[Pw_forum] Pw_forum Digest, Vol 36, Issue 34

Mon Jun 14 10:48:39 CEST 2010

Dear All,
I want to calculate the cohesive energy of graphite, I have total energy of
graphite its around -11.39 Ryd.
How can i calculate this.
Sincerely
Thaneshwor Prashad Kaloni
S N Bose National Centre for basic Sciences
Kolkata Indai

On Mon, Jun 14, 2010 at 12:44 PM, <pw_forum-request at pwscf.org> wrote:

> Send Pw_forum mailing list submissions to
>        pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>        http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>        pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>        pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. k_points (raheleh vaziri)
>   2. Re: k_points (xirainbow)
>   3. not able to install espresso (vicky singh)
>   4. PP for Rhenium (vicky singh)
>   5. Re: not able to install espresso (Paolo Giannozzi)
>   6. Re: PP for Rhenium (Paolo Giannozzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Sun, 13 Jun 2010 03:22:56 -0700 (PDT)
> From: raheleh vaziri <mahkameh_va at yahoo.com>
> Subject: [Pw_forum] k_points
> To: pwscf <pw_forum at pwscf.org>
> Message-ID: <953932.29965.qm at web32906.mail.mud.yahoo.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
>
> I have some questions
> about the relation
> between grid (nk1,
> nk2, nk3) and (k1, k2, k3) offset. I am wondering
> if determination of offset depends on the grid or not?
> Also, when the grid is
> even, is the offset certainly odd?
> For example,
> I calculated energy for a system with two kinds of k_points (2 2 5 0 0 0
> and 2 2 5 1 1 1) and I observed  different energy for each of them.
> thanks for any help.
>
> Mahkameh Vaziri
>  PhD student of physical chemistry
> K. N. Toosi university of
> Technology, Tehran, Iran
>
>
>
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20100613/1f41fe62/attachment.html
>
> ------------------------------
>
> Message: 2
> Date: Sun, 13 Jun 2010 21:48:29 +0800
> From: xirainbow <nkxirainbow at gmail.com>
> Subject: Re: [Pw_forum] k_points
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>        <AANLkTin-iPdOjQ0mAp44smRUk7H6gUEGXwTEFp80AIcy at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear Mahkameh Vaziri:
> The energy difference  between (2 2 5 0 0 0) and (2 2 5 1 1 1) indicates
> that you did not get convergence about k mesh.
>
>
> On Sun, Jun 13, 2010 at 6:22 PM, raheleh vaziri <mahkameh_va at yahoo.com
> >wrote:
>
> > Dear all,
> >
> >
> > I have some questions about the relation between grid (nk1, nk2, nk3) and
> > (k1, k2, k3) offset. I am wondering if determination of offset depends on
> > the grid or not?
> >
> > Also, when the grid is even, is the offset certainly odd?
> > For example, I calculated energy for a system with two kinds of k_points
> > (2 2 5 0 0 0 and 2 2 5 1 1 1) and I observed  different energy for each
> of
> > them.
> > thanks for any help.
> >
> > Mahkameh Vaziri
> >  *PhD student of physical chemistry**
> > K. N. Toosi university of Technology, Tehran, Iran*
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20100613/16c8eae8/attachment-0001.htm
>
> ------------------------------
>
> Message: 3
> Date: Mon, 14 Jun 2010 11:22:14 +0530
> From: vicky singh <kirtinandan07 at gmail.com>
> Subject: [Pw_forum] not able to install espresso
> To: Pw_forum at pwscf.org
> Message-ID:
>        <AANLkTimSiA6UtGR53RZ6AVK8ugSMxB-TWuIRjaRuip14 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
>  hi
> i am trying to install espresso-4.2 . i could do ./configure succesfully
> but
> when i type make all i get the following error
>
> print_out.f90: In function 'printout_new_x':
> print_out.f90:77: internal compiler error: Segmentation fault
> Please submit a full bug report,
> with preprocessed source if appropriate.
> See <URL:http://bugzilla.redhat.com/bugzilla> for instructions.
> make[1]: *** [print_out.o] Error 1
> make[1]: Leaving directory `/home//Software/espresso-4.2/CPV'
> make: *** [cp] Error 2
>
> then i tried all version from espresso-4.1 onwards i get same error.
>
> can somebody help what is the problem.
>
> regards
>
> vicky singh
> research student
> Bangalore
