[Wien] Problems in trying to reproduce Cu EFG:s in Cu2O
Thomas Claesson
tcl at kth.se
Tue May 22 17:25:36 CEST 2007
Dear Wien users and developers!
I am working on Cu2O and as a start I want to be able to reproduce the
results of Laskowski et. al from PRB 67, 075102 (2003). However, it seems
I am not able to reproduce the values for Cu electric field gradients very
well, even though I have used the same values for all relevant input
parameters as far as I can see. Compairing with the results in table II in
the article, I get a good, although not exact, agreement for the
components of the EFG using the LDA functional. When I switch to
LSDA+U(SIC) for Cu d-orbitals, I get results differing singificantly from
those in the paper:
Cu EFG in units of 10^21 v/m^2
My results:
p-p d-d s-d "sphere" Total
LDA -15.9 10.5 0.18 -5.3 -5.2
LDA+U(SIC) -16.3 9.7 0.15 -6.5 -6.4
Results of Laskowski et al.:
p-p d-d s-d "sphere" Total
LDA(S) -15.9 10.6 0.18 -5.1 -5.1
LDA+U(SIC) -16.2 8.7 0.15 -7.4 -7.3
As you can see, there is a large difference in the total EFG for
LDA+U(SIC), mainly stemming from the large difference in d-d contribution.
The p-p and s-d contributions are in good agreement. I have used values
for RMT:s, linearisation energies, RKmax, k-mesh and other parameters
according to the specifications in the article.
My main interest is actually not the Cu-EFG:s, I am more interested in the
energy band dispersion in the case of LDA+U. But still I find it very
strange and quite worrying that the EFG is so much off. I don't have any
idea what could be causing this discrepancy. Could anyone help me and
point out what could be wrong and/or what I should try next?
I am running the precompiled binaries of Wien2k, ver WIEN2k_06.3 (Release
10/5/2006) on a Red Hat PC. Below I have attached relevant input files for
the LDA+U(SIC) case: case.struct, case.inorb, case.in1, case.in2, case.scf
and case.output2up.
Any suggestions are welcome!
Thanks in advance for your help
Best regards,
Thomas Claesson
%%%%%%%% case.struct %%%%%%%%%%
Cu2O
P LATTICE,NONEQUIV.ATOMS: 2224_Pn-3m
MODE OF CALC=RELA unit=ang
8.066299 8.066299 8.066299 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-1: X=0.00000000 Y=0.50000000 Z=0.50000000
-1: X=0.50000000 Y=0.50000000 Z=0.00000000
-1: X=0.50000000 Y=0.00000000 Z=0.50000000
Cu NPT= 781 R0=0.00005000 RMT= 1.8000 Z: 29.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 2 ISPLIT= 2
2: X=0.75000000 Y=0.75000000 Z=0.75000000
O NPT= 781 R0=0.00010000 RMT= 1.5500 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
%%%%%%%%% case.inorb %%%%%%%%
1 1 0
PRATT, 1.0
1 1 2
1
0.59 0.07
%%%%%%%%% case.in1 %%%%%%%%%%%
WFFIL (WFPRI, SUPWF)
7.00 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 -8.51 0.005 STOP 1
1 0.30 0.000 CONT 1
1 -5.34 0.005 STOP 1
2 0.30 0.010 CONT 1
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -1.53 0.010 CONT 1
0 0.30 0.000 CONT 1
1 0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -12.0 2.0 emin/emax window
%%%%%%%%% case.in2 %%%%%%%%%%%
TOT (TOT,FOR,QTL,EFG,FERMI)
