[Pw_forum] k point convergence of dielectric properties

[dario rocca]

Dear Users
I have an issue related to the convergence of the static dielectric  matrix
using the PH code. I have performed calculations
on bulk silicon using different k point meshes and I have obtained the
following results:

k grid  diagonal component of  number of k points in
 the dielectric tensor   the irreducible
Brillouin zone

4*4*4   23.6683500658
 6 *6*616.297485614   16
8 *8*8  14.044830694   29
10 *10*10 13.288531964 47
12*12*12  13.029602882 72
16 *16*16 12.908820645145
20 *20*20 12.894538380256

k grid+ 1 1 1 shift  diagonal component of  number of k
points in
the dielectric tensor
the irreducible Brillouin zone

4*4*4  13.840844632
  10
6*6*6
12.997009732   28
8*8*8
12.903849607   60
10*10*10   12.893711596
110
12*12*12   12.892685597
182
16*16*16   12.892482798
408
20*20*20   12.892537346
770

I was surprised of the improvement in the convergence due to the shift of
the grid. I don't think this is related to the number of k points
in the IBZ (at least not exclusively).
I have observed a similar behavior in diamond.
The ground state energy convergence also benefits from the shift, but the
improvement is not so striking.
Does someone has any hint on why the shift of the grid improves the
calculation of the dielectric properties of silicon?
Thanks a lot
Dario Rocca, dept. of chemistry, UC Davis
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[Pw_forum] possible bug in scatter_forw.f90

[Manoj Srivastava]

Any follow ups on the message below? Alexander? 

Regards, 
Manoj
On Wed, 8 Oct 2008, Manoj Srivastava wrote:

> 
> 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] mkl

[lan haiping]

i think you can find related docs at intel's website
just using google to reach this site

On Thu, Oct 9, 2008 at 7:38 PM, ha salem  wrote:

> dear users
> I have problem with intel mkl
> I want some help for mkl installation
> I get this error undefine refrence
> thank you
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
Hai-Ping Lan
Department of Electronics ,
Peking University , Bejing, 100871
lanhaiping at gmail.com, hplan at pku.edu.cn
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[Pw_forum] unit of the polarization

[alan chen]

Dear PWSCF users,
 I have a question about the polarization unit which has confused me for
a long time.
 The atomic unit of electric field is: e/a0^2 where 'e' is the electron
charge and a0 is the Bohr radius. The unit of polarization (i.e. dipole per
unit volume) should have the same unit as electric field. However from the
source code c_phase_field.f90(version4.0.2), the output of dipole per cell
has a factor sqrt(2) which is the electron in the Ry units. So 'e' becomes
sqrt(2).
Then if I want to calculate P/E which is dimensionless, shall I convert
the output of P into P/sqrt(2). Note when we input the electric field E, E
is in the atomic unit, i.e. 'e' is not converted into sqrt(2).
I am just confused that since you use atomic unit, why you explicitly
convert 'e' into sqrt(2) rather than implicitly retain it in the unit?

Hanghui Chen
Department of Physics,
Yale University
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[Pw_forum] elf calculation with USPP

[Axel Kohlmeyer]

On Thu, 9 Oct 2008, ski2 at mail.uh.edu wrote:

SH> Dear all,
SH> 
SH> When I did ELF calculation, I got the message in the out file as the 
following:
SH> 
SH>  Calling punch_plot, plot_num =?? 8
SH>  Message from routine do_elf:
SH>  elf + US not fully implemented
SH>  Writing data to file? elf
SH> 
SH> Does this mean the elf data were incompletely calculated? 

yes! 

what else? the message is pretty obvious, isn't it?

please see the mailing list archives for previous responses
to the same question that give more details.

cheers,
   axel.

