Fe3GeTe2_JXC.inp
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# SPR-KKR input file Fe3GeTe2_JXC.inp
# created by xband on Wed Oct 19 00:10:47 CST 2022
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CONTROL DATASET = Fe3GeTe2
ADSI = JXC
POTFIL = Fe3GeTe2.pot_new_new
PRINT = 0
MODE SP-SREL
TAU BZINT= POINTS NKTAB= 250
ENERGY GRID={5} NE={30}
EMIN=-0.2 Ry
TASK JXC CLURAD=5.0
Fe3GeTe2.sys
Generated by cif2cell 1.2.10. : Failed to get author information, No journal information.
Fe3GeTe2.sys
xband-version
5.0
dimension
3D
Bravais lattice
11 hexagonal primitive 6/mmm D_6h
space group number (ITXC and AP)
194 457
structure type
UNKNOWN
lattice parameter A [a.u.]
7.514117891430
ratio of lattice parameters b/a c/a
1.000000000000 4.113814098534
lattice parameters a b c [a.u.]
7.514117891430 7.514117891430 30.911684119810
lattice angles alpha beta gamma [deg]
90.000000000000 90.000000000000 120.000000000000
primitive vectors (cart. coord.) [A]
0.866025403784 -0.500000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 4.113814098534
number of sites NQ
12
IQ ICL basis vectors (cart. coord.) [A] RWS [a.u.] NLQ NOQ ITOQ
1 1 0.288675134595 0.500000000000 0.370983755406 3.109661743277 2 1 1
2 1 0.288675134595 0.500000000000 1.685923293861 3.109661743277 2 1 1
3 1 0.577350269190 0.000000000000 2.427890804673 3.109661743277 2 1 1
4 1 0.577350269190 0.000000000000 3.742830343128 3.109661743277 2 1 1
5 2 0.288675134595 0.500000000000 3.085360573900 3.109661743277 2 1 2
6 2 0.577350269190 0.000000000000 1.028453524633 3.109661743277 2 1 2
7 3 0.000000000000 0.000000000000 0.706753262128 3.109661743277 3 1 3
8 3 0.000000000000 0.000000000000 1.350153787139 3.109661743277 3 1 3
9 3 0.000000000000 0.000000000000 2.763660311395 3.109661743277 3 1 3
10 3 0.000000000000 0.000000000000 3.407060836406 3.109661743277 3 1 3
11 4 0.288675134595 0.500000000000 1.028453524633 3.109661743277 3 2 4 5
12 4 0.577350269190 0.000000000000 3.085360573900 3.109661743277 3 2 4 5
number of sites classes NCL
4
ICL WYCK NQCL IQECL (equivalent sites)
1 - 4 1 2 3 4
2 - 2 5 6
3 - 4 7 8 9 10
4 - 2 11 12
number of atom types NT
5
IT ZT TXTT NAT CONC IQAT (sites occupied)
1 52 Te 4 1.000 1 2 3 4
2 32 Ge 2 1.000 5 6
3 26 Fe 4 1.000 7 8 9 10
4 0 Vc 2 0.200 11 12
5 26 Fe 2 0.800 11 12
Can someone tell me what went wrong? Thank you very much!
SPRKKR uses the mean field approximation (MFA) to calculate the Curie temperature. MFA is known to over-estimate Curie temperature.
For better results you can use Monte Carlo simulations (package : VAMPIRE, uppASD) for calculating Tc.
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