-12.0 88.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 2 0 4 0 4 3 6 0 6 3 6 6
0 0 4 0 4 4 6 0 6 4 -3 2
14. GMAX
NOFILE FILE/NOFILE write recprlist
%%%%%%%% extract from case.scf %%%%%%%%%
:ITE110:110. ITERATION
---------
NUMBER OF ATOMS IN UNITCELL = 2
SUBSTANCE: Cu2O
LATTICE = P
:POT : POTENTIAL OPTION 5
:LAT : LATTICE CONSTANTS= 8.06630 8.06630 8.06630 1.571 1.571
1.571
:VOL : UNIT CELL VOLUME = 524.83519
MODE OF CALCULATION IS = RELA
SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 36 36 36
ATOMNUMBER= 1 Cu VCOUL-ZERO = 0.43755E-01
:EFG001: EFG = -6.36587 *10**21 V / m**2
V20 TOT/SRF= -5.51300 0.15184
V22 TOT/SRF= 0.00000 0.00000
V22M TOT/SRF= 0.00000 0.00000
V21 TOT/SRF= 0.00000 0.00000
V21M TOT/SRF= 0.00000 0.00000
3.18293 0.00000 0.00000 3.18293 0.00000
0.00000
0.00000 3.18293 0.00000 0.00000 3.18293
0.00000
0.00000 0.00000 -6.36587 0.00000 0.00000
-6.36587
MAIN DIRECTIONS OF THE EFG 1.0000 0.0000 0.0000
0.0000 1.0000 0.0000
0.0000 0.0000 1.0000
:ANG001: ANGLE WITH OLD X-AXIS = 0.0
:ETA001: ASYMM. ETA = 0.00000
ATOMNUMBER= 2 O VCOUL-ZERO = 0.21314E+00
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1441654E-02
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.1441654E-02
:FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3348337E-03
:FIT002: SIGMA OF V-XC FIT FOR ATOM 2 0.3348337E-03
:DEN : DENSITY INTEGRALS = -5804.867339 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: 0.00000 0.00000
ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
:VZERO:v0,v0c,v0x -0.76888 0.00000 -0.76888 v5,v5c,v5x -0.76888
0.00000 -0.76888
:VZERY:v0,v0c,v0x -0.76888 0.00000 -0.76888 v5,v5c,v5x -0.76888
0.00000 -0.76888
:VZERX:v0,v0c,v0x -2.27676 -1.45263 -0.82413 v5,v5c,v5x -2.27676
-1.45263 -0.82413
Fully Localized Limit method
Atom 1 L= 2 U= 0.590 J= 0.070 Ry
:EORB: 3.981349
Atom 1 spin up Potential real part (Ry)
M= -2 -0.19445 0.00000 0.00000 -0.00001 0.00000
M= -1 0.00000 -0.21569 0.00000 0.00000 0.00001
M= 0 0.00000 0.00000 -0.15156 0.00000 0.00000
M= 1 -0.00001 0.00000 0.00000 -0.21569 0.00000
M= 2 0.00000 0.00001 0.00000 0.00000 -0.19445
Potential imaginary part (Ry)
M= -2 0.00000 0.00000 0.00000 0.00000 0.00000
M= -1 0.00000 0.00000 0.00000 0.00000 0.00000
M= 0 0.00000 0.00000 0.00000 0.00000 0.00000
M= 1 0.00000 0.00000 0.00000 0.00000 0.00000
M= 2 0.00000 0.00000 0.00000 0.00000 0.00000
Fully Localized Limit method
Atom 1 L= 2 U= 0.590 J= 0.070 Ry
:EORB: 3.981349
Atom 1 spin down Potential real part (Ry)
M= -2 -0.19445 0.00000 0.00000 -0.00001 0.00000
M= -1 0.00000 -0.21569 0.00000 0.00000 0.00001
M= 0 0.00000 0.00000 -0.15156 0.00000 0.00000
M= 1 -0.00001 0.00000 0.00000 -0.21569 0.00000
M= 2 0.00000 0.00001 0.00000 0.00000 -0.19445
Potential imaginary part (Ry)
M= -2 0.00000 0.00000 0.00000 0.00000 0.00000
M= -1 0.00000 0.00000 0.00000 0.00000 0.00000
M= 0 0.00000 0.00000 0.00000 0.00000 0.00000
M= 1 0.00000 0.00000 0.00000 0.00000 0.00000
M= 2 0.00000 0.00000 0.00000 0.00000 0.00000
LDA+U potential added for atom type 1 L= 2 spin up
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.3000
APW+lo