SH> 
SH> Please let me know.
SH> 
SH> Best Wishes,
SH> Sang-Hwan (postdoc)
SH> 
SH> 
SH> 
SH> Department of Chemistry
SH> University of Houston
SH> 136 Fleming Building
SH> Houston, TX 77204-5003
SH> 

-- 
===
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
===
If you make something idiot-proof, the universe creates a better idiot.

[Pw_forum] Phonon partial density of state

[陳 少華]

Dear Prof. Eyvaz Isaev,

I also want to calculate phonon partial DOS.
Could I have one ?
Thank you very much.

Max

Candidate of Doctor
Physics department, National Taiwan University, Taipei, Taiwan



--- 08/10/7 (???)?Eyvaz Isaev  ???

> ???: Eyvaz Isaev 
> ??: Re: [Pw_forum] Phonon partial density of state
> ???: "PWSCF Forum" 
> ??: 2008 10 7 ??? ?? 8:26
> Hi,
> 
> I will send you the code.   
> 
> Bests,
> Eyvaz.
> 
> ---
> Prof. Eyvaz Isaev, 
> Theoretical Physics Department, Moscow State Institute of
> Steel & Alloys, Russia, 
> Department of Physics, Chemistry, and Biology (IFM),
> Linkoping University, Sweden 
> Condensed Matter Theory Group, Uppsala University, Sweden 
> Eyvaz.Isaev at fysik.uu.se, isaev at ifm.liu.se,
> eyvaz_isaev at yahoo.com
> 
> 
> --- On Tue, 10/7/08, babderre at physics.auth.gr
>  wrote:
> 
> > From: babderre at physics.auth.gr
> 
> > Subject: [Pw_forum] Phonon partial density of state
> > To: pw_forum at pwscf.org
> > Date: Tuesday, October 7, 2008, 3:13 PM
> > Dear pwscf users,
> > 
> >  I want to calculate phonon partial density of state.
> >  Could you please tell me how to calculate them?
> > 
> > thanks in advance!
> > belabbes.
> > http://parsem.physics.auth.gr/belabbes.htm
> > 
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> 
> 
>   
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


  
__
?Yahoo!??2.0? http://tw.mg0.mail.yahoo.com/dc/landing

[Pw_forum] phonon error

[zahra sadat naghavi]

Dear everybody
I checked both approches : doing nscf run and puttin option lnscf=.true. in 
ph.in
but I have ?
?from phq_readin : error # 9
 k-points are odd
for lnscf=true
and  from phq_init : error # 1?
? ?? wrong order of k points
when I run nscf file 
in a point other than gamma.
I dont know what should I?do !


  
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[Pw_forum] Compiling problem on itanium2 bull cluster

[Guido Roma]

Dear Federico,

maybe you already solved the problem in the meanwhile, anyway:
I just compiled the 4.0.2 version (pw and pp) with the compiler versions 
10.1.011.
You can switch to them on platine by:
module switch intel/cc/9.1.049 intel/cc/10.1.011
module switch intel/fc/9.1.045 intel/fc/10.1.011
However I had compiled (and used) the 4.0.1 with the previous compiler 
versions that you mention without any problem.

