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 What is the final stress?

Enviado desde mi oficina móvil BlackBerry® de Telcel

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From:  Sanjeev Kumar Gupta

Date: Fri, 11 Sep 2009 00:25:41 +0530
To: <forum@abinit.org>
Subject: Re: [abinit-forum] negative phonon frequencies at gamma point

Dear Sir

Thank you for your suggestion.

I have optimised my system with GGA (31-Ga-3d.GGA.fhi and 15-P.GGA.fhi ) psp files, I have attached on plot with this mail. From this, i got lattice constant=10.45 bohr.

 

plz. look the plot and suggest your opinion.

 

kind regards

SANJEEV

 

 

2009/9/10 ธนูสิทธิ์ บุรินทร์ประโคน <thanusit@kku.ac.th>

Dear Sanjeev

What psp files you are using? I 've got the optimized acell of 10.0459 Bohr for GaP, with the fhi psp files(15-P.LDA.fhi and 31-Ga.LDA.fhi). Your acells of 10.45 bohr seems a bit large, even comapared to the literater's experimental value of 10.30 Bohr (C. Kittel, Introduction to soloid state physics, 7th edtion, p20). I wonder if your acells is a well relaxed one.

Kind Regards
Thanusit Burinprakhon

On September 10, 2009 2:25:32 AM ICT, "Sanjeev Kumar Gupta" <skgupta.physics@gmail.com>, "Sanjeev Kumar Gupta" <skgupta.physics@gmail.com> wrote:

Thank you very much sir for your valuable suggestions.

 

I have optimised the system and i will go through your's suggestions also. Here, i am attaching my output file.

 

please suugest me .

 

kind regards

Sanjeev

 

 

2009/9/9 matthieu verstraete <matthieu.jean.verstraete@gmail.com>

Search the forum for mails about the acoustic sum rule (ASR). You may
have a problem with your pseudopotentials. Please follow the tutorial
through fully (including anaddb) to get the LOTO splitting. And we
need to see the output, eg how negative the modes are.

