[Wien] Help on Core hole calculations
Israel Omar Perez Lopez
israel.perez at uacj.mx
Mon May 20 04:43:39 CEST 2019
So, you are saying that from this file
Title
P LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
ATOM -1: X=0.35500000 Y=0.35500000 Z=0.35500000
ATOM -1:X= 0.64500000 Y=0.64500000 Z=0.64500000
ATOM -1:X= 0.85500000 Y=0.85500000 Z=0.85500000
ATOM -1:X= 0.14500000 Y=0.14500000 Z=0.14500000
Fe NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.000
ATOM 2: X=0.94499999 Y=0.55500000 Z=0.25000000
ATOM 2:X= 0.05500001 Y=0.44500000 Z=0.75000000
ATOM 2:X= 0.55500000 Y=0.25000000 Z=0.94499999
ATOM 2:X= 0.44500000 Y=0.75000000 Z=0.05500001
ATOM 2:X= 0.25000000 Y=0.94499999 Z=0.55500000
ATOM 2:X= 0.75000000 Y=0.05500001 Z=0.44500000
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
After splitting and symmetrizing, I will arrive at this
R LATTICE,NONEQUIV.ATOMS: 3 161_R3c
9.519303 9.519303 26.005203 90.000000 90.000000120.000000
ATOM -1: X=0.14500000 Y=0.14500000 Z=0.14500000
Fe1 NPT= 781 R0=0.00005000 RMT= 1.97 Z: 26.000
ATOM -2: X=0.05500001 Y=0.75000000 Z=0.44500000
O NPT= 781 R0=0.00010000 RMT= 1.69 Z: 8.000
ATOM -3: X=0.35500000 Y=0.35500000 Z=0.35500000
Fe2 NPT= 781 R0=0.00005000 RMT= 1.97 Z: 26.000
?????
Now, oxygen had multiplicity 6 and now it has 1. Is this correct? Also
The original cell has 10 atoms and this one has much less and it is quite different from the original.
Dr. Israel Pérez
Institute of Engineering and Technology
Department of Physics and Mathematics,
Universidad Autónoma de Ciudad Juárez
Av. del Charro 450 Nte., Col. Partido Romero,
Ciudad Juárez, Juarez Chihuahua. Mexico C. P. 32310
Tel: +52 (656) 688 4887
National Council of Science and Technology
Insurgentes Sur No. 1582,
Col. Crédito Constructor, C.P. 03940
Del. Benito Juárez, México D. F.
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of delamora <delamora at unam.mx>
Sent: Sunday, May 19, 2019 7:56:45 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Help on Core hole calculations
Professor Blaha, Israel,
The following suggestion does not work;
-----------------------------------
No. You should not run a supercell for a R structure, since this will
even with 1x1x1 create a 3 times (conventional hexagonal) cell.
Instead,
i) remove the spacegroup and change to "R"-lattice.
ii) split the 4 Fe positions into 2 and 2 (Fe1 and Fe2). This splitting
can be done in different ways (up-up-dn-dn along z; or in other ways.
Please check literature which one is correct). After nn (or sgroup) you
should have only 2 Fe positions.
-----------------------------------
The original cell is;
Title
R LATTICE,NONEQUIV.ATOMS: 2 167_R-3c
MODE OF CALC=RELA unit=ang
9.519310 9.519310 26.005287 90.000000 90.000000120.000000
ATOM -1: X=0.35500000 Y=0.35500000 Z=0.35500000
ATOM -1:X= 0.64500000 Y=0.64500000 Z=0.64500000
ATOM -1:X= 0.85500000 Y=0.85500000 Z=0.85500000
ATOM -1:X= 0.14500000 Y=0.14500000 Z=0.14500000
Fe NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.000
ATOM 2: X=0.94499999 Y=0.55500000 Z=0.25000000
ATOM 2:X= 0.05500001 Y=0.44500000 Z=0.75000000
ATOM 2:X= 0.55500000 Y=0.25000000 Z=0.94499999
ATOM 2:X= 0.44500000 Y=0.75000000 Z=0.05500001
ATOM 2:X= 0.25000000 Y=0.94499999 Z=0.55500000
ATOM 2:X= 0.75000000 Y=0.05500001 Z=0.44500000
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
.................................
but if space group 167 is changed to R the cell is changed to
.................................
Title
R LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
9.519310 9.519310 26.005287 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35500000
ATOM -1:X= 0.64500000 Y=0.64500000 Z=0.64500000
ATOM -1:X= 0.85500000 Y=0.85500000 Z=0.85500000
ATOM -1:X= 0.14500000 Y=0.14500000 Z=0.14500000
Fe NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.000
ATOM 2: X=0.97166667 Y=0.33333333 Z=0.58333333
ATOM 2:X= 0.05500001 Y=0.44500000 Z=0.75000000
ATOM 2:X= 0.55500000 Y=0.25000000 Z=0.94499999
ATOM 2:X= 0.44500000 Y=0.75000000 Z=0.05500001
ATOM 2:X= 0.25000000 Y=0.94499999 Z=0.55500000
ATOM 2:X= 0.75000000 Y=0.05500001 Z=0.44500000
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
.................................
but if instead one changes 167 to P, but the cell parameters are changed to
10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
then the cell has all the characteristics of the original but the Fe can be split into 'up' and 'dn'
.................................
Title
P LATTICE,NONEQUIV.ATOMS: 2
MODE OF CALC=RELA unit=ang
10.263863 10.263863 10.263863 55.256000 55.256000 55.256000
ATOM -1: X=0.35500000 Y=0.35500000 Z=0.35500000
ATOM -1:X= 0.64500000 Y=0.64500000 Z=0.64500000
ATOM -1:X= 0.85500000 Y=0.85500000 Z=0.85500000
ATOM -1:X= 0.14500000 Y=0.14500000 Z=0.14500000
Fe NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.000
ATOM 2: X=0.94499999 Y=0.55500000 Z=0.25000000
ATOM 2:X= 0.05500001 Y=0.44500000 Z=0.75000000
ATOM 2:X= 0.55500000 Y=0.25000000 Z=0.94499999
ATOM 2:X= 0.44500000 Y=0.75000000 Z=0.05500001
ATOM 2:X= 0.25000000 Y=0.94499999 Z=0.55500000
ATOM 2:X= 0.75000000 Y=0.05500001 Z=0.44500000
O NPT= 781 R0=0.00010000 RMT= 2.0000 Z: 8.000
...............................................
After this one can split Fe, with two Fe 'up' and two 'dn' then 'sgroup' will modify the parameters and the SG=161
the cell will look different, since one Fe will be moved to 0,0,0 since it does not have inversion symmetry
but you can symmetrize it with
****
Fe2O3.outputsgroup;
.....
Note that shift vectors for this space group are defined
only up to the vector { Z, Z, Z }.
Here Z can take any value.
****
and obtain the cell that I suggested last friday
Pablo
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