E( 0)= -7.7000 E(BOTTOM)= -7.785 E(TOP)= -7.615
LOCAL ORBITAL
E( 1)= 0.3000
APW+lo
E( 1)= -4.6250 E(BOTTOM)= -4.795 E(TOP)= -4.455
LOCAL ORBITAL
E( 2)= 0.2800 E(BOTTOM)= -0.240 E(TOP)= 0.800
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -0.8300 E(BOTTOM)= -2.360 E(TOP)= 0.700
APW+lo
E( 0)= 0.3000
LOCAL ORBITAL
E( 1)= 0.3000
APW+lo
K= 0.10000 0.10000 0.10000 1
:RKM : MATRIX SIZE 864LOs: 62 RKM= 6.96 WEIGHT= 8.00 PGR:
EIGENVALUES ARE:
-7.6831266 -7.6829949 -7.6829913 -7.6829913 -4.5976226
-4.5965478 -4.5964561 -4.5964561 -4.5836250 -4.5836250
-4.5830870 -4.5830870 -4.5830380 -4.5828500 -4.5827816
-4.5827816 -1.0773936 -1.0256549 -0.1737757 -0.1737757
-0.1600479 -0.0323162 0.0024205 0.0024205 0.0319988
0.0787333 0.0787333 0.1034689 0.1034689 0.1114944
0.1356409 0.1356409 0.1439428 0.1470376 0.1470376
0.1553202 0.1553202 0.1608683 0.1700979 0.1700979
0.1708168 0.2995611 0.2995611 0.3275246 0.4125901
0.5192252 0.5192252 0.8770829 0.9551973 0.9551973
0.9720531 0.9720531 1.0868342 1.2244191 1.2812205
1.3085827 1.3085827 1.4082615 1.4082615 1.4952605
1.5461173 1.5519274 1.5519274 1.6090938 1.6090938
********************************************************
NUMBER OF K-POINTS: 10
LDA+U potential added for atom type 1 L= 2 spin down
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM Cu
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= 0.3000
APW+lo
E( 0)= -7.7000 E(BOTTOM)= -7.785 E(TOP)= -7.615
LOCAL ORBITAL
E( 1)= 0.3000
APW+lo
E( 1)= -4.6250 E(BOTTOM)= -4.795 E(TOP)= -4.455
LOCAL ORBITAL
E( 2)= 0.2800 E(BOTTOM)= -0.240 E(TOP)= 0.800
APW+lo
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM O
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -0.8300 E(BOTTOM)= -2.360 E(TOP)= 0.700
APW+lo
E( 0)= 0.3000
LOCAL ORBITAL
E( 1)= 0.3000
APW+lo
K= 0.10000 0.10000 0.10000 1
:RKM : MATRIX SIZE 864LOs: 62 RKM= 6.96 WEIGHT= 8.00 PGR:
EIGENVALUES ARE:
-7.6831266 -7.6829949 -7.6829913 -7.6829913 -4.5976226
-4.5965478 -4.5964561 -4.5964561 -4.5836250 -4.5836250
-4.5830870 -4.5830870 -4.5830380 -4.5828500 -4.5827816
-4.5827816 -1.0773936 -1.0256549 -0.1737757 -0.1737757
-0.1600479 -0.0323162 0.0024205 0.0024205 0.0319988
0.0787333 0.0787333 0.1034689 0.1034689 0.1114944
0.1356409 0.1356409 0.1439428 0.1470376 0.1470376
0.1553202 0.1553202 0.1608683 0.1700979 0.1700979
0.1708168 0.2995611 0.2995611 0.3275246 0.4125901
0.5192252 0.5192252 0.8770829 0.9551973 0.9551973
0.9720531 0.9720531 1.0868342 1.2244191 1.2812205
1.3085827 1.3085827 1.4082615 1.4082615 1.4952605
1.5461173 1.5519274 1.5519274 1.6090938 1.6090938
********************************************************
NUMBER OF K-POINTS: 10
:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5
Bandranges (emin - emax):
:BAND : 34 0.133625 0.147038
:BAND : 35 0.139818 0.148846
:BAND : 36 0.145541 0.155320
:BAND : 37 0.148318 0.160565
:BAND : 38 0.148318 0.162327
:BAND : 39 0.162421 0.183596
:BAND : 40 0.167966 0.187510
:BAND : 41 0.170817 0.261319
:BAND : 42 0.216234 0.299561
:BAND : 43 0.264813 0.306433
:BAND : 44 0.281576 0.327525
:BAND : 45 0.412590 0.558582
