[Pw_forum] Pw_forum Digest, Vol 26, Issue 34
Dimpy Sharma
dimpy.sharma at tyndall.ie
Tue Aug 11 17:19:09 CEST 2009
Thanks for your advice, however as per the information given in the output,
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_cards : error # 691
species H in ATOMIC_POSITIONS is nonexistent
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
At this position the Hydrogen atom has got coordiantes a 0.000000 in all the three axes. Thus any other suggestions??
Thanks
Dimpy
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Today's Topics:
1. Re: generating k point weights (Stefano Baroni)
2. Re: generating k point weights (xirainbow)
3. Error in output file (Dimpy Sharma)
4. Re: Error in output file (Lorenzo Paulatto)
5. Re: Error in output file (lan haiping)
6. Re: TDDFT and GW (Geoffrey Stenuit)
7. Doubt in Phonon calculations (Bipul Rakshit)
----------------------------------------------------------------------
Message: 1
Date: Tue, 11 Aug 2009 10:10:52 +0200
From: Stefano Baroni <baroni at sissa.it>
Subject: Re: [Pw_forum] generating k point weights
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <5E60B11C-C950-48FA-A781-FC117B3EED06 at sissa.it>
Content-Type: text/plain; charset="utf-8"
YOU have written the answer to your question
"If .true. the bands are classified according to the irreducible
representations of the small group of k" (which is the only sensible
thing to do)
Stefano Baroni - SISSA Trieste
---
swift text written and sent on the go
On 11/ago/2009, at 04.02, xirainbow <nkxirainbow at gmail.com> wrote:
> Dear Stefano Baroni and Gabriele Sclauzero:
>
> First of all, thank you very much for your detailed explanation :?
> I think I fully undertand it.
> First, the "kpoints.x" reduces the number of k-points according to
> parameter "ibrav". That means kpoints.x chooses the symmetry among
> 14 Bravais lattices.
> Second, the "pw.x" checkes all symmetry operations within a given
> Bravais lattice determined by kpoints.x. That means pw.x determines
> the symmetry among 7 crystal systems.
>
> But, now I have a another question about bands.x.
> In the instruction of bands.x, it says:
> Presently it can calculate:
> (a) The expectation value of the spin operator on each spinor
> wave-function.
> (b) The symmetry properties of each wavefunction.
> The instruction of parameter "lsym" says:
> If .true. the bands are classified according to the irreducible
> representations of the small group of k. A file "filband".rap with
> the same format of "filband" is written.
>
> I want to know the symmetry properties obatained by "band.x" is
> based on 7 crystal systems, 14 Bravais lattices or 32 point groups.
>
> Once again, thank you very much ??
>
> ____________________________________
> Hui Wang
> School of physics, Nankai University, Tianjin, China
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
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Message: 2
Date: Tue, 11 Aug 2009 16:28:06 +0800
From: xirainbow <nkxirainbow at gmail.com>
Subject: Re: [Pw_forum] generating k point weights
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<21fbc4790908110128m1407479h86629f33ca9be122 at mail.gmail.com>
Content-Type: text/plain; charset="utf-8"
Dear Stefano Baroni:
>YOU have written the answer to your question
>"If .true. the bands are classified according to the irreducible
representations of the small group >of k" (which is the only sensible thing
to do)
Sorry, I almost forgot the definition of "small group".
I refered to text book and found the answer ??
Thank you for your concise reply ??
____________________________________
Hui Wang
School of physics, Nankai University, Tianjin, China
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Message: 3
Date: Tue, 11 Aug 2009 09:44:25 +0100
From: "Dimpy Sharma" <dimpy.sharma at tyndall.ie>
Subject: [Pw_forum] Error in output file
To: <pw_forum at pwscf.org>
Message-ID: <D4A761F73683694BBD69D634FF298015533B08 at MAIL.tyndall.ie>
Content-Type: text/plain; charset="iso-8859-1"
Hi Quantum espresso users,
I have tried to set up calculation in quantum espresso , however in the output file, it is showing as
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_cards : error # 1
wrong number of columns in ATOMIC_POSITIONS
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I have given the coordinates directly from my structure as I got in Material studio, Can anybody please help me?
Dimpy
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Message: 4
Date: Tue, 11 Aug 2009 11:16:41 +0200
From: "Lorenzo Paulatto" <paulatto at sissa.it>
Subject: Re: [Pw_forum] Error in output file
To: "PWSCF Forum" <pw_forum at pwscf.org>
Message-ID: <op.uyhqp3yla8x26q at paulax>
Content-Type: text/plain; charset=utf-8; format=flowed; delsp=yes
In data 11 agosto 2009 alle ore 10:44:25, Dimpy Sharma
<dimpy.sharma at tyndall.ie> ha scritto:
> I have given the coordinates directly from my structure as I got in
> Material studio, Can anybody please help me?
