[Wien] Ghost Bands and Fermi Energy of Zirconium
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Apr 16 14:23:34 CEST 2010
From what you have sent, I CANNOT see any ghostbands.
Ghosh SUDDHASATTWA schrieb:
>
>
> Dear Wien 2k Users,
>
> Please see the case.scf file below for hcp Zirconium
>
>
>
>
>
> ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Zr
>
> :e__0001: OVERALL ENERGY PARAMETER IS 0.3000
>
> OVERALL BASIS SET ON ATOM IS LAPW
>
> :E0_0001: E( 0)= 0.3000
>
> APW+lo
>
> :E0_0001: E( 0)= -2.9455 E(BOTTOM)= -3.081 E(TOP)= -2.810
>
> LOCAL ORBITAL
>
> :E1_0001: E( 1)= -1.3460 E(BOTTOM)= -1.630 E(TOP)= -1.062
>
> APW+lo
>
> :E1_0001: E( 1)= 0.3000
>
> LOCAL ORBITAL
>
> :E2_0001: E( 2)= 0.3000 E(BOTTOM)= 0.275 E(TOP)= -200.000
>
> APW+lo
>
>
>
> K= 0.00000 0.00000 0.00000 1
>
> :RKM : MATRIX SIZE 175LOs: 26 RKM= 7.63 WEIGHT= 1.00 PGR:
>
> EIGENVALUES ARE:
>
> :EIG00001: -2.9297690 -2.9220596 -1.3436871 -1.2839472
> -1.2792063
>
> :EIG00006: -1.2792063 -1.2730572 -1.2730572 0.2429379
> 0.4292157
>
> :EIG00011: 0.6743422 0.6920934 0.7318823 0.7318823
> 0.7679414
>
> :EIG00016: 0.7679414 0.8660814 0.8660814 0.9956052
> 0.9956052
>
> :EIG00021: 1.2873843 1.4530616 1.4902441 1.6017733
> 1.9006707
>
> :EIG00026: 1.9006708 1.9457553 1.9457553 1.9498055
> 2.1732916
>
> :EIG00031: 2.1732916 2.2355409 2.2355409 2.3393927
> 2.4557035
>
> ********************************************************
>
>
>
> :KPT : NUMBER OF K-POINTS: 640
>
> :GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
>
> Bandranges (emin - emax) and occupancy:
>
> :BAN00003: 3 -1.348357 -1.317292 2.00000000
>
> :BAN00004: 4 -1.346636 -1.283947 2.00000000
>
> :BAN00005: 5 -1.325269 -1.276457 2.00000000
>
> :BAN00006: 6 -1.321022 -1.276457 2.00000000
>
> :BAN00007: 7 -1.307800 -1.273057 2.00000000
>
> :BAN00008: 8 -1.301439 -1.273057 2.00000000
>
> :BAN00009: 9 0.242938 0.551335 2.00000000
>
> :BAN00010: 10 0.364102 0.575057 2.00000000
>
> :BAN00011: 11 0.492286 0.674483 1.97276644
>
> :BAN00012: 12 0.563207 0.692093 1.88373671
>
> :BAN00013: 13 0.633770 0.776231 0.14349684
>
> :BAN00014: 14 0.656822 0.805491 0.00000000
>
> :BAN00015: 15 0.727743 0.845510 0.00000000
>
> :BAN00016: 16 0.736505 1.025067 0.00000000
>
> :BAN00017: 17 0.809853 1.064978 0.00000000
>
> :BAN00018: 18 0.827952 1.080515 0.00000000
>
> Energy to separate low and high energystates: 0.19294
>
>
>
>
>
> :NOE : NUMBER OF ELECTRONS = 24.000
>
>
>
> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.65468
>
>
>
>
>
>
>
>
>
> :POS001: ATOM -1 POSITION = 0.33333 0.66667 0.25000 MULTIPLICITY = 2
> ZZ= 40.000 Zr
>
>
>
> LMMAX 7
>
> LM= 0 0 2 0 3 3 4 0 5 3 6 0 6 6
>
>
>
> :CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE 1 = 9.723338
>
> :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PZ,PXY, D-Z2,D-XY,X2Y2,D-XZ,YZ
>
> :QTL001: 2.2029 5.9563 1.5505 0.0122 1.9879 3.9684 0.0000 0.3534 0.6844
> 0.5128 0.0000 0.0000
>
> Q-s-low E-s-low Q-p-low E-p-low Q-d-low E-d-low Q-f-low
> E-f-low
>
> :EPL001: 1.9822 -2.9185 5.7906 -1.3067 0.0015 -1.3472 0.0005
> -1.3597
>
> Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi
> E-f-hi
>
> :EPH001: 0.2207 0.4396 0.1657 0.5392 1.5490 0.5539 0.0117
> 0.5754
>
> :VZZ001: EFG INSIDE SPHERE 1 = -1.869580 UP TO R = 2.50000
>
>
>
> :CHA : TOTAL VALENCE CHARGE INSIDE UNIT CELL = 24.000000
>
>
>
> :SUM : SUM OF EIGENVALUES = -23.133985623
>
>
>
>
>
> 1.ATOM Zr 9 CORE STATES
>
> :1S 001: 1S -1308.461439137 Ry
>
> :2S 001: 2S -180.331146005 Ry
>
> :2PP001: 2P* -164.978692206 Ry
>
> :2P 001: 2P -158.668194671 Ry
>
> :3S 001: 3S -28.645676357 Ry
>
> :3PP001: 3P* -22.931044760 Ry
>
> :3P 001: 3P -21.926409998 Ry
>
> :3DD001: 3D* -11.854585557 Ry
>
> :3D 001: 3D -11.671062772 Ry
>
>
>
> :ENE : ********** TOTAL ENERGY IN Ry = -14396.85616126
>
>
>
>
>
> And also the case.in1 file
>
>
>
> WFFIL (WFPRI, SUPWF)
>
> 8.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>
> 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>
> 0 0.30 0.000 CONT 1
>
> 0 -3.72 0.001 STOP 1
>
> 1 -2.07 0.002 CONT 1
>
> 1 0.30 0.000 CONT 1
>
> 2 0.30 0.005 CONT 1
>
> K-VECTORS FROM UNIT:4 -9.0 2.5 18 emin/emax/nband #red
>
>
>
> I guess the lines after :E2_0001: E( 2)= 0.3000 E(BOTTOM)=
> 0.275 E(TOP)= -200.000
>
> APW+lo
>
> */[SuddhasattwaGhosh] /*above show ghost bands. I have also attached the
> case.in1 file and have changed the linearization energies. But could not
> match the calculations of Dr.Blaha. Moreover the Fermi Energy reported
> by Dr.Blaha is around 0.77 unlike 0.65 here. I am sure I am making some
> mistakes. Can anybody tell me as to what is wrong in the case.scf file.
>
>
>
>
>
> Suddhasattwa Ghosh
>
>
>
>
>
>
>
>
>
>
> ------------------------------------------------------------------------
>
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> Wien at zeus.theochem.tuwien.ac.at
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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