[Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter pseudopotential

2008-10-04 Thread willy kohn 
gt; > WK> Dear PWSCF users:
> > > WK> > WK>
> > > WK> > WK> I have a quick question about using
> > > WK> > WK> Hartwigsen-Goedeker-Hutter<
> > > WK> >
> > >
> >
> http://cvs.berlios.de/cgi-bin/viewcvs.cgi/cp2k/potentials/Goedecker/abinit/pade
> > > WK> > >pseudopotential
> > > WK> > WK> with PWSCF. Is there any converter
> > to transfer the HGH pp
> > > WK> > WK> format to UPF used in PWSCF?
> > > WK> >
> > > WK> > none that i am aware of.
> > > WK> >
> > > WK> > the GTH pseudopotentials are analytical in
> > real and reciprocal
> > > WK> > space and to incorporate them properly,
> > one would have to do a
> > > WK> > lot of programming. in the CPMD code (from
> > http://www.cpmd.org)
> > > WK> > they are treated as a special case,
> > similar to ultra-soft psps.
> > > WK> >
> > > WK> > is there any particularly reason you'd
> > need any of those?
> > > WK> >
> > > WK> > cheers,
> > > WK> >   axel.
> > > WK> >
> > > WK> >
> > > WK> > WK>
> > > WK> > WK> Best,
> > > WK> > WK>
> > > WK> > WK> Wei
> > > WK> > WK>
> > > WK> > WK> Georgia Tech
> > > WK> > WK>
> > > WK> >
> > > WK> > --
> > > WK> >
> > >
> > ===
> > > WK> > Axel Kohlmeyer
> > akohlmey at cmm.chem.upenn.edu
> > > http://www.cmm.upenn.edu
> > > WK> >   Center for Molecular Modeling   --
> > University of Pennsylvania
> > > WK> > Department of Chemistry, 231 S.34th
> > Street, Philadelphia, PA
> > > 19104-6323
> > > WK> > tel: 1-215-898-1582,  fax: 1-215-573-6233,
> >  office-tel:
> > > 1-215-898-5425
> > > WK> >
> > >
> > ===
> > > WK> > If you make something idiot-proof, the
> > universe creates a better
> > > idiot.
> > > WK> >
> > > WK>
> > >
> > > --
> > >
> > ===
> > > 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 mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
>
>
>
> ___
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[Pw_forum] Quick question on Hartwigsen-Goedeker-Hutter pseudopotential

2008-10-04 Thread willy kohn 
gt; > WK> > WK>
> > WK> >
> > WK> > --
> > WK> >
> >
> ===
> > WK> > Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu
> > <mailto:akohlmey at cmm.chem.upenn.edu>   http://www.cmm.upenn.edu
> > WK> >   Center for Molecular Modeling   --   University of
> > Pennsylvania
> > WK> > Department of Chemistry, 231 S.34th Street, Philadelphia, PA
> > 19104-6323
> > WK> > tel: 1-215-898-1582,  fax: 1-215-573-6233,  office-tel:
> > 1-215-898-5425
> > WK> >
> >
> ===
> > WK> > If you make something idiot-proof, the universe creates a
> > better idiot.
> > WK> >
> > WK>
> >
> > --
> >
> ===
> > Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu
> > <mailto: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 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
>
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[Pw_forum] about the number of Projectors in uspp

2008-10-04 Thread Wei Zhou 
dear all users
  I feel puzzled about the number of Projectors in uspp , how
this value is determine.
any help will be appreciated.


-- 
ZhouDawei
JiLin Universiyt ,ChangChun ,China
zdw2000 at gmail.com
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[Pw_forum] about projwfc.x

2008-10-04 Thread vega 

> > http://parsem.physics.auth.gr/belabbes.htm
>
> good substitute for affiliation, but:
> "The network link was interrupted while negotiating a connection.
> Please try again."

I could connect the website. but it's quite slow. Greece~ a wonderful place.

