[Wien] problem with Xcrysden 3D fermi surface for Ca
C. Strandkvist
cs530 at cam.ac.uk
Mon Aug 24 17:05:00 CEST 2009
Dear WIEN2k users,
I using Xcrysden to generate 3D fermisurfaces and in general it does give
results consistent with what I find in the literature (e.g. the TiC example
featured on the Xcrysden website). At the moment I am looking at calcium
and using the command 'xcrysden --wien_fermisurface directory' command line
option to generate the 3D fermi surface using my WIEN2k files. The problem
is that my fermi surface does not agree with what I find in literature, and
in particular it is clearly wrong as the fermi surfaces on the hexagonal
faces of the Brillouin zone are not identical (which they should be from
symmetry as Ca is an FCC cubic structure). When generating the fermi
surface for Ca under pressure it also becomes clear that the volumes of the
electron and hole surfaces are not equivalent. I have tried using a larger
number of k-points (up to 15000) thinking that there could be an issue with
the resolution, which did not make a difference. I have also checked that
my WIEN2k files do generate the correct results for bandstructure and DoS
calculations. I have copied in my .struct file and my .scf file below. Any
suggestions as to what the problem might be will be greatly appreciated.
Thank you
Charlotte Strandkvist
----------------- Cafermi F LATTICE,NONEQUIV.ATOMS: 1225_Fm-3m MODE OF
CALC=RELA unit=bohr
10.506000 10.506000 10.506000 90.000000 90.000000 90.000000 ATOM 1:
X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2 Ca NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 20.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
--------------------------
:ITE005: 5. ITERATION
---------
:NATO : 1 INDEPENDEND AND 1 TOTAL ATOMS IN UNITCELL
SUBSTANCE: Cafermi
LATTICE = F
: POT : POTENTIAL OPTION 13 LAT : LATTICE CONSTANTS= 10.50600 10.50600
: 10.50600 1.571 1.571 1.571 VOL : UNIT CELL VOLUME = 289.90266
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 90 90 90 Factor: 2.00
ATOMNUMBER= 1 Ca VCOUL-ZERO = -0.20848E-01
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3347513E-04
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.3347513E-04
:DEN : DENSITY INTEGRALS = -562.828100 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: -1.04823 -1.04823
ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
: VZERO:v0,v0c,v0x -1.72062 -1.04823 -0.67239 v5,v5c,v5x -1.72062 -1.04823
: -0.67239 VZERY:v0,v0c,v0x -0.52455 0.00000 -0.52455 v5,v5c,v5x -0.52455
: 0.00000 -0.52455 VZERX:v0,v0c,v0x -0.52455 0.00000 -0.52455 v5,v5c,v5x
: -0.52455 0.00000 -0.52455
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Ca
: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)= -2.9295 E(BOTTOM)= -3.055 E(TOP)= -2.804
LOCAL ORBITAL
:E1_0001: E( 1)= -1.5460 E(BOTTOM)= -1.778 E(TOP)= -1.314
APW+lo
:E1_0001: E( 1)= 0.3000
LOCAL ORBITAL
K= 0.00000 0.00000 0.00000 1
:RKM : MATRIX SIZE 121LOs: 8 RKM= 6.69 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
: EIG00001: -2.9041572 -1.5008486 -1.5008486 -1.5008486 -0.1035986
: EIG00006: 0.3639558 0.3639558 0.3639558 0.4409919 0.4409919 EIG00011:
: 0.8535843 0.9955382 0.9955382 0.9955382 1.1554812 EIG00016: 1.2799016
: 1.2799016 1.2799016 1.3852570 1.3852570 EIG00021: 1.3852570 1.6280016
: 1.6280016 1.9114766
********************************************************
:KPT : NUMBER OF K-POINTS: 165
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Bandranges (emin - emax) and occupancy:
:BAN00001: 1 -2.904157 -2.902925 2.00000000
:BAN00002: 2 -1.510270 -1.500849 2.00000000
:BAN00003: 3 -1.506994 -1.500849 2.00000000
:BAN00004: 4 -1.504385 -1.500849 2.00000000
:BAN00005: 5 -0.103599 0.203303 1.92021337
:BAN00006: 6 0.178730 0.363956 0.07978813
:BAN00007: 7 0.242837 0.384090 0.00000000
:BAN00008: 8 0.357123 0.489458 0.00000000
:BAN00009: 9 0.394995 0.505777 0.00000000
:BAN00010: 10 0.436339 0.555662 0.00000000
:BAN00011: 11 0.535797 0.904499 0.00000000
Energy to separate low and high energystates: -0.15360
:NOE : NUMBER OF ELECTRONS = 10.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.19090
:POS001: AT.NR. 1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 1
LMMAX 5
LM= 0 0 4 0 4 4 6 0 6 4
: CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.183339 PCS001: PARTIAL CHARGES
: SPHERE = 1 S,P,D,F, D-EG,D-T2G QTL001: 2.1236 5.8960 0.1634 0.0003 0.0000
: 0.0000 0.0000 0.0898 0.0735 0.0000 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: 1.9813 -2.9032 5.8222 -1.5048 0.0000 10.0000 0.0000 10.0000
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: 0.1423 0.0592 0.0738 0.1109 0.1633 0.1446 0.0003 0.1470
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 10.000001
:SUM : SUM OF EIGENVALUES = -14.649455754
1.ATOM Ca 4 CORE STATES
:1S 001: 1S -289.680115723 Ry
:2S 001: 2S -29.883302557 Ry
:2PP001: 2P* -24.212124779 Ry
:2P 001: 2P -23.941082052 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 63.414237 0.000000 6139.895785 6203.310022
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 1.8166621
:NTO001: TOTAL CHARGE IN SPHERE 1 = 18.1833393
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000 1.00000
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 1.8166043
:OTO001: TOTAL CHARGE IN SPHERE 1 = 18.1833957
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012993
: DIS : CHARGE DISTANCE ( 0.0012993 for atom 1 spin 1) 0.0012993 BIG check
: (qbig,qrms,qtot) 0.433D-03 0.919D-03 0.130D-02
******************************************************
* MULTISECANT MIXING OPTIONS *
* NFL Limit 0.100000 *
* Diag Parm 0.000500 *
* Standard Increase/Decrease Bounds *
* Plane Wave SQRT Dynamic Rescaling *
* Max Number of Memory Steps 8 *
******************************************************
:PLANE: INTERSTITIAL TOTAL 1.89663 DISTAN 0.0000468
:CHARG: CLM CHARGE TOTAL 1.48420 DISTAN 0.0002571
:REDuction and DMIX in Broyd: 1.0974 0.2000
:INFO : Dynamic rescale 0.207D+01
:INFO : Number of Memory Steps 4 Skipping 0
:INFO : Reduction 0.0894 Expected 0.1245 Next 0.9994 All 0.1148
:INFO : Bounds 0.111D+00 0.200D+00 0.100D+00 0.100D+00
:DIRM : MEMORY 4/8 RESCALE 2.074 RED 0.089 PRED 0.125 NEXT 0.999
:INFO : DMIXM and Projections 0.100D+00 0.999D+00
:DIRP : |BROYD|= 0.173D-03 |PRATT|= 0.165D-03 ANGLE= 3.2 DEGREES
:DIRB : |BROYD|= 0.164D-02 |PRATT|= 0.162D-02 ANGLE= 4.4 DEGREES
MSEC1 MIXING SCHEME WITH 0.100
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 1.8166180
:CTO001: TOTAL CHARGE IN SPHERE 1 = 18.1833820
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 20.00000 20.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -1360.792970
------------------------
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