Guido


Federico Iori wrote:
> oookey!
>
> thanks so much for the advice.
> Btw, as Lorenzo pointed out i didn't  specified the compiler. I'm gonna 
> do now:
>
> FC intel 9.1.045
> CC intel 9.1.049
>
> but i have also to add that:
>
> espresso_4.0 doesnt give any problems, nor with make pw nor with make pp
>
> while the espresso_4.0.1 and the next one espresso_4.0.2 give the same 
> problem i described before.
>
> well...let me try now with the option -no-ipo suggested before.
> i will tell you. and also i will communicate this error to the CCRT guys.
>
> thanks to everybody!
>
>
>
> Axel Kohlmeyer wrote:
>   
>> On Mon, 6 Oct 2008, Federico Iori wrote:
>>
>> FI> Dear all.
>>
>> dear federico!
>>  
>> FI> I was compiling my Pwscf on this machine (PLATINE the common name)
>>
>> [...]
>>
>> FI> *fortcom: Severe: **Internal compiler error: internal abort** Please 
>> report
>> FI> this error along with the circumstances in which it occurred in a 
>> Software
>> FI> Problem Report.  Note: File and line given may not be explicit cause of 
>> this
>> FI> error.
>> FI> 
>> FI> ifort: error: problem during multi-file optimization compilation (code 3)
>>
>> [...]
>>
>> FI> doing the ./configure everything seems to work perfectly.
>> FI> Then the make pw step works perfectly.
>> FI> But in the end i cant compile the pp or pwall stuff.
>> FI> 
>> FI> What do you suggest me to do? Should I bother you or directly the
>> FI> technicians in the CCRT centre??
>>
>> as stated here many times before: an internal compiler error
>> is a bug in the _compiler_, not the application. given the 
>> hardware configuration that you describe, it is very likely that 
>> you have a broken intel compiler and you need to update it to 
>> the latest patchlevel. this is a quite common problem. 
>>
>> i also strongly advise to run tests with the compiled executables,
>> as there are very high chances that those are miscompiled. these
>> days, a successful compilation does not mean, that you have a
>> correctly working executables. the itanium architecture is quite
>> notorious there, since the compiler has to do more work compared
>> to other architectures.
>>
>> cheers,
>>axel.
>>
>>
>>
>> FI> Thanks so much in advance!
>> FI> federico iori
>> FI> 
>> FI> 
>> FI> 
>>
>>   
>> 
>
>
>   

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[Pw_forum] About LDA+U

[wangqj1]

 
 Dear Mansoureh

  I have not got U for this system ,So I want to caculate it .Can you give 
some advice and examples ? Thank you !
 
 
 
 
 
 
 Dear Wang
have you got U for this system?or do you want to calculate it?
Mansoureh

>
>  Dear pwscf users
>
> I want to do some LDA+U caculations of Mn adoped ZnO, but I don't know
> how to set
>
> the parameter of Hubbard_U(I) , *Does anyone know the Hubbard U parameter
> of ZnO and Mn ?*
> *   *
>  *Any help will be greatly appreciated.*
> **
>
> Sincerely.
>
> Wang
> **
>
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[Pw_forum] elf calculation with USPP

[s...@mail.uh.edu]

Dear all,

When I did ELF calculation, I got the message in the out file as the following:

 Calling punch_plot, plot_num =?? 8
 Message from routine do_elf:
 elf + US not fully implemented
 Writing data to file? elf

Does this mean the elf data were incompletely calculated? 

Please let me know.

Best Wishes,
Sang-Hwan (postdoc)



Department of Chemistry
University of Houston
136 Fleming Building
Houston, TX 77204-5003
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[Pw_forum] About LDA+U

[Sushil Auluck]

hi,
in a recent paper on LiMnO2 (doi:10.10.1016/j.jallcom.2008.06.123)
the authors claim that U for Mn is between 4-5 eV. in their own work
they varied it from 3-6 eV and finally settled for 4.5 e.V
U is calculated using a supercell approach..
s.auluck

>
>  Dear Mansoureh
>
>   I have not got U for this system ,So I want to caculate it .Can you
> give some advice and examples ? Thank you !
>
>
>
>
>
>
>  Dear Wang
> have you got U for this system?or do you want to calculate it?
> Mansoureh
>
>>
>>  Dear pwscf users
>>
>> I want to do some LDA+U caculations of Mn adoped ZnO, but I don't
>> know
>> how to set
>>
>> the parameter of Hubbard_U(I) , *Does anyone know the Hubbard U
>> parameter
>> of ZnO and Mn ?*
>> *   *
>>  *Any help will be greatly appreciated.*
>> **
>>
>> Sincerely.
>>
>> Wang
>> **
>>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>


