Dear Stefano,
thanks a lot for your kind reply! One thing is still not clear for me.
Could you please clarify it? Please see below.
> the corresponding relevant real space vectors vectors are
therefore given by
> r(i) = (n1-1)*at(i,1)+(n2-1)*at(i,2)+(n3-1)*at(i,3) + their
periodic refolding to points nearest the origin
> a few examples should clarify:
> 1 1 1 -> r = 0
> 2 1 1 -> r = a1
> 8 1 1 -> r = -a1
It’s true for the same atoms, for example
8 8 8
1 1 1 1 (atom1=atom2=1)
1 1 1 5.72142674655E-02
2 1 1 -1.06343912107E-02
3 1 1 1.01649714042E-04
4 1 1 4.15611567060E-06
5 1 1 -6.46046533014E-06
6 1 1 4.15611567060E-06
7 1 1 1.01649714042E-04
8 1 1 -1.06343912107E-02
and indeed
1 1 1 -> r = 0
2 1 1 -> r = a1
8 1 1 -> r = -a1
However, if we take
3 5 0 7.3434758 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1.000000000 0.000000000 0.000000000
0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 1.000000000
1 'Sr ' 79860.7444956297
2 'Ti ' 43628.1015381455
3 'O ' 14582.5610075711
1 1 0.0000000000 0.0000000000 0.0000000000
2 2 0.5000000000 0.5000000000 0.5000000000
3 3 0.5000000000 0.5000000000 0.0000000000
4 3 0.5000000000 0.0000000000 0.5000000000
5 3 0.0000000000 0.5000000000 0.5000000000
T
6.2439081 0.0000000 0.0000000
0.0000000 6.2439081 0.0000000
0.0000000 0.0000000 6.2439081
1
2.4363133 0.0000000 0.0000000
0.0000000 2.4363133 0.0000000
0.0000000 0.0000000 2.4363133
2
7.3260124 0.0000000 0.0000000
0.0000000 7.3260124 0.0000000
0.0000000 0.0000000 7.3260124
3
-2.0082996 0.0000000 0.0000000
0.0000000 -2.0082996 0.0000000
0.0000000 0.0000000 -5.7457266
4
-2.0082996 0.0000000 0.0000000
0.0000000 -5.7457266 0.0000000
0.0000000 0.0000000 -2.0082996
5
-5.7457266 0.0000000 0.0000000
0.0000000 -2.0082996 0.0000000
0.0000000 0.0000000 -2.0082996
8 8 8
…..
…..
1 1 1 2 (*atom1(atom of origin)=2, atoms2=1*)
1 1 1 -1.52661521097E-03
2 1 1 -1.52661520884E-03
3 1 1 -2.40826237874E-04
4 1 1 -1.56748657082E-04
5 1 1 -9.53993420913E-05
6 1 1 -9.53993442291E-05
7 1 1 -1.56748429042E-04
8 1 1 -2.40826009834E-04
and R-R0 is not anymore (n1-1)*a+(n2-1)*b+(n3-1)*c, but should include
difference between atoms like
R-R0=(n1-1)*a+(n2-1)*b+(n3-1)*c+( R_cell(atom1) – R_cell(atom2))
this way
1 1 1 -1.52661521097E-03 R-R0=-a/2
2 1 1 -1.52661520884E-03 R-R0= a/2
3 1 1 -2.40826237874E-04 R-R0= 3a/2
4 1 1 -1.56748657082E-04
5 1 1 -9.53993420913E-05
6 1 1 -9.53993442291E-05
7 1 1 -1.56748429042E-04
8 1 1 -2.40826009834E-04 R-R0=-3a/2
Moreover in SUBROUTINE frc_blk i don’t find the place where the
difference between atoms is taken into account
…
r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3)
…
arg = tpi*(q(1)*r(1) + q(2)*r(2) + q(3)*r(3))
DO ipol=1, 3
DO jpol=1, 3
dyn(ipol,jpol,na,nb) = &
dyn(ipol,jpol,na,nb) + &
(frc(m1,m2,m3,ipol,jpol,na,nb)+f_of_q(ipol,jpol,na,nb)) &
*CMPLX(COS(arg),-SIN(arg),kind=DP)*weight
…
another small question why in SUBROUTINE frc_blk the summation goes
from -2N to 2N ???