Dis usually means that nat is smaller than it should be, or you've forgot
to include some atom in the list. Please recheck.
best regards
--
Lorenzo Paulatto
SISSA & DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www: http://people.sissa.it/~paulatto/
*** save italian brains ***
http://saveitalianbrains.wordpress.com/
------------------------------
Message: 5
Date: Tue, 11 Aug 2009 17:18:10 +0800
From: lan haiping <lanhaiping at gmail.com>
Subject: Re: [Pw_forum] Error in output file
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<c92002fa0908110218t79fafbd7v49ea84d8df51018e at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Hi, Dimpy!
It is clear that you have done some typos in your input file for atomic
postions as the error information indicates. Therefore, You should check
your file again , to find whether your atoms are consistent with ' nat' you
set for . And without your input , no body can help .
regards
On Tue, Aug 11, 2009 at 4:44 PM, Dimpy Sharma <dimpy.sharma at tyndall.ie>wrote:
>
> Hi Quantum espresso users,
>
> I have tried to set up calculation in quantum espresso , however in the
> output file, it is showing as
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from read_cards : error # 1
> wrong number of columns in ATOMIC_POSITIONS
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> I have given the coordinates directly from my structure as I got in
> Material studio, Can anybody please help me?
>
> Dimpy
>
> _______________________________________________
> 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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Message: 6
Date: Tue, 11 Aug 2009 11:32:35 +0200
From: Geoffrey Stenuit <stenuit at sissa.it>
Subject: Re: [Pw_forum] TDDFT and GW
To: Jiayu Dai <daijiayu at nudt.edu.cn>, PWSCF Forum
<pw_forum at pwscf.org>, q-e-users at qe-forge.org
Message-ID: <4A813AB3.7000508 at sissa.it>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
Dear Jiayu and Pwscf Users,
It is our pleasure to inform you that a GW code is now implemented in
the CVS version of Q.E. .
This code (GWW) is based on the used of Wannier-like orbitals [see PRB
79, 201104(R) (2009) ] for evaluating the polarization propagator. It
allows to address large systems (a few hundreds of atoms).
Examples for using the code can be found either in the
examples/GWW_examples directory from the main QE directory, or on our
webpage (still under construction...):
http://gww.qe-forge.org/
For its installation: "./configure" and "make gww" will generate the GWW
binaries.
Regards,
Joe and Paolo
Jiayu Dai wrote:
> Dear all,
>
> It's so exciting to see the new release of espresso-4.1, and a lot of new parts in
> the code. But i would like to know if it includes the parts of TDDFT and GW? They
> have been discussed a lot before, and expected to be done soon?
>
> By the way, if we want change something about the exchange-correction functions in
> the code, what's the step to do it? It should be a big job?
>
> Best wishes.
>
> Jiayu
>
>
>
>
> ------------------------------
> -------------------------------------------
> Jiayu Dai
> Department of Physics
> National University of Defense Technology,
> Changsha, 410073, P R China
> -----------------------------------------
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
--
--------------------------------------------------------------------
Geoffrey Stenuit
Theory at Elettra Group
CNR-INFM DEMOCRITOS National Simulation Center
c/o Sincrotrone Trieste - SS14, Km 163,5 Basovizza, I-34012 TRIESTE
email: stenuit at sissa.it tel: +39 040 375-8713 fax: -8776
------------------------------
Message: 7
Date: Tue, 11 Aug 2009 18:18:20 +0530
From: Bipul Rakshit <bipulrr at gmail.com>
Subject: [Pw_forum] Doubt in Phonon calculations
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<3a749910908110548n25ff5e44p172985c4ba217e02 at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear PWSCF users,
I am doing phonon of LaMnO3, which is having 20 atoms in the unit cell
(After finishing the electronic part)
I am just calculating the phonon at Gamma point for this compound. I have
send the relevant input files also.
My doubt is if you see the O/P of phonon (phonon.out) file, it seems it is
going to calculate all the 60 modes.
But as far as I know at gamma atleast few modes are degenerate and acoustic
is zero.
So kindly look at the input files and tell the possible error
regards
--
Dr. Bipul Rakshit
Research Associate,
S N Bose Centre for Basic Sciences,
Salt Lake,
Kolkata 700 098
India
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