:BAND : 46 0.519225 0.604726
:BAND : 47 0.519225 0.658852
:BAND : 48 0.646184 0.877083
:BAND : 49 0.706054 0.955197
Energy to separate semicore and valencestates: -0.22378
:NOE : NUMBER OF ELECTRONS = 88.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.40689
:POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4
LMMAX 7
LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6
:CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.488214
:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 1.0849 3.0292 4.3689 0.0041 1.0002 1.0012 1.0278 0.7776 0.8855
0.8903 0.9071 0.9084
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: 1.0039 -7.6417 2.9848 -4.5801 0.0093 -1.0572 0.0007
-1.0567
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: 0.0811 0.0744 0.0444 0.0261 4.3596 0.1338 0.0035
0.0273
:VZZ001: EFG INSIDE SPHERE 1 = -3.276951 UP TO R = 1.80000
:POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2
LMMAX 6
LM= 0 0 4 0 4 4 6 0 6 4 -3 2
:CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.501830
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G
:QTL002: 0.7567 1.7295 0.0122 0.0026 0.0000 0.0000 0.0000 0.0046 0.0076
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
:EPL002: 0.7429 -1.0521 0.0008 -3.8530 0.0003 -4.6463 0.0002
-3.5868
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.0138 0.0690 1.7287 -0.0215 0.0118 0.1123 0.0024
0.1404
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 44.000000
:SUM : SUM OF EIGENVALUES = -85.370745
:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5
Bandranges (emin - emax):
:BAND : 34 0.133625 0.147038
:BAND : 35 0.139818 0.148846
:BAND : 36 0.145541 0.155320
:BAND : 37 0.148318 0.160565
:BAND : 38 0.148318 0.162327
:BAND : 39 0.162421 0.183596
:BAND : 40 0.167966 0.187510
:BAND : 41 0.170817 0.261319
:BAND : 42 0.216234 0.299561
:BAND : 43 0.264813 0.306433
:BAND : 44 0.281576 0.327525
:BAND : 45 0.412590 0.558582
:BAND : 46 0.519225 0.604726
:BAND : 47 0.519225 0.658852
:BAND : 48 0.646184 0.877083
:BAND : 49 0.706054 0.955197
Energy to separate semicore and valencestates: -0.22378
:NOE : NUMBER OF ELECTRONS = 88.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.40689
:POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4
LMMAX 7
LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6
:CHA001: TOTAL CHARGE INSIDE SPHERE 1 = 8.488214
:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 1.0849 3.0292 4.3689 0.0041 1.0002 1.0012 1.0278 0.7776 0.8855
0.8903 0.9071 0.9084
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: 1.0039 -7.6417 2.9848 -4.5801 0.0093 -1.0572 0.0007
-1.0567
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: 0.0811 0.0744 0.0444 0.0261 4.3596 0.1338 0.0035
0.0273
:VZZ001: EFG INSIDE SPHERE 1 = -3.276951 UP TO R = 1.80000
:POS002: AT.NR. 2 POSITION = 0.25000 0.25000 0.25000 MULTIPLICITY = 2
LMMAX 6
LM= 0 0 4 0 4 4 6 0 6 4 -3 2
:CHA002: TOTAL CHARGE INSIDE SPHERE 2 = 2.501830
:PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F, D-EG,D-T2G
:QTL002: 0.7567 1.7295 0.0122 0.0026 0.0000 0.0000 0.0000 0.0046 0.0076