=
Vega Lew (weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China

--
From: "Paolo Giannozzi" 
Sent: Friday, October 03, 2008 6:19 PM
To: "PWSCF Forum" 
Subject: Re: [Pw_forum] about projwfc.x

> babderre at physics.auth.gr wrote:
>
>> MPI Application rank 0 killed before MPI_Finalize() with signal 11
>> --
>>
>> hope to have some help.
>
> hopeless unless you provide a test job that can be reproduced
> (in a reasonable time).
>

>
> Paolo
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>

[Pw_forum] pseudopotential for Gd

2008-10-04 Thread JAIME GUSTAVO RODRIGUEZ ZAVALA 
Hello every one, 

I?m trying to do some tests of fullerenes containing an encapsulated Gd atom. 
Does anybody has a pseudopotential for Gd?

Thank you very much for all the help you can provide!

Best regards.

 


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[Pw_forum] about the number of Projectors in uspp

2008-10-04 Thread Lorenzo Paulatto 
Wei Zhou ha scritto:
> dear all users
>   I feel puzzled about the number of Projectors in uspp ,
how this value is determine.

Dear Wei Zhou,
the number of projectors is chosen arbitrarily by the psudopotential
author in order to trade off accuracy and efficiency. Usually you take two
projectors per each ultrasoft wavefunction and only one for
norm-conserving ones (they can coexist in the same pseudo).

More projectors are added only in some specific cases, as far as I know
for reproducing more accurately high-energy (normally empty) bands.

regards

-- 
Lorenzo Paulatto
SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
skype: paulatz
www:   http://people.sissa.it/~paulatto/





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[Pw_forum] some querries about pwcond

2008-10-04 Thread Manoj Srivastava 
Dear Sagar, 
 i am attempting to answer one of the questions raised by you. I am not
entirely sure about the answer, I am just telling you what i have
understood and i am hoping somebody in the forum could correct me, if I am
wrong. 

On Sat, 4 Oct 2008, ambavale sagar wrote:

> Dear all,
> I have some queries about pwcond input file.
> 
> 1.how k-perpendicular points are defined. (can you give any example except 
> 'number of k-perpendicular points = 1' used in example 12) 
> 2. How weight is defined here for k-points? maximum weight?
  
 If the number of K point is one. You can choose any weight you like, it
normalizes to one. if you look at the file do_cond.f90 under PWCOND, you
would get the idea. I have never done any calculation with more than 1
k point, so i have not thought about that yet. 
 > 3.how ecut2D (2-D cut off) it effects the calculation. >
 
  ecut2D determines how many 2D reciprocal space vectors (G) (ngper)you
will be using in the calculation,|G+k|^2 Best regards
> Sagar Ambavale
> Research student
> The M.S. University of Baroda
> 
> 
> 


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[Pw_forum] some querries about pwcond

2008-10-04 Thread ambavale sagar 
Dear all,
I have some queries about pwcond input file.

1.how k-perpendicular points are defined. (can you give any example except 
'number of k-perpendicular points = 1' used in example 12) 
2. How weight is defined here for k-points? maximum weight?
3.how ecut2D (2-D cut off) it effects the calculation.

Thanks.

Best regards
Sagar Ambavale
Research student
The M.S. University of Baroda





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[Pw_forum] forces in the 'sawtooth' method

2008-10-04 Thread Stefano Baroni 
Dear Chen: just two remarks that may or may not be relevant.
1) The "measured" forces seem to me rather small in magnitude. There  
may be accuracy issues. I would try to increase the value of the  
electric field and check that estimated effective charges are  
numerically stable in the range of the linear regime (this check  
should always be done when estimating derivatives numerically).
2) I am out of town at this time, without any textbook handy, so I  
cannot check the correct definitions and current nomenclature.  
However, in the literature one defines two different "effective  
charges" which differ by a factor equal to the dielectric constant  
(basically, one is the force generated by an unit *applied* field, the  
other is the one generated by a unit *internal* field. You may want to  
check the consistency of what you calculate with what the phonon code  
provides.
Cheers - SB

On Oct 4, 2008, at 2:10 AM, alan chen wrote:

> Dear PWSCF users,
>In order to check whether the forces in the 'sawtooth' method are  
> calculated correctly in the latest version-4.0.2(no offense  
> intended), we carry out the following test. We calculate an isolated  
> symmetric 5-layer STO slab (input file is attached below). In the  
> absence of electric field, there are no forces on the middle TiO2  
> layer due to symmetry. Then we turn on a weak electric field (0.0001  
> a.u.) and obtain the forces on Ti and on O are 0.00046 and -0.00013  
> Ry/au, respectively (in the middle TiO2 layer). Therefore the Born  
> effective charges of Ti and O are approximately
>
> e*(Ti)=0.00046/0.0001/2= 2.3
> e*(O)=-0.00013/0.0001/2= -0.65
>
> The factor '2' is due to the units. However from both phonon  
> frequency calculation and literature, the Born effective charges of  
> Ti and O are:
>
> e*(Ti)= 7.25
> e*(O)= -2.06
>
> I am just wondering whether my method is correct. If it is correct,  
> does that imply there might be something wrong with the forces in  
> the 'sawtooth' method.
>
> Thank you very much.
>
> Hanghui Chen
> Department of Physics, Yale University
>
> 
>   calculation='scf'
>   wf_collect=.true.
>   pseudo_dir = './psp'
>   outdir='.'
>   wfcdir='/scratch'
>   prefix='STO-5.5uc-EF0.0001-scf'
>   tprnfor = .true.
>   tstress = .true.
>   disk_io='low'
>   verbosity='high'
>   dt=80.D0
>   tefield=.true.
> /
> 
>   ibrav=  6
>   celldm(1) = 7.27
>   celldm(3) = 10.0
>   nat=  27
>   ntyp= 3
>   ecutwfc = 30.0
>   ecutrho = 180.0
>   occupations='smearing'
>   smearing=gauss
>   degauss=0.005
>   edir=3
>   emaxpos=0.8
>   eopreg=0.1
>   eamp=0.0001
> /
> 
>   diagonalization='david'
>   mixing_beta = 0.7D0
>   diago_david_ndim = 4
>   startingwfc='atomic'
>   startingpot='file'
>   conv_thr = 1.0d-8
> /
> 
>   ion_dynamics = 'damp'
>   phase_space = 'full'
>   pot_extrapolation = 'second_order'
>   wfc_extrapolation = 'second_order'
> /
> 
>   cell_dynamics = 'damp-w'
> /
> ATOMIC_SPECIES
>  Sr  87.62   038-Sr-ca-sp-vgrp.uspp.format.UPF
>  Ti  47.90   022-Ti-ca-sp-vgrp.uspp.format.UPF
>  O   16.00   008-O-ca--vgrp.uspp.format.UPF
> ATOMIC_POSITIONS alat
>  Sr 0.00 0.00 0.00
>  O  0.50 0.50 0.00
>  Ti 0.50 0.50 0.50
>  O  0.00 0.50 0.50
>  O  0.50 0.00 0.50
>  Sr 0.00 0.00 1.00
>  O  0.50 0.50 1.00
>  Ti 0.50 0.50 1.50
>  O  0.00 0.50 1.50
>  O  0.50 0.00 1.50
>  Sr 0.00 0.00 2.00
>  O  0.50 0.50 2.00
>  Ti 0.50 0.50 2.50
>  O  0.00 0.50 2.50
>  O  0.50 0.00 2.50
>  Sr 0.00 0.00 3.00
>  O  0.50 0.50 3.00
>  Ti 0.50 0.50 3.50
>  O  0.00 0.50 3.50
>  O  0.50 0.00 3.50
>  Sr 0.00 0.00 4.00
>  O  0.50 0.50 4.00
>  Ti 0.50 0.50 4.50
>  O  0.00 0.50 4.50
>  O  0.50 0.00 4.50
>  Sr 0.00 0.00 5.00
>  O  0.50 0.50 5.00
> K_POINTS {automatic}
> 8 8 1 0 0 0
>
>
>
>
>
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

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Trieste
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stefanobaroni (skype)

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[Pw_forum] forces in the 'sawtooth' method

2008-10-04 Thread Liping Yu 
Just one comment on this:

The Born effective charge should be defined as Force/macroscopic internal
field. The applied field in the slab by sawtooth method actually is the
electric displacement D not the field in the slab. So your obtained
effective charge maybe differ from the one from bulk phonon calculation by
 a factor of the dielectric constant of the slab. On the other hand,
please note that for such a thin slab, the calculated dielectric constant
may depend on how you average the field or polarization of the slab, and
may differ a lot from bulk dielectric constant.

