[Pw_forum] RE: Pw_forum digest, Vol 1 #673 - 6 msgs
sun jason
jasonsun98 at hotmail.com
Tue Jun 28 17:40:59 CEST 2005
dear all,
how to write the input file for dynmat.x?
I've got the dielectric tensor and effective charge but I don't know how to
use dynmat.x
and if I want to perform a cell optimization before calculate total energy
and other properties. what's wrong with my input file?
=====================================================
&CONTROL
calculation = 'relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/sunjian/tmp/' ,
pseudo_dir = '/home/sunjian/espresso-2.1.3/pseudo/' ,
prefix = 'bn' ,
/
&SYSTEM
ibrav = 2,
A = 3.616 ,
B = 3.616 ,
C = 3.616 ,
cosAB = 90 ,
cosAC = 90 ,
cosBC = 90 ,
nat = 2,
ntyp = 2,
ecutwfc = 40.0 ,
/
&ELECTRONS
conv_thr = 1.0d-9 ,
mixing_beta = 0.7 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
B 10.81100 B.pz-vbc.UPF
N 14.00674 N.pz-vbc.UPF
ATOMIC_POSITIONS crystal
B 0.000000000 0.000000000 0.000000000
N 0.250000000 0.250000000 0.250000000
K_POINTS automatic
4 4 4 1 1 1
===============================================================
would you please give me a model of the input file for crystal cell
relaxition?
thank you very much!
==============================================
Jian Sun
Physics Dept. of Nanjing University
National Lab. of Solid State Microstructures
22 Hankou Road, Gulou District
Nanjing, Jiangsu Province
210093
China
==============================================
>From: pw_forum-request at pwscf.org
>Reply-To: pw_forum at pwscf.org
>To: pw_forum at pwscf.org
>Subject: Pw_forum digest, Vol 1 #673 - 6 msgs
>Date: Tue, 28 Jun 2005 07:36:26 +0200
>
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>
>Today's Topics:
>
> 1. Re: LO/TO and ASR (Paolo Giannozzi)
> 2. restart a NEB calculation (Patricia Paredes)
> 3. Re: restart a NEB calculation (aaron at chips.ncsu.edu)
> 4. Re: restart a NEB calculation (Patricia Paredes)
> 5. Re: restart a NEB calculation (sbraccia carlo)
> 6. re. Atomic_Positions (Yong Jiang)
>
>--__--__--
>
>Message: 1
>From: Paolo Giannozzi <giannozz at nest.sns.it>
>Organization: Scuola Normale Superiore di Pisa
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] LO/TO and ASR
>Date: Mon, 27 Jun 2005 10:43:12 +0200
>Reply-To: pw_forum at pwscf.org
>
>On Sunday 26 June 2005 10:27, sun jason wrote:
>
> > I'm not sure whether pw.x+ph.x can get the LO/TO splitting
>
>of course you can: specify "epsil=.true." for the q=0 calculation,
>so that the dielectric tenso and effective charges are calculated;
>use code "dynmat.x" to add the non-analytic term for q=>0, and
>to impose the Acoustic Sum Rule...
>
> > and the whether this 38.497 cm-1 is TO mode?
>
>...so that you can clearly that this is the translation mode
>(having zero frequency after ASR is imposed)
>
>--
>Paolo Giannozzi e-mail: giannozz at nest.sns.it
>Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
>Piazza dei Cavalieri 7 I-56126 Pisa, Italy
>
>--__--__--
>
>Message: 2
>Date: Mon, 27 Jun 2005 17:06:40
>To: pw_forum at pwscf.org
>From: Patricia Paredes <patricia at fcq.unc.edu.ar>
>Subject: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>Hi, I=B4m doing a NEB calculation. I want to restart a job with a
different=
> number of images. I used the path_int.sh, from wich I got the new
images=
> (actually I took one of the intermediates images from a previous run as
the=
> first one)
>
>Then, i try to use the old input (the one with the fewer images),
changing=
> the number of CI and the name of the restart file, but I got an error
>
>Could anyone be so kind to explain me how to restart a neb calculation
with=
> a different number of images??
>
>Thanks!!
>
>Patricia.
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
><bold><underline>Prof. Dr. Patricia Paredes Olivera
>
></underline></bold>Facultad de Ciencias Qu=EDmicas
>
>Universidad Nacional de C=F3rdoba
>
>ph/fax: 054-0351-434-4972
>
>--__--__--
>
>Message: 3
>Date: Mon, 27 Jun 2005 15:06:16 -0400 (EDT)
>From: aaron at chips.ncsu.edu
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>Hi Patricia,
>
>Is it essential that the job is a restart? If not I would suggest
>starting from scratch, specifying the initial, final and any known
>intermediate images.
>
>
>Aaron
>
>
> On Mon, 27 Jun 2005, Patricia Paredes wrote:
>
> > Hi, I´m doing a NEB calculation. I want to restart a job with a
> > different number of images. I used the path_int.sh, from wich I got the
> > new images (actually I took one of the intermediates images from a
> > previous run as the first one)
> >
> > Then, i try to use the old input (the one with the fewer images),
> > changing the number of CI and the name of the restart file, but I got
an
> > error
> >
> > Could anyone be so kind to explain me how to restart a neb calculation
with a different number of images??
> >
> > Thanks!!
> >
> > Patricia.
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> >
> > <bold><underline>Prof. Dr. Patricia Paredes Olivera
> >
> > </underline></bold>Facultad de Ciencias Químicas
> >
> > Universidad Nacional de Córdoba
> >
> > ph/fax: 054-0351-434-4972
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
>
>--__--__--
>
>Message: 4
>Date: Mon, 27 Jun 2005 17:22:54
>To: pw_forum at pwscf.org
>From: Patricia Paredes <patricia at fcq.unc.edu.ar>
>Subject: Re: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>I was wondering if I can save any computer time restarting instead of=
> beginning again from scratch.
