The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <Matthieu.Verstraete@ulg.ac.be>]

1) try running the rf abinit calculations with rfasr=1
(http://www.abinit.org/documentation/helpfiles/for-v5.8/input_variables/varrf.html#rfasr)
For some extreme pseudopotentials (with large breaking of the asr)
this is crucial: correct asr both in abinit _and_ anaddb.

2) are you really using the _same_ pseudopotential as in the PRL?
Otherwise, try each of your pseudos for ASR breaking.

3) Your phonon BS indeed looks a quite bad. Are you sure that the
structure is correct, and that your reciprocal space lines are aligned
correctly (ie using the primitive unit cell and standard
orientations)? Of course this will not solve your imaginary
frequencies.

4) Look through the _abinit_ outputs for the phonon frequencies: which
of them are negative?

g'luck

Matthieu

2010/1/16 Igor Lukacevic <ilukacevic@fizika.unios.hr>:
> Dear Pascal and prof. Gonze,
>
> I have tried your suggestions (changed tolvrs in DSs 4-17 and use anaddb
> input from tests/v2/Input/t22.ddb.in.gz), but with no success. The 2nd
> derivations do not change significantly (ie. the phonon frequencies) with
> increased tolvrs.
>
> I am dried out of ideas how to reproduce the results from the PRL article. I
> am (for any case) sending again (in the attachment) the inputs I used (and
> xmgrace plot). The psudos are the same and I used even better ecut and
> k-point mesh. I don't receive any warnings in the output file during these
> calcs, except
>
> Total localisation tensor (bohr^2) in cartesian coordinates
>   WARNING : still subject to testing - especially symmetries.
>       direction              matrix element
>    alpha     beta       real part   imaginary part
>      1        1       1.0624706248    0.0000000000
>      1        2       0.5312353124    0.0000000000
>      1        3       0.5312353124    0.0000000000
>      2        1       0.5312353124    0.0000000000
>      2        2       1.0624706248    0.0000000000
>      2        3       0.5312353124    0.0000000000
>      3        1       0.5312353124    0.0000000000
>      3        2       0.5312353124    0.0000000000
>      3        3       1.0624706248    0.0000000000
>
>   WARNING : Localization tensor in reciprocal space incomplete,
>             transformation to cartesian coordinates may be wrong.
>
> in DS 2.
>
>
> I am very grateful for any response.
>
> Thank you!
>
> Yours
>
> Igor Lukacevic
>
>
>
>
>
> pascal boulet wrote:
>
> -----BEGIN PGP SIGNED MESSAGE-----
> Hash: SHA1
>
>
>
>
>>
>
>>
>
>>> In which dataset (I presume the 1st)?
>
>
> No, I meant the tolvrs in DS 4-17. But first, as Xavier said, it is
> better to check the pseudopotential...
>
> Pascal
>
> - --
> Dr. pascal Boulet, computational chemist
> Laboratoire Chimie Provence, UMR 6264
> University of Aix-Marseille I
> Avenue Escadrille Normandie-Niemen
> 13397 Marseille Cedex 20
> France
> **********
> Tel. (+33) (0)491.63.71.17
> Fax. (+33) (0)491.63.71.11
> **********
> http://www.lc-provence.fr
> http://allos.up.univ-mrs.fr/boulet
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> -----BEGIN PGP SIGNATURE-----
> Version: GnuPG v1.4.9 (GNU/Linux)
> Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org
>
> iEYEARECAAYFAktMYvwACgkQNLjdBN1V75m5/QCfQ+BYXn4oTudBVnvpzVBDBC5U
> e/YAniEKGeEYxiVPFilixLkBc2ZQE0JT
> =tPZ9
> -----END PGP SIGNATURE-----
>
>
> !Input file for the anaddb code. Analysis of the SiO2 DDB
>
> !Flags
>  ifcflag   1     ! Interatomic force constant flag
>
> !Wavevector grid number 1 (coarse grid, from DDB)
>  brav    2      ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
>  ngqpt   3*6    ! Monkhorst-Pack indices
>  nqshft  1      ! number of q-points in repeated basic q-cell
>  q1shft  3*0.0
>
> !Effective charges
>     asr   1     ! Acoustic Sum Rule. 1 => imposed asymetrically
>  chneut   1     ! Charge neutrality requirement for effective charges.