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20100614/7df4f1e6/attachment-0001.htm
>
> ------------------------------
>
> Message: 4
> Date: Mon, 14 Jun 2010 11:54:44 +0530
> From: vicky singh <kirtinandan07 at gmail.com>
> Subject: [Pw_forum] PP for Rhenium
> To: Pw_forum at pwscf.org
> Message-ID:
>        <AANLkTilIiGbMZq6kaJa0fHHUhFj_9tN_5Ta-x0kpChv_ at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi
> I am performing pw.x on Nickel system with  *Ni.pbe-nd-rrkjus.UPF P**P*. I
> want to study effect of Rhenium as an alloying element in Nickel so i used
> the only available PP *Re.pw91-n-van.UPF*. but it is giving me the error.
> most probably the exchangr correlation function are not of same type for Ni
> and Re.
> can any body suggest me what is the problem and if PP is a problem how to
> get *pbe PP* for Re
>
> Re.pw91-n-van.UPF
>
>     Program PWSCF     v.4.0.4  starts ...
>     Today is 14Jun2010 at 12: 2:24
>
>     For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
>
>     Current dimensions of program pwscf are:
>     Max number of different atomic species (ntypx) = 10
>     Max number of k-points (npk) =  40000
>     Max angular momentum in pseudopotentials (lmaxx) =  3
>
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from readpp : error #         3
>     inconsistent DFT read
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
>
>
> regards
>
> vickysingh
> Research student
> Bangalore
> -------------- next part --------------
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20100614/dba268b8/attachment-0001.htm
>
> ------------------------------
>
> Message: 5
> Date: Mon, 14 Jun 2010 08:50:30 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] not able to install espresso
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <4A16A274-E1B8-442D-9F09-B7BEF2A39F74 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
>
> On Jun 14, 2010, at 7:52 , vicky singh wrote:
>
> > print_out.f90:77: internal compiler error: Segmentation fault
>
> from the user guide:
> "If you get Compiler Internal Error' or similar messages: your
> compiler version is buggy.
>  Try  to lower the optimization level, or to remove optimization
> just for the routine that
>  has problems. If it doesn't work, or if you experience weird
> problems at run time, try to
>  install patches for your version of the compiler (most vendors
> release at least a few
>  patches for free), or to upgrade to a more recent compiler version."
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> Message: 6
> Date: Mon, 14 Jun 2010 08:53:21 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] PP for Rhenium
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <94F6595B-D716-4240-A307-BF0F4F21271B at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
>
>
> On Jun 14, 2010, at 8:24 , vicky singh wrote:
>
> >
> >      from readpp : error #         3
> >      inconsistent DFT read
>
>  From the user guie:
> "10.1.0.6 .x stops with inconsistent DFT error
>  As a rule, the flavor of DFT used in the calculation should be the
> same as the one used
>  in the generation of pseudopotentials, which should all be
> generated using the same flavor
>  of DFT. This is actually enforced: the type of DFT is read from
> pseudopotential files and it
>  is checked that the same DFT is read from all PPs. If this does not
> hold, the code stops
>  with the above error message. Use - at your own risk - input
> variable input_dft to force
>  the usage of the DFT you like."
>
> > Research student
>
> ...and searching the documentation in case of errors is not part of
> research, is that true?
> ---
> Paolo Giannozzi, Dept of Physics, University of Udine
> via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
> ------------------------------
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> End of Pw_forum Digest, Vol 36, Issue 34
> ****************************************
>

-- 
###################################
******************************************
Thaneshwor Prashad Kaloni
TWAS-BOSE FELLOW /JRF
S N Bose national Centre for Basic Sciences
Kolkata 700098,
INDIA
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100614/f9f9e836/attachment.html>