Best

Liping YU
Department of Physics,
North Carolina State University

> Dear PWSCF users,
>In order to check whether the forces in the 'sawtooth' method are
> calculated correctly in the latest version-4.0.2(no offense intended), we
> carry out the following test. We calculate an isolated symmetric 5-layer
> STO
> slab (input file is attached below). In the absence of electric field,
> there
> are no forces on the middle TiO2 layer due to symmetry. Then we turn on a
> weak electric field (0.0001 a.u.) and obtain the forces on Ti and on O are
> 0.00046 and -0.00013 Ry/au, respectively (in the middle TiO2 layer).
> Therefore the Born effective charges of Ti and O are approximately
>
> e*(Ti)=0.00046/0.0001/2= 2.3
> e*(O)=-0.00013/0.0001/2= -0.65
>
> The factor '2' is due to the units. However from both phonon frequency
> calculation and literature, the Born effective charges of Ti and O are:
>
> e*(Ti)= 7.25
> e*(O)= -2.06
>
> I am just wondering whether my method is correct. If it is correct, does
> that imply there might be something wrong with the forces in the
> 'sawtooth'
> method.
> Thank you very much.
>
> Hanghui Chen
> Department of Physics, Yale University
>
> 
>   calculation='scf'
>   wf_collect=.true.
>   pseudo_dir = './psp'
>   outdir='.'
>   wfcdir='/scratch'
>   prefix='STO-5.5uc-EF0.0001-scf'
>   tprnfor = .true.
>   tstress = .true.
>   disk_io='low'
>   verbosity='high'
>   dt=80.D0
>   tefield=.true.
> /
> 
>   ibrav=  6
>   celldm(1) = 7.27
>   celldm(3) = 10.0
>   nat=  27
>   ntyp= 3
>   ecutwfc = 30.0
>   ecutrho = 180.0
>   occupations='smearing'
>   smearing=gauss
>   degauss=0.005
>   edir=3
>   emaxpos=0.8
>   eopreg=0.1
>   eamp=0.0001
> /
> 
>   diagonalization='david'
>   mixing_beta = 0.7D0
>   diago_david_ndim = 4
>   startingwfc='atomic'
>   startingpot='file'
>   conv_thr = 1.0d-8
> /
> 
>   ion_dynamics = 'damp'
>   phase_space = 'full'
>   pot_extrapolation = 'second_order'
>   wfc_extrapolation = 'second_order'
> /
> 
>   cell_dynamics = 'damp-w'
> /
> ATOMIC_SPECIES
>  Sr  87.62   038-Sr-ca-sp-vgrp.uspp.format.UPF
>  Ti  47.90   022-Ti-ca-sp-vgrp.uspp.format.UPF
>  O   16.00   008-O-ca--vgrp.uspp.format.UPF
> ATOMIC_POSITIONS alat
>  Sr 0.00 0.00 0.00
>  O  0.50 0.50 0.00
>  Ti 0.50 0.50 0.50
>  O  0.00 0.50 0.50
>  O  0.50 0.00 0.50
>  Sr 0.00 0.00 1.00
>  O  0.50 0.50 1.00
>  Ti 0.50 0.50 1.50
>  O  0.00 0.50 1.50
>  O  0.50 0.00 1.50
>  Sr 0.00 0.00 2.00
>  O  0.50 0.50 2.00
>  Ti 0.50 0.50 2.50
>  O  0.00 0.50 2.50
>  O  0.50 0.00 2.50
>  Sr 0.00 0.00 3.00
>  O  0.50 0.50 3.00
>  Ti 0.50 0.50 3.50
>  O  0.00 0.50 3.50
>  O  0.50 0.00 3.50
>  Sr 0.00 0.00 4.00
>  O  0.50 0.50 4.00
>  Ti 0.50 0.50 4.50
>  O  0.00 0.50 4.50
>  O  0.50 0.00 4.50
>  Sr 0.00 0.00 5.00
>  O  0.50 0.50 5.00
> K_POINTS {automatic}
> 8 8 1 0 0 0
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