DO n1=-2*nr1,2*nr1
DO n2=-2*nr2,2*nr2
DO n3=-2*nr3,2*nr3
Alexander
From: pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org]
On Behalf Of stefano de gironcoli
Sent: 06 November 2014 18:55
To: PWSCF Forum
Subject: Re: [Pw_forum] IFCs and supercell
dear Alexander,
the grid correspond to a 8x8x8 supercell (or rather to the FFT of
a 8x8x8 q-point grid ... which is the same)
atomic pairs are specified by the indices of the two atoms in the
unit cell plus the direct lattice vector connecting the two cells in
which they are located with two important details to be considered
1) the origin is the 1,1,1 element of the list
2) the IFC are obtained by a FFT from the dynamical matrices of
the q-point grid and are therefore written assuming 8 8 8 periodicity
(in the present case)
the corresponding relevant real space vectors vectors are
therefore given by
r(i) = (n1-1)*at(i,1)+(n2-1)*at(i,2)+(n3-1)*at(i,3) + their
periodic refolding to points nearest the origin
a few examples should clarify:
1 1 1 -> r = 0
2 1 1 -> r = a1
8 1 1 -> r = -a1
the routine weight play the fundamental role of trimming the
vector in such a way the only the points inside the wigner-seitze
cell of the supercell contribute
weight (r) = 1 if r is inside the WS cell
weight (r) = 0 if r is ouside the WS cell
weight (r) = 1/(n+1) if r is on the surface of the WS cell where
n is the number of planes that pass through it
stefano
On 11/06/2014 06:14 PM, Kvasov Alexander wrote:
Dear All,
My question is: how the supercell (which is used by q2r and matdyn) is
specified? If anybody has any information about this I would highly
appreciate.
“fltau” option of matdyn gives atomic positions only for 1 cell and
not for N1xN2xN3 supercell.
Apparently, there are some tricks… for example, here one has some IFCs
for 8x8x8 grid of SrTiO3
...
8 8 8
1 1 1 1
1 1 1 5.72142674655E-02
2 1 1 -1.06343912107E-02
3 1 1 1.01649714042E-04
4 1 1 4.15611567060E-06
5 1 1 -6.46046533014E-06
6 1 1 4.15611567060E-06
7 1 1 1.01649714042E-04
8 1 1 -1.06343912107E-02
...
1. first, IFC values decries with N1 and then increase, so they have
to be shuffled
2. second, it seems SUBROUTINE setupmat and frc_blk is the right place
to look for this
…
DO na=1, nat
DO nb=1, nat
total_weight=0.0d0
DO n1=-2*nr1,2*nr1
DO n2=-2*nr2,2*nr2
DO n3=-2*nr3,2*nr3
!
! SUM OVER R VECTORS IN THE SUPERCELL - VERY VERY SAFE RANGE!
!
DO i=1, 3
r(i) = n1*at(i,1)+n2*at(i,2)+n3*at(i,3)
END DO
…
but summation goes from -2N to 2N, which is not clear for me.
3. what is “weight” in SUBROUTINE setupmat and frc_blk
If anybody could explain what is going on here it would be great!
Sincerely yours,
Alexander Kvasov
Scientist
Ceramics Laboratory (LC)
École Polytechnique Fédérale de Lausanne (EPFL)
Phone: +41 21 693 5805
Address:
EPFL STI IMX LC
MXD 220 (Bâtiment MXD) Station 12
1015 Lausanne, Switzerland
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