Matthieu

On Wed, Sep 9, 2009 at 9:12 AM, Sanjeev Kumar

Gupta<skgupta.physics@gmail.com> wrote:
> Dear sir,
> Thanks for your quick answer, I have taken care of all optimization
> parameters.
> but, i did not got positive phonon frequencies.
> regards
> SKG
>
> 2009/9/9 Anglade Pierre-Matthieu <anglade@gmail.com>
>>
>> Hello,
>>
>> Frequently, unrelaxed cell parameters lead to negative phonon
>> frequencies at gamma. Seeing your values for acell, I wonder if you
>> have taken care to relax your cell structure using the same parameters
>> (ecut, kpt, tsmear, occopt ...)  before trying to get phonon
>> frequencies.
>>
>> Regards
>>
>> PMA
>>
>>
>> On Wed, Sep 9, 2009 at 8:46 AM, Sanjeev Kumar
>> Gupta<skgupta.physics@gmail.com> wrote:
>> > Dear ABINIT users,
>> > Greetings...
>> >
>> > I want to calculate phonon frequencies of GaP system (semiconductor),
>> > the
>> > input file, for that i got from abinit/tutorial.
>> > when i run this file (input file is given below), i got negative phonon
>> > frequencies at gamma point and no LO-TO separation.
>> >
>> > I have also given here, the output after running this input file. please
>> > suggest me, where i am wrong? I have seen all earlier posting related
>> > with
>> > this subject, but i can not resolve this problem.
>> >
>> > kind regards
>> > sanjeev
>> >
>> >
>> >
>> >
>> > # Crystalline GaP : computation of the response to homogeneous
>> >
>> > # electric field and atomic displacements, at q=0
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >   ndtset  3
>> >
>> >
>> >
>> >
>> >
>> > #Ground state calculation
>> >
>> >   kptopt1   1             # Automatic generation of k points, taking
>> >
>> >                           # into account the symmetry
>> >
>> >   tolvrs1   1.0d-20     # SCF stopping criterion
>> >
>> >     iscf1   7             # Self-consistent calculation, using algorithm
>> > 7
>> >
>> >
>> >
>> >
>> >
>> > #Response Function calculation : d/dk
>> >
>> >   rfelfd2   2             # Activate the calculation of the d/dk
>> > perturbation
>> >
>> >    rfdir2   1 1 1         # Need to consider the perturbation in the all
>> > direction
>> >
>> >
>> >
>> >     nqpt2   1
>> >
>> >      qpt2   0.0 0.0 0.0   # This is a calculation at the Gamma point
>> >
>> >
>> >
>> >
>> >
>> >   getwfk2   -1            # Uses as input the output wf of the previous
>> > dataset
>> >
>> >
>> >
>> >
>> >
>> >   kptopt2   2             # Automatic generation of k points,
>> >
>> >                           # using only the time-reversal symmetry to
>> > decrease
>> >
>> >                           # the size of the k point set.
>> >
>> >
>> >
>> >
>> >
>> >     iscf2  -3             # The d/dk perturbation must be treated
>> >
>> >                               # in a non-self-consistent way
>> >
>> >   tolwfr2   1.0d-22       # Must use tolwfr for non-self-consistent
>> > calculations
>> >
>> >
>> >
>> > #Response Function calculation : electric field perturbation and phonons
>> >
>> >   rfphon3   1             # Activate the calculation of the atomic
>> > dispacement perturbations
>> >
>> >  rfatpol3   1 2          # All the atoms will be displaced
>> >
>> >   rfelfd3   3              # Activate the calculation of the electric
>> > field
>> > perturbation
>> >
>> >    rfdir3   1 1 1         # All directions are selected. However,
>> > symmetries
>> > will be used to decrease
>> >
>> >                                 # the number of perturbations
>> >
>> >     nqpt3   1
>> >
>> >      qpt3   0.0 0.0 0.0   # This is a calculation at the Gamma point
>> >
>> >
>> >
>> >
>> >
>> >   getwfk3   -2            # Uses as input wfs the output wfs of the
>> > dataset
>> > 1
>> >
>> >   getddk3   -1            # Uses as input ddk wfs the output of the
>> > dataset
>> > 2
>> >
>> >
>> >
>> >
>> >
>> >   kptopt3   2             # Automatic generation of k points,
>> >
>> >                           # using only the time-reversal symmetry to
>> > decrease
>> >
>> >                           # the size of the k point set.
>> >
>> >   tolvrs3   1.0d-9
>> >
>> >     iscf3   7             # Self-consistent calculation, using algorithm
>> > 7
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > #######################################################################
>> >
>> > #Common input variables
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the unit cell
>> >
>> > acell 3*10.45          # This is equivalent to   10.61 10.61 10.61
>> >
>> > rprim  0.0  0.5  0.5
>> >
>> >        0.5  0.0  0.5
>> >
>> >        0.5  0.5  0.0
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the atom types
>> >
>> > ntypat 2               # There are two types of atom
>> >
>> > znucl 31 15
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the atoms
>> >
>> > natom 2                # There are two atoms
>> >
>> > typat 1 2
>> >
>> > xred
>> >
>> >    0.0  0.0  0.0
>> >
>> >    0.25 0.25 0.25
>> >
>> >
>> >
>> >
>> >
>> > #Gives the number of band, explicitely
>> >
>> > nband  16
>> >
>> >
>> >
>> >
>> >
>> > #Exchange-correlation functional
>> >
>> > ixc 11
>> >
>> > #Definition of the planewave basis set
>> >
>> >  ecut    50.0           # Maximal kinetic energy cut-off, in Hartree
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the k-point grid
>> >
>> > kptrlatt -4  4  4      # In cartesian coordinates, this grid is simple
>> > cubic, and
>> >
>> >           4 -4  4       # actually corresponds to the so-called 8x8x8
>> > Monkhorst-Pack grid.
>> >
>> >           4  4 -4
>> >
>> >           tsmear   0.04
>> >
>> >           occopt   4
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> > #Definition of the SCF procedure
>> >
>> > nstep 100               # Maximal number of SCF cycles
>> >
>> > diemac 10.0
>> >
>> >
>> >
>> >  ............................................................................................
>> >
>> > ouput
>> >
>> >
>> > Phonon wavevector (reduced coordinates) :  0.00000  0.00000  0.00000
>> >
>> >  Phonon energies in Hartree :
>> >
>> >   -1.028821E-04 -1.028819E-04 -1.028810E-04  1.468314E-03  1.468314E-03
>> >
>> >    1.468314E-03
>> >
>> >  Phonon frequencies in cm-1    :
>> >
>> > - -2.258001E+01 -2.257997E+01 -2.257978E+01  3.222577E+02  3.222577E+02
>> >
>> > -  3.222577E+02
>>
>>
>>
>> --
>> Pierre-Matthieu Anglade
>>
>
>
>
> --
> S. K. Gupta
> PhD Candidate,
> Dept. of Physics, Bhavnagar University.
> Bhavnagar, 364 022., Gujarat, India.
>
>
>
>

--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Phone : +32 4 366 37 50
Fax   : +32 4 366 36 29

Mail : matthieu.jean.verstraete@gmail.com

--
S. K. Gupta
PhD Candidate,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.

--
S. K. Gupta
PhD Candidate,
Dept. of Physics, Bhavnagar University.
Bhavnagar, 364 022., Gujarat, India.