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phonon and Alchemical mixing of PSPs

From: kxyhu@yahoo.com.cn
To: forum@abinit.org
Subject: phonon and Alchemical mixing of PSPs
Date: Wed, 10 Dec 2003 03:55:06 +0100

Hello everyone,

I test the phonon and Alchemical mixing of PSPs with Ba0.5Sr0.5TiO3.
Some points are acceptable comparing with other person's results but when
plot the phonon dispersion curves only the G--X segment is acceptable .Other
segments are not acceptable. What is the reason ?

These are the pseudopotentials which is download from the website directly.
8o.psp.mod
22ti.psp.mod
56ba.psp.mod
38sr.950923.mod

The ABINIT input files
ndtset 8
#ground state calculation
kptopt1 1
prtden1 1
tolvrs1 1.0d-20
#response function calculation
rfelfd2 2
rfdir2 1 0 0
nqpt2 1
qpt2 0.0 0.0 0.0
getwfk2 -1
kptopt2 2
iscf2 -3
tolwfr2 1.0d-24
#response function calculation
rfphon3 1
rfatpol3 1 5
rfelfd3 3
rfdir3 1 1 1
nqpt3 1
qpt3 0.0 0.0 0.0
getwfk3 -2
getddk3 -1
kptopt3 2
tolvrs3 1.0d-10
#Response Function calculation : phonon at X
rfphon4 1
rfatpol4 1 5
rfdir4 1 1 1
nqpt4 1
qpt4 0.5 0.0 0.0
getwfk4 1
kptopt4 3
tolvrs4 1.0d-10
#Response Function calculation : phonon at L
rfphon5 1
rfatpol5 1 5
rfdir5 1 1 1
nqpt5 1
qpt5 0.5 0.5 0.0
getwfk5 1
kptopt5 3
tolvrs5 1.0d-10
#Response Function calculation : phonon at R
rfphon6 1
rfatpol6 1 5
rfdir6 1 1 1
nqpt6 1
qpt6 0.5 0.5 0.5
getwfk6 1
kptopt6 3
tolvrs6 1.0d-10
#Non-self consistent ground-state calculation, with q=(0.25 0.25 0.25)
nqpt7 1
qpt7 0.25 0.25 0.25
getwfk7 1
getden7 1
kptopt7 3
tolwfr7 1.0d-22
iscf7 -2
#Response Function calculation : phonon at q=(0.25 0.25 0.25)
rfphon8 1
rfatpol8 1 5
rfdir8 1 1 1
nqpt8 1
qpt8 0.25 0.25 0.25
getwfk8 1
getwfq8 7
kptopt8 3
tolvrs8 1.0d-10
#common input
acell 3*7.47
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
natom 5
type 1 1 1 2 3
xred

0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0
0.5 0.5 0.5
0.0 0.0 0.0
ecut 55.0
nband 30
kptrlatt
6 0 0
0 6 0
0 0 6
nstep 500
ixc 3
diemac 5.0
# mixture of the potentioals
npsp 4
znucl 8 22 56 38
ntype 3
ntypalch 1
mixalch 0.5 0.5
npspalch 2

The ANADDB input files
!Input file for the ifc code. Analysis of the BaTiO3 DDB
!Flags
dieflag 2 ! 2=> electronic dielectric tensor only
ifcflag 1 ! Interatomic force constant flag
!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
ifcana 1 ! Analysis of the IFCs
ifcout 21 ! Number of IFC's written in the output, per atom
natifc 2 ! Number of atoms in the cell for which ifc's are analysed
atifc 2 3 ! List of atoms
!Wavevector grid number 1 (coarse grid, from DDB)
brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.)
ngqpt 2 2 2 ! Monkhorst-Pack indices
nqshft 1 ! number of q-points in repeated basic q-cell
q1shft 3*0.0
!Wavevector list number 1 (Reduced coordinates and normalization factor)
nph1l 32 ! number of phonons in list 1
qph1l 0.0 0.0 0.0 1.0 (G point)
0.1 0.0 0.0 1.0
0.2 0.0 0.0 1.0
0.3 0.0 0.0 1.0
0.4 0.0 0.0 1.0
0.5 0.0 0.0 1.0 (X point)
0.1 0.1 0.0 1.0
0.2 0.2 0.0 1.0
0.3 0.3 0.0 1.0
0.4 0.4 0.0 1.0
0.5 0.5 0.0 1.0 (M point)
0.429 0.429 0.858 1.0
0.358 0.358 0.716 1.0
0.286 0.286 0.572 1.0
0.215 0.215 0.430 1.0
0.143 0.143 0.286 1.0
0.072 0.072 0.144 1.0
0.0 0.0 0.0 1.0 (G point)
0.025 0.025 0.025 1.0
0.050 0.050 0.050 1.0
0.075 0.075 0.075 1.0
0.100 0.100 0.100 1.0
0.125 0.125 0.125 1.0
0.250 0.250 0.250 1.0
0.275 0.275 0.275 1.0
0.3 0.3 0.3 1.0
0.325 0.325 0.325 1.0
0.375 0.375 0.375 1.0
0.4 0.4 0.4 1.0
0.425 0.425 0.425 1.0
0.475 0.475 0.475 1.0
0.5 0.5 0.5 1.0 (R point)
nph2l 1
qph2l 0.0 0.0 1.0 0.0

Thank you very much
hu

phonon and Alchemical mixing of PSPs, kxyhu, 12/10/2003