae in the Choi & Ihm's paper (PRB 59,
2267, Jan 1999). In the paper, nonlocal wavefunction has 3 terms, one of
which contains beta function, say W. The other two parts dont have any W
in them, rather they are just plane wave solution. (Please have a look at
equation 24 and 26 of the paper ). So, when we are doing z integration of
nonlocal wavefunction with beta function W, we should have three terms,
one of which should contain two W, but rest should just have one W. On the
other hand in the code all three terms contain two beta functions!!
(please have a look at line 228 of scatter_forw.f90). I am wondering if my
understanding is right? 
I have one more question in the later part of the same subroutine. What
does the lapack subroutine 
ZGESV(2*n2d,2*n2d+norb*npol,amat,2*n2d,ipiv,xmat,2*n2d,info)
do? 
I tried to look it up and i got the idea that it is trying to solve 
amat*x=xmat, with amat and xmat known and x unknown, and at the end of
calculation it stores x in xmat. 
so, basically it does--  x=[(amat)^(-1)]*xmat. Am i right? So, it changes
the structure of xmat from what is defined in 'constructs matrices'
part. Is it correct? 
Also, afterwards in this code where  it 'rotates integrals' is not very
clear to me. 
Could somebody please tell me in little detail, what is going on
here? Also, is this subroutine written just on the basis of Choi and Ihm
paper, or are there more reference to it? If yes, would someone mind
mentioning them? 

Regards, 
Manoj Srivastava 
Physics Graduate Student 
University of Florida, 
Gainesville,FL, USA

[Pw_forum] compiling HELPDOC

[Lorenzo Paulatto]

Nicola Marzari ha scritto:
> I have tcl and tcllib installed under fedora core 8, but when
> I "make" it, it complains that "can't find package tclu 0.9" .
>   
Hi Nicola,
tclu is part of QE-GUI, if you have downloaded it from cvs you have to
do an "update -dP" to get the GUI files.

I hope it is enough

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

[Pw_forum] Changelogs

[Lorenzo Paulatto]

Dmitry Korotin ha scritto:
> Does some rigid list of changes in QE between versions 3.2 and 4.0 or
> 4.0.1 and 4.0.2 exists? I prefer one created by a human, not a
> computer. Does the cv2html.pl script the only possibility to get such
> kind of information?
>   
Dear Dmitry,
yes and no, it is indeed the only rigid list, but there are other ways
to see what has happened to the code:
1. you can see how the BUGS file has been changed to check which serious
bugs have been fixed

2. you can check which wanted features have been added by monitoring the
changes in the TODO file:


regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/

[Pw_forum] code calculating the linear thermal expansion

[明文美]

Dear all :
 
   I want to investigate the temperature effect on lattice constant.Does anyone 
have 
the code calculating following qualities.
--Gruneisen parameter
--the linear thermal expansion
--correction bulk modulus
 
please send me a copy of the code
 
Thanks very much .

 
Best wishes
 
Ming Wenmei
 

Condensed matter physics,Institute of Physics
Chinese Academy of Sciences
P.O.Box 603 Beijing
China

 
 
_
??
http://im.live.cn/Share/18.htm
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[Pw_forum] problems in phonons calculations

[hania djani-ait aissa]

Dear all,
I am trying to calculate phonon at Gamma for insulator material with 38 atoms 
/cell. I have got this error message:
Program PHONONv.3.2.3  starts ... Today is  7Oct2008 at 19: 3:42  
Ultrasoft (Vanderbilt) Pseudopotentials 
%%  
   from phq_readin : error # 1 reading inputph namelist 
%%  
   stopping ...
I tried to figure out by checking several times, but it seems i am missing 
something...
thanks a lot for any help.
 Hania Djani-Ait Aissa
Centre for Development of Advanced Technologies,
Algiers, Algeria
 
here my input file:
# self-consistent calculationcat > bto.scf.in << EOF &controlcalculation  = 
'scf'restart_mode = 'from_scratch'pseudo_dir   = '$PSEUDO_DIR/'
outdir   = '$TMP_DIR/' / &systemibrav=7celldm(1)=7.294,
celldm(3)=8.557,nat=19ntyp=3nbnd=84ecutwfc=25.0
ecutrho=180.0, / &electronsconv_thr = 1e-6,mixing_beta=0.2, 
/ATOMIC_SPECIES  
  Bi208.98083-Bi-ca-d-vgrp_ji.uspp.UPF  Ti47.867
Ti.pz-sp-van.UPF  O 15.9994   O.pz-van_ak.UPF ATOMIC_POSITIONS Bi 
0. 0. 0.561 Bi 0. 0. 7.994 Bi 0. 
0. 1.812 Bi 0. 0. 6.744 Ti 0. 0. 3.208 
Ti 0. 0. 5.347 Ti 0. 0. 4.2785 O  0.5000 
0. 0. O  0. 0.5000 0. O  0.5000 0. 
2.138 O  0.5000 0. 6.417 O  0. 0. 3.774 O  
0. 0. 4.782 O  0. 0. 2.745 O  0. 
0. 5.811 O  0.5000 0. 0.968 O  0.5000 0. 7.587 
O  0. 0.5000 0.968 O  0. 0.5000 7.587 K_POINTS 
{automatic}  5 5 5 1 1 1EOF$ECHO "  running self-consistent calculation in 
BTO...\c"$PW_COMMAND < bto.scf.in > bto.scf.out$ECHO " done"# phonon 
calculation at Gammacat > bto.phG.in << 
EOF&inputphtr2_ph=1.0d-14,prefix='bto',epsil=.true.,amass(1)=208.98,amass(2)=47.86,amass(3)=15.99,outdir='$TMP_DIR/',fildyn='bto.dynG',/0.0
 0.0 0.0EOF$ECHO "  running the phonon calculation at Gamma...\c"$PH_COMMAND < 
bto.phG.in > bto.phG.out$ECHO " done"
  