>
>Patricia
>
>A 03:06 PM 6/27/2005 -0400, ha escrito:
>
> >Hi Patricia,
>
> >
>
> >Is it essential that the job is a restart? If not I would suggest=20
>
> >starting from scratch, specifying the initial, final and any known=20
>
> >intermediate images. =20
>
> >
>
> >
>
> >Aaron
>
> >
>
> >
>
> > On Mon, 27 Jun 2005, Patricia Paredes wrote:
>
> >
>
> >> Hi, I=B4m doing a NEB calculation. I want to restart a job with a
>
> >> different number of images. I used the path_int.sh, from wich I got
the
>
> >> new images (actually I took one of the intermediates images from a
>
> >> previous run as the first one)
>
> >>=20
>
> >> Then, i try to use the old input (the one with the fewer images),
>
> >> changing the number of CI and the name of the restart file, but I got
an
>
> >> error
>
> >>=20
>
> >> Could anyone be so kind to explain me how to restart a neb
calculation=
> with a different number of images??
>
> >>=20
>
> >> Thanks!!
>
> >>=20
>
> >> Patricia.
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >>=20
>
> >> <<bold><<underline>Prof. Dr. Patricia Paredes Olivera
>
> >>=20
>
> >> <</underline><</bold>Facultad de Ciencias Qu=EDmicas
>
> >>=20
>
> >> Universidad Nacional de C=F3rdoba
>
> >>=20
>
> >> ph/fax: 054-0351-434-4972
>
> >> _______________________________________________
>
> >> Pw_forum mailing list
>
> >> Pw_forum at pwscf.org
>
> >> http://www.democritos.it/mailman/listinfo/pw_forum
>
> >>=20
>
> >
>
> >
>
> >_______________________________________________
>
> >Pw_forum mailing list
>
> >Pw_forum at pwscf.org
>
> >http://www.democritos.it/mailman/listinfo/pw_forum
>
> >
>
><bold><underline>Prof. Dr. Patricia Paredes Olivera
>
></underline></bold>Facultad de Ciencias Qu=EDmicas
>
>Universidad Nacional de C=F3rdoba
>
>ph/fax: 054-0351-434-4972
>
>--__--__--
>
>Message: 5
>Date: Mon, 27 Jun 2005 16:30:29 -0400
>From: sbraccia carlo <sbraccia at sissa.it>
>To: pw_forum at pwscf.org
>Subject: Re: [Pw_forum] restart a NEB calculation
>Reply-To: pw_forum at pwscf.org
>
>Dear Patricia,
>
>to restart from a file generated by path_int.sh with a different number
>of images you have only to modify the input file by setting the new
>number of images. If you are using CI_scheme="manual" you have also to
>change the climbing image. I also suggest you to change the prefix of
>your job so that you don't use the old wfcs that correspond to totally
>different images (this would slowdown the self-consistency).
>
>Best,
>
>carlo
>
>Patricia Paredes wrote:
> > I was wondering if I can save any computer time restarting instead of
> > beginning again from scratch.
> > Patricia
> > A 03:06 PM 6/27/2005 -0400, ha escrito:
> >>Hi Patricia,
> >>
> >>Is it essential that the job is a restart? If not I would suggest
> >>starting from scratch, specifying the initial, final and any known
> >>intermediate images.
> >>
> >>
> >>Aaron
> >>
> >>
> >> On Mon, 27 Jun 2005, Patricia Paredes wrote:
> >>
> >>> Hi, I´m doing a NEB calculation. I want to restart a job with a
> >>> different number of images. I used the path_int.sh, from wich I got
the
> >>> new images (actually I took one of the intermediates images from a
> >>> previous run as the first one)
> >>>
> >>> Then, i try to use the old input (the one with the fewer images),
> >>> changing the number of CI and the name of the restart file, but I got
an
> >>> error
> >>>
> >>> Could anyone be so kind to explain me how to restart a neb
> > calculation with a different number of images??
> >>>
> >>> Thanks!!
> >>>
> >>> Patricia.
>
>--__--__--
>
>Message: 6
>Date: Mon, 27 Jun 2005 13:36:01 -0700 (MST)
>From: Yong Jiang <yjiang at asu.edu>
>To: pw_forum at pwscf.org
>Subject: [Pw_forum] re. Atomic_Positions
>Reply-To: pw_forum at pwscf.org
>
>Dear All,
>
>I am new to PWscf. The manual seems too simple to clerify everything. For
>example, I am very confused with Atomic_Positions, expecially the
difference
>between {alat} and {crystal}.
>
>To be specific, are the following two settings equivalent to generate the
SAME
>fcc unit cell, EXCEPT that the total energy by setting 2 would be four
times of
>
>that by setting 1, i.e. Etot(2)=4*Etot(1)?
>
>1.
>&system
> ibrav=2, nat= 1
>ATOMIC_POSITIONS
> Cu 0.00 0.00 0.00
>
>2.
>&system
> ibrav=1, nat= 4,
>ATOMIC_POSITIONS {alat}
> Cu 0.00 0.00 0.00
> Cu 0.5 0.5 0.00
> Cu 0.00 0.5 0.5
> Cu 0.5 0.00 0.5
>
>If we want express the same unit cell in ATOMIC_POSITIONS {crystal}, what
would
>
>it be?
>
>Thanks in advance for help
>
>Yong
>
>
>--__--__--
>
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