[Pw_forum] Request for Pseudopotentials for Si and H
Dimpy Sharma
dimpy.sharma at tyndall.ie
Mon Aug 17 10:27:21 CEST 2009
Hi There,
Thanks for your help, however I did not need these Pseudopotentials as I already have these ( Si.pz-vbc.UPF and H.pz-vbc.UPF ). I need the following or else if I use these values my calculations did not run. The one which I need are as follows.
Si 28.08600 Si.vbc.UPF
and
H 1.00800 H.vbc.UPF
Thanks
Shapta.
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Today's Topics:
1. Re: matdyn error (Mikiyas Tsegaye)
2. Re: matdyn error (Paolo Giannozzi)
3. Re: line crossing Valance bands (VB) & CB (Paolo Giannozzi)
4. Request for Pseudopotentials Si and H (Shaptrishi Sharma)
5. Re: Request for Pseudopotentials Si and H (Manoj Srivastava)
6. Re: Request for Pseudopotentials Si and H (Stefano Baroni)
----------------------------------------------------------------------
Message: 1
Date: Fri, 14 Aug 2009 10:13:46 -0400
From: Mikiyas Tsegaye <mastermik at gmail.com>
Subject: Re: [Pw_forum] matdyn error
To: pw_forum at pwscf.org
Message-ID: <B157FE98-5F1B-46D9-BF2E-AC62EDCACA7A at gmail.com>
Content-Type: text/plain; charset="us-ascii"
Dear Rakshit,
I'm just copy pasting from a previous answer in the forum to the same
question: it might help, it might not.
Hello,
Assuming that there are no problems of numerical inaccuracy or
inadequate convergence
thresholds, negative frequencies at gamma point in a geometry-relaxed
system usually mean that
(within the system and the calculation method used) there is some
distortion (decreasing the
symmetry of the system) which leads to lower energy, i.e. you are at a
saddle point in the energy
hypersurface. You must move some atom out of the initial symmetry and
optimize geometry
again starting from that modified situation. If you can obtain the
vector coordinates for the normal
mode of vibration corresponding to the negative frequency, a
displacement of the involved atoms,
proportional to that normal mode, by e.g. a maximum of 0.2 angstrom
will give to you a starting
displaced geometry closer to the true energy minimum. Sometimes you
need to do this several
times if not all of the negative frequencies disappear after the first
attempt.
If, after obtaining a new geometry with no negative frequencies at the
gamma point, you still have
negative frequencies at other BZ points, this means that your system
is unstable against some
atomic displacements that multiply some of the primitive cell vectors
by e.g. 2 or 3, leading to a
supercell. Curing this situation may be more tedious.
Good luck,
Jose C. Conesa
Instituto de Catalisis y Petroleoquimica, CSIC
Campus de Cantoblanco
28049 Madrid - Spain
Phone Nr. 34-91-5854766
Fax Nr. 34-91-5854760
>
>
> Message: 3
> Date: Fri, 14 Aug 2009 11:25:23 +0530
> From: Bipul Rakshit <bipulrr at gmail.com>
> Subject: [Pw_forum] matdyn error
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
> <3a749910908132255x13311317j4eb55858c46affe0 at mail.gmail.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Dear pwscf users,
>
> I am doing Gamma point phonon analysis for LaMnO3, after running
> matdyn.x i
> am getting the following, error.
>
> Norm of the difference between old and new effective charges:
> 0.00000000000000000000
> Norm of the difference between old and new force-constants:
> 0.20461738165775616993
> 0.833333333333333
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
> from frc_blk : error # 1
> wrong total_weight
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> %%%%%%%%%
>
> stopping ...
> 2
>
> Since at gamma point i am getting some -ve freq. the sum rule i want
> to
> apply. And to see the final frequencies after applying sum rule.
>
> Kindly guide me and suggest for the possible reason for this error.
> --
> Dr. Bipul Rakshit
> Research Associate,
> S N Bose Centre for Basic Sciences,
> Salt Lake,
> Kolkata 700 098
> India
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Message: 2
Date: Fri, 14 Aug 2009 17:36:53 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] matdyn error
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <200908141736.53374.giannozz at democritos.it>
Content-Type: text/plain; charset="iso-8859-1"
On Friday 14 August 2009 07:55, Bipul Rakshit wrote:
> I am doing Gamma point phonon analysis for LaMnO3,
> after running matdyn.x i am getting the following, error.
you calculated phonons at q=0 only, so all you can and should
do is to run dynmat.x (not matdyn.x) to apply the acoustic sum
rule and to calculate lo-to splitting.
Paolo
--
Paolo Giannozzi, Democritos and Udine University
------------------------------
Message: 3
Date: Fri, 14 Aug 2009 17:57:01 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] line crossing Valance bands (VB) & CB
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <200908141757.01327.giannozz at democritos.it>
Content-Type: text/plain; charset="iso-8859-1"
On Thursday 06 August 2009 18:31, dev sharma wrote:
> I have successfully calculated the band structure of my system. It is also
> matching the results. But when I plot my band structure in ps format only
> one line from conduction band and valance band is showing fluctuations.
> Means one line ,in ps output, from conduction band has apparently come down
> to valance band and vice versa. And this fluctuation is just at the end
> of graph. (means i have given 41 k points in calculations= 'bands' and in
> only last 3 there is some fluctuations, the whole other graphs is smooth
> otherwsie).
I am not sure I understand what you mean. One possibility is the following:
when one calculates bands, a few high-lying states may not be the correct
ones because of the way iterative diagonalization works (it starts from
an initial guess). This is a rather normal behavior. The highest states in a
band calculation should be discarded.
Paolo
--
Paolo Giannozzi, Democritos and Udine University
------------------------------
Message: 4
Date: Fri, 14 Aug 2009 20:29:18 +0100
From: Shaptrishi Sharma <sh.shapt at gmail.com>
Subject: [Pw_forum] Request for Pseudopotentials Si and H
To: pw_forum at pwscf.org
Message-ID:
<a8a0c4080908141229u71ae4d61h240b249cef8aefb5 at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Hi Quantum espresso users,
I need the following pseudopotential file for my simulation Si.vbc.UPF and
H.vbc.UPF . Howeevr I could not find them in PWScf, so can anybody suggest
me from where can I download these pseudopotentials. Please help me!!
Thanks
Shaptarishi.
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Message: 5
Date: Fri, 14 Aug 2009 16:53:01 -0400 (EDT)
From: Manoj Srivastava <manoj at phys.ufl.edu>
Subject: Re: [Pw_forum] Request for Pseudopotentials Si and H
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID:
<Pine.GSO.4.21.0908141650260.20733-100000 at neptune.phys.ufl.edu>
Content-Type: TEXT/PLAIN; charset=US-ASCII
Hey SaptariBshi,
You can find them in /pseudo directory under espresso, e.g.
espresso-4.0.4/pseudo
-Manoj Srivastava
University of Florida
Gainesville, FL
On Fri, 14 Aug 2009, Shaptrishi Sharma wrote:
> Hi Quantum espresso users,
>
> I need the following pseudopotential file for my simulation Si.vbc.UPF and
> H.vbc.UPF . Howeevr I could not find them in PWScf, so can anybody suggest
> me from where can I download these pseudopotentials. Please help me!!
> Thanks
>
> Shaptarishi.
>
------------------------------
Message: 6
Date: Sat, 15 Aug 2009 08:35:17 +0200
From: Stefano Baroni <baroni at sissa.it>
Subject: Re: [Pw_forum] Request for Pseudopotentials Si and H
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <74720C20-4C1B-483C-8421-F8AA2F292C52 at sissa.it>
Content-Type: text/plain; charset="iso-8859-1"
On Aug 14, 2009, at 9:29 PM, Shaptrishi Sharma wrote:
> Hi Quantum espresso users,
>
> I need the following pseudopotential file for my simulation
> Si.vbc.UPF and H.vbc.UPF . Howeevr I could not find them in PWScf,
> so can anybody suggest me from where can I download these
> pseudopotentials. Please help me!!
http://www.quantum-espresso.org/pseudo/1.3/UPF/Si.pz-vbc.UPF
http://www.quantum-espresso.org/pseudo/1.3/UPF/H.pz-vbc.UPF
SB
---
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
Trieste
http://stefano.baroni.me [+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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