 
_
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[Pw_forum] Should I scrap the nonanalytic part of DM in electroded thin films?

[Stefano Baroni]

Dear Serge:

>
> I understand that in bulk calculations the dynamical
> matrices at small q are split into analytic and
> nonanalytic parts, with the latter accounting for the
> effects of macroscopic electric field. However, if
> we want to study phonons in a model representing an
> electroded thin film instead of a bulk crystal (i.e.,
> the electrodes are not explicitly included in such a
> calculation), we should assume that such an electric
> field will be screened out by the free charges and
> its influence onto ionic vibrations should not be
> considered.
>
> I am under an impression that to achieve this in pwscf
> I need to block the calls to nonanal(...) subroutine
> in dynmat and matdyn, while leaving everything else
> intact. Would this work out or could it possibly be not
> as trivial as I imagine it?

I am afraid it is indeed not as trivial as you imagine it ... I am no  
longer familiar with the guts of the code, but the only thing the code  
can possibly do is to make the phonons calculated at q=0 equal to the  
values that the phonon branches would have in the long-wavelength  
limit (and those depend in a non trivial way on the combination of  
wavevector/polarization, because of the long range character of the  
Coulomb interaction). I think that, in the presence of free carriers,  
the results of the code are in principle correct whenever the phonon  
wavelength is smaller that the screening length. At q=0 just setting  
the effective charges equal to zero (which is what you would  
presumably get by commenting out some appropriate routine calls)  
should do the job, but you would then get frequencies that are  
inconsistent with those calculated at finite q. To get fully  
consistent results, I think that screening from free carriers should  
be explicitly accounted for in the calculation of the dynamical  
matrix. Possible, but "not as trivial as one could imagine".

Cheers - stefano

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
http://www.sissa.it/~baroni / [+39] 040 3787 406 (tel) -528 (fax) /  
stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale  
de la pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html






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[Pw_forum] about relaxation

[meghdad saeedian]

Hi everyone
trying to relax my case(a large one with 24 atoms per cell) i get the famous 
error? message:
"not orthogonal oporation"
i do? use the symmetry-conserving Wentzecovic algorithm.
so what's the point?
Thanks for any comment.





  
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[Pw_forum] Should I scrap the nonanalytic part of DM in electroded thin films?

[Nicola Marzari]

Dear Serge,


fascinating question. Not sure about the answer - I'll
ramble a bit here.

Let's see - if we go from the bulk to a thin film (let's
forget the shortcircuiting for a moment) what should happen
is that the 2 TO phonons that were degenerate should now split
in TOpara and TOperp, depending if the modes are perpendicular
or parallel to the thin film.

Would the LO and the TOpara be degenerate ? I think not, for
a suspended thin film, since in the limit of q going to 0 (q of
course now lives in 2d, not in 3d), for a LO mode, you would
still create a dipole per unit cell, i.e. an additional energy
density.

Would contacting this with a metal change what's happening ?
Well, I guess it there were  screening, probably, with the
LO mode dropping down - in case of perfect screening,
becoming degenerate with TOpara. In that case, I presume dropping
the nonalaytic term would do the trick, as you suggest.

Still, I cannot see perfect screening happening, in general -
it will depend on the metal/insulator contact, the thickness, etc...
So you might actually try some calculations in which you keep 
everything, and do a sandwich of real metal and real ionic material ?

I'd be curious to know what people think about Serge's question.

nicola



Serge Nakhmanson wrote:
> Dear All,
> 
> A small question to those of you with expertise in
> phonon calculations of ionic crystals.
> 
> I understand that in bulk calculations the dynamical
> matrices at small q are split into analytic and
> nonanalytic parts, with the latter accounting for the
> effects of macroscopic electric field. However, if
> we want to study phonons in a model representing an
> electroded thin film instead of a bulk crystal (i.e.,
> the electrodes are not explicitly included in such a
> calculation), we should assume that such an electric
> field will be screened out by the free charges and
> its influence onto ionic vibrations should not be
> considered.
> 
> I am under an impression that to achieve this in pwscf
> I need to block the calls to nonanal(...) subroutine
> in dynmat and matdyn, while leaving everything else
> intact. Would this work out or could it possibly be not
> as trivial as I imagine it?
> 
> Would appreciate your comments,
> 
> Serge
> 


-- 
-
Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu