[Wien] Querry in a resultant structure
Abderrahmane Reggad
jazairdz at gmail.com
Tue Oct 31 21:06:46 CET 2017
Hello again
I have repeated the calculation using the low symmetry structure and i
found a close results to those of the monoclinic one.
I have checked the wyckoof positions and the symmetry operations of the
orthorhombic and the monoclinic structures and I have found that the later
is a subgroup of the former and the only difference is the change of the
lattice parameters and the atomic positions.
Here is the low symmetry structure
MnP-Pnma-afmIII2
P LATTICE,NONEQUIV.ATOMS:
4
MODE OF CALC=RELA
unit=bohr
11.637501 6.731303 11.245005 90.000000 90.000000 90.000000
ATOM -1: X=0.00032814 Y=0.25000000
Z=0.24996705
MULT= 2 ISPLIT=
8
-1: X=0.99967186 Y=0.75000000
Z=0.75003295
Ni1 NPT= 781 R0=0.00005000 RMT= 2.25 Z:
28.0
LOCAL ROT MATRIX: 0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
1.0000000 0.0000000
0.0000000
ATOM -2: X=0.50030217 Y=0.25000000
Z=0.25003393
MULT= 2 ISPLIT=
8
-2: X=0.49969783 Y=0.75000000
Z=0.74996607
Ni2 NPT= 781 R0=0.00005000 RMT= 2.25 Z:
28.0
LOCAL ROT MATRIX: 0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
1.0000000 0.0000000
0.0000000
ATOM -3: X=0.25012913 Y=0.25000000
Z=0.58455708
MULT= 2 ISPLIT=
8
-3: X=0.74987087 Y=0.75000000
Z=0.41544292
S 1 NPT= 781 R0=0.00010000 RMT= 1.84 Z:
16.0
LOCAL ROT MATRIX: 0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
1.0000000 0.0000000
0.0000000
ATOM -4: X=0.75011125 Y=0.25000000
Z=0.91545439
MULT= 2 ISPLIT=
8
-4: X=0.24988875 Y=0.75000000
Z=0.08454561
S 2 NPT= 781 R0=0.00010000 RMT= 1.84 Z:
16.0
LOCAL ROT MATRIX: 0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
1.0000000 0.0000000
0.0000000
4 NUMBER OF SYMMETRY
OPERATIONS
-1 0 0
0.00000000
0-1 0
0.00000000
0 0-1
0.00000000
1
1 0 0
0.00000000
0 1 0
0.00000000
0 0 1
0.00000000
2
-1 0 0
0.00000000
0 1 0
0.50000000
0 0-1
0.00000000
3
1 0 0
0.00000000
0-1 0
0.50000000
0 0 1
0.00000000
4
Here is the monoclinic low symmetry structure
NiS-MnP-afmIII
P LATTICE,NONEQUIV.ATOMS: 4
11_P21/m
MODE OF CALC=RELA
unit=bohr
11.262961 10.563150 7.029377 90.000000 90.000000 90.000000
ATOM -1: X=0.25021227 Y=0.99991424
Z=0.25000000
MULT= 2 ISPLIT=
8
-1: X=0.74978773 Y=0.00008576
Z=0.75000000
Ni1 NPT= 781 R0=0.00005000 RMT= 2.13 Z:
28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
ATOM -2: X=0.75024661 Y=0.50012576
Z=0.75000000
MULT= 2 ISPLIT=
8
-2: X=0.24975339 Y=0.49987424
Z=0.25000000
Ni2 NPT= 781 R0=0.00005000 RMT= 2.13 Z:
28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
ATOM -3: X=0.08986359 Y=0.75012482
Z=0.75000000
MULT= 2 ISPLIT=
8
-3: X=0.91013641 Y=0.24987518
Z=0.25000000
S 1 NPT= 781 R0=0.00010000 RMT= 1.74 Z:
16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
ATOM -4: X=0.41013993 Y=0.25012471
Z=0.75000000
MULT= 2 ISPLIT=
8
-4: X=0.58986007 Y=0.74987529
Z=0.25000000
S 2 NPT= 781 R0=0.00010000 RMT= 1.74 Z:
16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
0.0000000
0.0000000 0.0000000
1.0000000
4 NUMBER OF SYMMETRY
OPERATIONS
1 0 0
0.00000000
0 1 0
0.00000000
0 0 1
0.00000000
1
-1 0 0
0.00000000
0-1 0
0.00000000
0 0 1
0.50000000
2
-1 0 0
0.00000000
0-1 0
0.00000000
0 0-1
0.00000000
3
1 0 0
0.00000000
0 1 0
0.00000000
0 0-1
0.50000000
4
The results are as follows respectively
AFMIII2
Equation of state: Birch-Murnaghan info 2
E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)]
--> eta = (V0/V)**(1/3)
Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
V0,B(GPa),BP,E0 760.8174 104.6494 4.1456 -15359.539382
vol energy de(Birch-Murnaghan) Pressure(GPa)
762.9081 -15359.539337 -0.000025 -0.286
739.3131 -15359.536947 -0.000163 3.184
715.7179 -15359.528892 0.000074 7.259
880.8836 -15359.487014 0.000040 -11.327
786.5033 -15359.536637 0.000170 -3.244
810.0984 -15359.529313 0.000130 -5.768
833.6935 -15359.517895 -0.000258 -7.922
857.2887 -15359.503959 0.000032 -9.760
Sigma: 0.000136
AFMIII
Equation of state: Birch-Murnaghan info 2
E = E0 + 9/16*(B/14703.6)*V0*[(eta**2-1)**3*BP + (eta**2-1)**2*(6-4*eta**2)]
--> eta = (V0/V)**(1/3)
Pressure = 3/2*B*(eta**7 - eta**5)*(1 + 3/4*(BP-4)*[eta**2 - 1])
V0,B(GPa),BP,E0 755.1004 104.2740 3.9091 -15359.563916
vol energy de(Birch-Murnaghan) Pressure(GPa)
654.2035 -15359.503937 0.000401 19.797
633.9704 -15359.472984 0.000631 25.661
613.7373 -15359.432112 -0.000393 32.413
755.3690 -15359.563593 -0.000322 -0.037
775.6021 -15359.562384 0.000357 -2.651
795.8352 -15359.556773 0.000006 -4.944
816.0684 -15359.548718 0.000169 -6.957
836.3015 -15359.537517 -0.000217 -8.723
674.4366 -15359.526506 -0.000678 14.691
694.6697 -15359.544094 -0.000172 10.238
714.9029 -15359.555599 -0.000020 6.348
735.1359 -15359.562197 0.000237 2.944
Sigma: 0.000361
Best regards
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