...
Prof. Sushil Auluck  Phone:+91-512-6797092/6148
Department of Physics  +91-512-6798177(Home)
Indian Institute of Technology   Cell :+91-9305548667
Kanpur 208016 (UP)   Fax  :+91-512-6790914
IndiaE-mail:sauluck at iitk.ac.in
 ...:sauluck at gmail.com
http://www.iitk.ac.in/phy/People/phy_facvis.html
http://www.iitk.ac.in/phy/New01/profile_SA.html
...
~

[Pw_forum] About LDA+U

[Nicola Marzari]

Paolo Giannozzi wrote:
> wangqj1 wrote:
> 
>> Does anyone know the Hubbard U parameter of ZnO and Mn ?
> 
> for what is worth: for Mn a "typical" U parameter is in
> the order of 4eV
> 
> Paolo

Dear Wangqj1,

as a side note to Paolo's comments:

1) the value of U is fairly sensitive to the oxidation state of
the pseudopotential - so the same element, generated with different
reference atomic configurations (e.g. neutral, +1, +2.5, etc...)
would give fairly different U, as calculated according to the
procedure of Cococcioni and de Gironcoli, PRB 2005. We have an
example in the appendix of Kulik and Marzari JCP 129 134314 (2008).

2) the U implemented in PWSCF is more like a U-J, so you might
want even more care in comparing this with other published results.

My own comment is that the numerical value of U shouldn't be
given too much importance. What is important is stating what is the
the analytic shape of the Hubbard term (e.g. PWSCf adopts the C&dG PRB
2005 rotationally-invariant functional), and agreeing that, for
a given structure, for a given electronic-structure configuration,
and for a given pseudopotential, the linear-response procedure
gives us a well-defined, first-principles U to use.

Last - extra-care should be paid to the fact that some of the 
pseudopotentials in the PWSCF database have non-normalized atomic 
wavefunctions - I've lost track of what is the latest status on
this (Matteo, Heather - can you comment ?) but I believe
norm-atomic would fix that automatically.

Best,

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] About LDA+U

[Paolo Giannozzi]

Nicola Marzari wrote:s:

> Last - extra-care should be paid to the fact that some of the 
> pseudopotentials in the PWSCF database have non-normalized 
> atomic  wavefunctions 

fixed in the CVS version (at least based on the annoying
messages that are issued when non-normalized atomic
wavefunctions are found)

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

[Pw_forum] Changelogs

[Dmitry Korotin]

Dear Paolo,
It would be nice if I see something intermediate between data produced
by cv2html.pl and data posted by you:

> - 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 ...

Anyway, I have seen this changelog for the first time in you e-mail.
May be I should subscribe for some special mailing-list to receive it?

Dear Stefano,
> 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
Some time ago I modified ESPRESSO-3.0 to implement construction of
atomic-like Wannier-functions and generation of LDA Hamiltonian on
Wannier basis set. My code was far from perfect but it works nice. Now
I am trying to understand a need to rewrite my code for ESPRESSO-4.0.2
and to realize the amount of changes that I should make for this
purpose. I want to know how deep ESPRESSO source have changed.

Dear Lorenzo,
thank you for your information (and thank you for a brilliant
pseudopotential-presentation that I have found on your homepage).


Best regards,
Dmitry Korotin

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

[Pw_forum] Changelogs

[Axel Kohlmeyer]

On Thu, 9 Oct 2008, Dmitry Korotin wrote:

dear dmitry,

DK> > 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
DK> Some time ago I modified ESPRESSO-3.0 to implement construction of
DK> atomic-like Wannier-functions and generation of LDA Hamiltonian on
DK> Wannier basis set. My code was far from perfect but it works nice. Now
DK> I am trying to understand a need to rewrite my code for ESPRESSO-4.0.2
DK> and to realize the amount of changes that I should make for this
DK> purpose. I want to know how deep ESPRESSO source have changed.

_no_ form of changelog will _ever_ be able to tell you that.
in fact, what you'd need to know would be even more detailed.
however, with a publically accessable cvs you can do it yourself.
rather than looking at the changelogs for the whole package,
i would suggest to have a look of the individual changelogs 
for the files that you had to modify and the modules that you
import. after identifying the "interesting" commits you can
then create diff files (prefereably with context, i.e. diff -u
or diff -c) to see what was changed in particular and how this
would affect your code.

an interesting tool that can be helpful in this regard is
a program called "cvsps" that will combine detailed changelog
and diffs into patchsets and one can generate diffs for patch
sets that correlate to groups of commits.

cheers,
   axel.

DK> 
DK> Best regards,
DK> Dmitry Korotin
DK> 
DK> Ph. D. Student,
DK> Institute of Metal Physics
DK> S. Kovalevskaya, 18
DK> 620041 Ekaterinburg GSP-170
DK> Russia
DK> ___
DK> Pw_forum mailing list
DK> Pw_forum at pwscf.org
DK> http://www.democritos.it/mailman/listinfo/pw_forum
DK> 

-- 
===
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323
tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel: 1-215-898-5425
===
If you make something idiot-proof, the universe creates a better idiot.

[Pw_forum] About LDA+U

[Paolo Giannozzi]

wangqj1 wrote:

> Does anyone know the Hubbard U parameter of ZnO and Mn ?

for what is worth: for Mn a "typical" U parameter is in
the order of 4eV

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

[Pw_forum] Problem regarding raman calculation

[Arun Kumar Manna]

  Dear Users,
   Is it possible to get raman tensors at k-points other that
  gamma point?. If possibe, could you please tell me how to modify $inputph
  file for ph.x?.

  Thanks
   Arun










> Send Pw_forum mailing list submissions to
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>
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> or, via email, send a message with subject or body 'help' to
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>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>1. Changelogs (Dmitry Korotin)
>2. Re: Changelogs (Lorenzo Paulatto)
>3. compiling HELPDOC (Nicola Marzari)
>4. about relaxation (meghdad saeedian)
>5. problems in phonons calculations (hania djani-ait aissa)
>6. Re: compiling HELPDOC (Lorenzo Paulatto)
>7. Re: problems in phonons calculations (Lorenzo Paulatto)
>8. Re: Changelogs (Stefano Baroni)
>
>
> --
>
> Message: 1
> Date: Wed, 8 Oct 2008 13:59:36 +0600
> From: "Dmitry Korotin" 
> Subject: [Pw_forum] Changelogs
> To: "PWSCF Forum" 
> Message-ID:
>   <166cd7c60810080059w77ff4824mf7e83ab770515dd7 at mail.gmail.com>
> Content-Type: text/plain; charset=UTF-8
>
> 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
>
>
> --
>
> Message: 2
> Date: Wed, 08 Oct 2008 09:24:32 +0200
> From: Lorenzo Paulatto 
> Subject: Re: [Pw_forum] Changelogs
> To: PWSCF Forum 
> Message-ID: <48EC6030.4030907 at sissa.it>
> Content-Type: text/plain; charset=ISO-8859-15
>
> 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/
>
>
>
>
> --
>
> Message: 3
> Date: Wed, 08 Oct 2008 11:49:21 +0300
> From: Nicola Marzari 
> Subject: [Pw_forum] compiling HELPDOC
> To: PWSCF Forum 
> Message-ID: <48EC7411.8050307 at mit.edu>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
>
> 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
>
>
> --
>
> Message: 4
> Date: Wed, 8 Oct 2008 01:44:00 -0700 (PDT)
> From: meghdad saeedian 
> Subject: [Pw_forum] about relaxation
> To: pw_forum at pwscf.org
> Message-ID: <719081.81629.qm at web31403.mail.mud.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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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> --
>
> Message: 5
> Date: Wed, 8 Oct 2008 09:07:56 +
> From: hania djani-ait aissa 
> Subject: [Pw_forum] problems in phonons calculations
> To

[Pw_forum] about the calculation of partial Raman

[li niu]

Hello pwscf users,
I am doing Raman calculation on boron doped diamond by second-order response 
method, as described in example 15. I used the dynmat.x code
to obtain Raman cross sections. Now I want to perform a Raman projected 
  on specific atoms (partial Raman), but don't know how to do?  Any suggestions 
would be appreciated!
   
   thanks
   
  Li Niu
Harbin Institue of Technology 
China


   
-
 
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[Pw_forum] About LDA+U

[Matteo Cococcioni]

I just confirm that the bug was fixed by Stefano de Gironcoli few months 
ago. so in the cvs version (maybe also in the latest releases)
norm-atomic should not be needed anymore. As far as I remember the code 
also prints at the beginning of the output few lines saying
that it's normalizing the atomic wavefunctions of the pseudo.

Matteo


Paolo Giannozzi wrote:
> Nicola Marzari wrote:s:
>
>> Last - extra-care should be paid to the fact that some of the 
>> pseudopotentials in the PWSCF database have non-normalized atomic 
>> wavefunctions 
>
> fixed in the CVS version (at least based on the annoying
> messages that are issued when non-normalized atomic
> wavefunctions are found)
>
> Paolo
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>   

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[Pw_forum] about the calculation of partial Raman

[Paolo Giannozzi]

li niu wrote:

> I am doing Raman calculation on boron doped diamond by second-order 
> response method, as described in example 15. I used the dynmat.x code
> to obtain Raman cross sections. Now I want to perform a Raman projected
> on specific atoms (partial Raman), but don't know how to do?  

you have Raman coefficients for each single atom: what do you mean by
"Raman projected on specific atoms (partial Raman)"?

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

[Pw_forum] Changelogs

[Paolo Giannozzi]

Dmitry Korotin wrote:

> It would be nice if I see something intermediate between data
> produced by cv2html.pl and data posted by you:

sure it would be nice, but it would also take a lot of time

> Anyway, I have seen this changelog for the first time in you e-mail.
> May be I should subscribe for some special mailing-list to receive it?

a not-so-special mailing list: pw_users at pwscf.org, containing
(sparse) announcements about quantum-espresso:
http://www.democritos.it/pipermail/pw_users/
Mailing lists will move to a new server, by the way, so there
might be some "reshuffling" of mailing lists soon

> Some time ago I modified ESPRESSO-3.0 to implement construction of
> atomic-like Wannier-functions and generation of LDA Hamiltonian on
> Wannier basis set. My code was far from perfect but it works nice.
> Now I am trying to understand a need to rewrite my code for ESPRESSO-4.0.2
> and to realize the amount of changes that I should make for this
> purpose. I want to know how deep ESPRESSO source have changed.

The core of quantum-espresso doesn't change much and not often,
but v3.0 was released 3 years ago, so it is very likely that you
need to change something. It also depends a lot on how you wrote
your code and how tightly bound it is to the q-e code. Also note
that there is quite a lot of Wannier-related stuff in q-e now.

We hope to have soon in place a server where add-ons and
contributions to q-e are posted and developed. This should
solve problems like yours.

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

[Pw_forum] Problem regarding raman calculation

[Stefano Baroni]

phonon modes are only Raman active at q=0 (more exactly, at very small  
q)
Exercise: WHY?
SB

PS: your e-mail contained several kbytes of (undeleted) garbage:  
please, take the time to remove them the next time you post


On Oct 9, 2008, at 7:57 AM, Arun Kumar Manna wrote:

>
>  Dear Users,
>   Is it possible to get raman tensors at k-points other that
>  gamma point?. If possibe, could you please tell me how to modify  
> $inputph
>  file for ph.x?.
>
>  Thanks
>   Arun


---
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] mkl

[ha salem]

dear users
I have problem with intel mkl
I want some help for mkl installation
I get this error undefine refrence
thank you