>
> !Interatomic force constant info
>  dipdip  1      ! Dipole-dipole interaction treatment
>
> !Phonon band structure output for band2eps - See note near end for
> ! dealing with gamma LO-TO splitting issue.
>   eivec  4
>
> !Wavevector list number 1 (Reduced coordinates and normalization factor)
>  nph1l   141     ! number of phonons in list 1
>
>  qph1l   0.0000  0.0000  0.0000   1.0    !(gamma point)
>          0.01875 0.01875 0.0375   1.0
>          0.0375  0.0375  0.0750   1.0
>          0.05625 0.05625 0.1125   1.0
>          0.0750  0.0750  0.1500   1.0
>          0.09375 0.09375 0.1875   1.0
>          0.1125  0.1125  0.2250   1.0
>          0.13125 0.13125 0.2625   1.0
>          0.1500  0.1500  0.3000   1.0
>          0.16875 0.16875 0.3375   1.0
>          0.1875  0.1875  0.3750   1.0
>          0.20625 0.20625 0.4125   1.0
>          0.2250  0.2250  0.4500   1.0
>          0.24375 0.24375 0.4875   1.0
>          0.2625  0.2625  0.5250   1.0
>          0.28125 0.28125 0.5625   1.0
>          0.3000  0.3000  0.6000   1.0
>          0.31875 0.31875 0.6375   1.0
>          0.3375  0.3375  0.6750   1.0
>          0.35625 0.35625 0.7125   1.0
>          0.3750  0.3750  0.7500   1.0    !(K point)
>          0.38125 0.38125 0.7625   1.0
>          0.3875  0.3875  0.7750   1.0
>          0.39375 0.39375 0.7875   1.0
>          0.4000  0.4000  0.8000   1.0
>          0.40625 0.40625 0.8125   1.0
>          0.4125  0.4125  0.8250   1.0
>          0.41875 0.41875 0.8375   1.0
>          0.4250  0.4250  0.8500   1.0
>          0.43125 0.43125 0.8625   1.0
>          0.4375  0.4375  0.8750   1.0
>          0.44375 0.44375 0.8875   1.0
>          0.4500  0.4500  0.9000   1.0
>          0.45625 0.45625 0.9125   1.0
>          0.4625  0.4625  0.9250   1.0
>          0.46875 0.46875 0.9375   1.0
>          0.4750  0.4750  0.9500   1.0
>          0.48125 0.48125 0.9625   1.0
>          0.4875  0.4875  0.9750   1.0
>          0.49375 0.49375 0.9875   1.0
>          0.5000  0.5000  1.0000   1.0    !(X point)
>          0.525   0.525   1.0000   1.0
>          0.5500  0.5500  1.0000   1.0
>          0.575   0.575   1.0000   1.0
>          0.6000  0.6000  1.0000   1.0
>          0.625   0.625   1.0000   1.0
>          0.6500  0.6500  1.0000   1.0
>          0.675   0.675   1.0000   1.0
>          0.7000  0.7000  1.0000   1.0
>          0.725   0.725   1.0000   1.0
>          0.7500  0.7500  1.0000   1.0
>          0.775   0.775   1.0000   1.0
>          0.8000  0.8000  1.0000   1.0
>          0.825   0.825   1.0000   1.0
>          0.8500  0.8500  1.0000   1.0
>          0.875   0.875   1.0000   1.0
>          0.9000  0.9000  1.0000   1.0
>          0.925   0.925   1.0000   1.0
>          0.9500  0.9500  1.0000   1.0
>          0.975   0.975   1.0000   1.0
>          1.0000  1.0000  1.0000   1.0    !(gamma point)
>          0.975   0.975   0.975    1.0
>          0.9500  0.9500  0.9500   1.0
>          0.925   0.925   0.925    1.0
>          0.9000  0.9000  0.9000   1.0
>          0.875   0.875   0.875    1.0
>          0.8500  0.8500  0.8500   1.0
>          0.825   0.825   0.825    1.0
>          0.8000  0.8000  0.8000   1.0
>          0.775   0.775   0.775    1.0
>          0.7500  0.7500  0.7500   1.0
>          0.725   0.725   0.725    1.0
>          0.7000  0.7000  0.7000   1.0
>          0.675   0.675   0.675    1.0
>          0.6500  0.6500  0.6500   1.0
>          0.625   0.625   0.625    1.0
>          0.6000  0.6000  0.6000   1.0
>          0.575   0.575   0.575    1.0
>          0.5500  0.5500  0.5500   1.0
>          0.525   0.525   0.525    1.0
>          0.5000  0.5000  0.5000   1.0    !(L point)
>          0.5000  0.475   0.5000   1.0
>          0.5000  0.4500  0.5000   1.0
>          0.5000  0.425   0.5000   1.0
>          0.5000  0.4000  0.5000   1.0
>          0.5000  0.375   0.5000   1.0
>          0.5000  0.3500  0.5000   1.0
>          0.5000  0.325   0.5000   1.0
>          0.5000  0.3000  0.5000   1.0
>          0.5000  0.275   0.5000   1.0
>          0.5000  0.2500  0.5000   1.0
>          0.5000  0.225   0.5000   1.0
>          0.5000  0.2000  0.5000   1.0
>          0.5000  0.175   0.5000   1.0
>          0.5000  0.1500  0.5000   1.0
>          0.5000  0.125   0.5000   1.0
>          0.5000  0.1000  0.5000   1.0
>          0.5000  0.075   0.5000   1.0
>          0.5000  0.0500  0.5000   1.0
>          0.5000  0.025   0.5000   1.0
>          0.5000  0.0000  0.5000   1.0    !(X point)
>          0.5000  0.0125  0.5125   1.0
>          0.5000  0.0250  0.5250   1.0
>          0.5000  0.0375  0.5375   1.0
>          0.5000  0.0500  0.5500   1.0
>          0.5000  0.0625  0.5625   1.0
>          0.5000  0.0750  0.5750   1.0
>          0.5000  0.0875  0.5875   1.0
>          0.5000  0.1000  0.6000   1.0
>          0.5000  0.1125  0.6125   1.0
>          0.5000  0.1250  0.6250   1.0
>          0.5000  0.1375  0.6375   1.0
>          0.5000  0.1500  0.6500   1.0
>          0.5000  0.1625  0.6625   1.0
>          0.5000  0.1750  0.6750   1.0
>          0.5000  0.1875  0.6875   1.0
>          0.5000  0.2000  0.7000   1.0
>          0.5000  0.2125  0.7125   1.0
>          0.5000  0.2250  0.7250   1.0
>          0.5000  0.2375  0.7375   1.0
>          0.5000  0.2500  0.7500   1.0    !(W point)
>          0.5000  0.2625  0.7375   1.0
>          0.5000  0.2750  0.7250   1.0
>          0.5000  0.2875  0.7125   1.0
>          0.5000  0.3000  0.7000   1.0
>          0.5000  0.3125  0.6875   1.0
>          0.5000  0.3250  0.6750   1.0
>          0.5000  0.3375  0.6625   1.0
>          0.5000  0.3500  0.6500   1.0
>          0.5000  0.3625  0.6375   1.0
>          0.5000  0.3750  0.6250   1.0
>          0.5000  0.3875  0.6125   1.0
>          0.5000  0.4000  0.6000   1.0
>          0.5000  0.4125  0.5875   1.0
>          0.5000  0.4250  0.5750   1.0
>          0.5000  0.4375  0.5625   1.0
>          0.5000  0.4500  0.5500   1.0
>          0.5000  0.4625  0.5375   1.0
>          0.5000  0.4750  0.5250   1.0
>          0.5000  0.4875  0.5125   1.0
>          0.5000  0.5000  0.5000   1.0    !(L point)
>
> !Wavevector list number 2 (Cartesian directions for non-analytic gamma
> phonons)
>
> !The output for this calculation must be cut-and-pasted into the
> ! t59_out.freq file to be used as band2eps input to get proper LO-TO
> ! splitting at gamma.  Note that gamma occurrs twice.
>
>  nph2l    1       ! number of directions in list 2
>
>  qph2l   1.0  0.0  0.0    0.0
> # This line added when defaults were changed (v5.3) to keep the previous,
> old behaviour
>  symdynmat 0
>
> trf.ddb.out
> ZrO2 phonons on 3*6 mesh ecut 40
> 17
> t11o_DS1_DDB
> t11o_DS3_DDB
> t11o_DS4_DDB
> t11o_DS5_DDB
> t11o_DS6_DDB
> t11o_DS7_DDB
> t11o_DS8_DDB
> t11o_DS9_DDB
> t11o_DS10_DDB
> t11o_DS11_DDB
> t11o_DS12_DDB
> t11o_DS13_DDB
> t11o_DS14_DDB
> t11o_DS15_DDB
> t11o_DS16_DDB
> t11o_DS17_DDB
> t11o_DS18_DDB
>
> # Crystalline ZrO2 - fluorite - cubic fcc - Fm-3m #225 : computation of the
> phonon spectrum
>
>   ndtset   18
> #Set 1 : ground state self-consistency
>
>  getwfk1   0            # Cancel default
>  kptopt1   1            # Automatic generation of k points, taking
>                         # into account the symmetry
>    nqpt1   0            # Cancel default
>  tolvrs1   1.0d-18      # SCF stopping criterion (modify default)
>  rfphon1   0            # Cancel default
>
> #Q vectors for all datasets
>
> #Complete set of symmetry-inequivalent qpt chosen to be commensurate
> # with kpt mesh so that only one set of GS wave functions is needed.
> #Generated automatically by running GS calculation with kptopt=1,
> # nshift=0, shiftk=0 0 0 (to include gamma) and taking output kpt set
> # file as qpt set. Set nstep=1 so only one iteration runs.
>
>     nqpt   1            # One qpt for each dataset (only 0 or 1 allowed)
>                         # This is the default for all datasets and must
>                         #  be explicitly turned off for dataset 1.
>
>     qpt2   0.00000000E+00  0.00000000E+00  0.00000000E+00
>     qpt3   0.00000000E+00  0.00000000E+00  0.00000000E+00
>     qpt4   1.66666667E-01  0.00000000E+00  0.00000000E+00
>     qpt5   3.33333333E-01  0.00000000E+00  0.00000000E+00
>     qpt6   5.00000000E-01  0.00000000E+00  0.00000000E+00
>     qpt7   1.66666667E-01  1.66666667E-01  0.00000000E+00
>     qpt8   3.33333333E-01  1.66666667E-01  0.00000000E+00
>     qpt9   5.00000000E-01  1.66666667E-01  0.00000000E+00
>     qpt10 -3.33333333E-01  1.66666667E-01  0.00000000E+00
>     qpt11 -1.66666667E-01  1.66666667E-01  0.00000000E+00
>     qpt12  3.33333333E-01  3.33333333E-01  0.00000000E+00
>     qpt13  5.00000000E-01  3.33333333E-01  0.00000000E+00
>     qpt14 -3.33333333E-01  3.33333333E-01  0.00000000E+00
>     qpt15  5.00000000E-01  5.00000000E-01  0.00000000E+00
>     qpt16  5.00000000E-01  3.33333333E-01  1.66666667E-01
>     qpt17 -3.33333333E-01  3.33333333E-01  1.66666667E-01
>     qpt18 -3.33333333E-01  5.00000000E-01  1.66666667E-01
>
> #Set 2 : Response function calculation of d/dk wave function
>
>    iscf2   -3         # Need this non-self-consistent option for d/dk
>  kptopt2   2          # Modify default to use time-reversal symmetry
>  rfphon2   0          # Cancel default
>  rfelfd2   2          # Calculate d/dk wave function only
>  tolvrs2   0.0        # Cancel default for d/dk
>  tolwfr2   1.0d-22    # Use wave function residual criterion instead
>
> #Set 3 : Response function calculation of Q=0 phonons and electric field
> pert.
>
>  getddk3   2          # d/dk wave functions from last dataset
>  kptopt3   2          # Modify default to use time-reversal symmetry
>  rfelfd3   3          # Electric-field perturbation response only
>
> #Sets 4-17 : Finite-wave-vector phonon calculations (defaults for all
> datasets)
>
>   getwfk   1          # Use GS wave functions from dataset1
>   kptopt   3          # Need full k-point set for finite-Q response
>   rfphon   1          # Do phonon response
>  rfatpol   1 3        # Treat displacements of all atoms
>    rfdir   1 1 1      # Do all directions (symmetry will be used)
>   tolvrs   1.0d-22    # This default is active for sets 3-10
>
> #######################################################################
> #Common input variables
>
> #Definition of the unit cell
>    acell   3*9.46
>   angdeg   90  90  90
>   brvltt  -1
>  spgroup   225
>
> #Definition of the atom types
>   ntypat   2
>    znucl   40 8 8
>
> #Definition of the atoms
>    natom   3
>    typat   1 2 2
>
>     xred   0.00  0.00  0.00
>            0.25  0.25  0.25
>            0.75  0.75  0.75
>
> #Gives the number of band, explicitely (do not take the default)
>    nband   14
>
> #Exchange-correlation functional
>
>      ixc   3
>
> #Definition of the planewave basis set
>
>     ecut   40
>
> #Definition of the k-point grid
>  nshiftk   4
>  shiftk    0.5  0.5  0.5
>            0.5  0.0  0.0
>            0.0  0.5  0.0
>            0.0  0.0  0.5
>  ngkpt     3*6
>
> #Definition of the SCF procedure
>    iscf    7              # Use Pulay mixing sheme for SCF cycle
> npulayit    10             # Number of Pulay iterations
>  nnsclo    4              # Number of non-self consistent loops
>   nline    8              # Number of line minimisations
>
>  diemac    4
>
>  timopt    2
>
>



--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
         matthieu.jean.verstraete@gmail.com



-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Prof. Matthieu Verstraete

Universite de Liège
Institut de Physique, Bat. B5, 3/7
Allée du 6 aout, 17
B- 4000 Sart Tilman, Liège
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax   : +32 4 366 36 29

Mail : matthieu.verstraete@ulg.ac.be
          matthieu.jean.verstraete@gmail.com