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Re: [abinit-forum] phonon dispersion in ZrO2

From: Igor Lukacevic <ilukacevic@fizika.unios.hr>
To: forum@abinit.org
Subject: Re: [abinit-forum] phonon dispersion in ZrO2
Date: Sat, 16 Jan 2010 12:21:31 +0100

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:

4B4C62FD.2000907@univ-provence.fr" type="cite"> -----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
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!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

Attachment: ZrO2_rs_16012010.agr
Description: application/grace

[abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, pascal boulet, 01/12/2010
  - Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
    - Re: [abinit-forum] phonon dispersion in ZrO2, pascal boulet, 01/12/2010
      - Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
      - Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/16/2010
- Re: [abinit-forum] phonon dispersion in ZrO2, Xavier Gonze, 01/12/2010
  - Re: [abinit-forum] phonon dispersion in ZrO2, Igor Lukacevic, 01/12/2010
    - Re: Re: [abinit-forum] phonon dispersion in ZrO2, ilukacevic, 01/18/2010