[Wien] Ghost Bands and Fermi Energy of Zirconium

Fri Apr 16 13:00:57 CEST 2010

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 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100416/d6c669dd/attachment.htm>
-------------- next part --------------
An embedded and charset-unspecified text was scrubbed...
Name: ATT00079.txt
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100416/d6c669dd/attachment.txt>