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
:EPL002: 0.7429 -1.0521 0.0008 -3.8530 0.0003 -4.6463 0.0002
-3.5868
Q-s-hi E-s-hi Q-p-hi E-p-hi Q-d-hi E-d-hi Q-f-hi E-f-hi
:EPH002: 0.0138 0.0690 1.7287 -0.0215 0.0118 0.1123 0.0024
0.1404
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 44.000000
:SUM : SUM OF EIGENVALUES = -85.370745
Density matrix UPUP block, real part. L= 2
0.88791 0.00000 0.00000 0.00002 0.00000
0.00000 0.90777 0.00000 0.00000 -0.00002
0.00000 0.00000 0.77756 0.00000 0.00000
0.00002 0.00000 0.00000 0.90777 0.00000
0.00000 -0.00002 0.00000 0.00000 0.88791
Density matrix, imag part
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
:TRA001: TRACE of UPUP MATRIX= 4.36893 0.00000
:POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000
:ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000
:SPI001: SPIN MOMENT: 0.00000 0.00000 -4.36893 PROJECTION ON M -4.36893
Density matrix UPUP block, real part. L= 2
0.88791 0.00000 0.00000 0.00002 0.00000
0.00000 0.90777 0.00000 0.00000 -0.00002
0.00000 0.00000 0.77756 0.00000 0.00000
0.00002 0.00000 0.00000 0.90777 0.00000
0.00000 -0.00002 0.00000 0.00000 0.88791
Density matrix, imag part
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000
:TRA001: TRACE of UPUP MATRIX= 4.36893 0.00000
:POM001UP ORBITAL MOMENT in global orthog. system= 0.00000 0.00000 0.00000
:ORB001: ORBITAL MOMENT: 0.00000 0.00000 0.00000 PROJECTION ON M 0.00000
:SPI001: SPIN MOMENT: 0.00000 0.00000 -4.36893 PROJECTION ON M -4.36893
1.ATOM Cu 4 CORE STATES
:1S 001: 1S -648.365342 Ry
:2S 001: 2S -77.201563 Ry
:2PP001: 2P* -67.630030 Ry
:2P 001: 2P -66.127044 Ry
2.ATOM O 1 CORE STATES
:1S 002: 1S -36.624728 Ry
1.ATOM Cu 4 CORE STATES
:1S 001: 1S -648.365342 Ry
:2S 001: 2S -77.201563 Ry
:2PP001: 2P* -67.630030 Ry
:2P 001: 2P -66.127044 Ry
2.ATOM O 1 CORE STATES
:1S 002: 1S -36.624728 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RUP001: 1 148.965172 0.000000 11109.370668 11258.335839
:RUP002: 2 7.379274 0.000000 149.702526 157.081801
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RDN001: 1 148.965172 0.000000 11109.370668 11258.335839
:RDN002: 2 7.379274 0.000000 149.702526 157.081801
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 297.930343 0.000000 22218.741335 22516.671678
:RTO002: 2 14.758549 0.000000 299.405052 314.163601
SPINDENSITIES AT THE NUCLEUS (THOMSON) FOR ATOM 1
VALENCE SEMI-CORE CORE TOTAL
121.314257 0.000000 9045.641130 9166.955387
121.314257 0.000000 9045.641130 9166.955387
:HFF001: HFF: 0.000 0.000 0.000 0.000
(KGAUSS)
SPINDENSITIES AT THE NUCLEUS (THOMSON) FOR ATOM 2
VALENCE SEMI-CORE CORE TOTAL
7.324451 0.000000 148.581295 155.905746
7.324451 0.000000 148.581295 155.905746
:HFF002: HFF: 0.000 0.000 0.000 0.000
(KGAUSS)
CHARGES OF NEW CHARGE DENSITY
:NUP : SPIN-UP INTERSTITIAL CHARGE= 5.0434769
:NDN : SPIN-DN INTERSTITIAL CHARGE= 5.0434769
:NTO : TOTAL INTERSTITIAL CHARGE= 10.0869537
:NUP001: SPIN-UP CHARGE IN SPHERE 1 = 13.4882139
:NUP002: SPIN-UP CHARGE IN SPHERE 2 = 3.5018304
:NDN001: SPIN-DN CHARGE IN SPHERE 1 = 13.4882139
:NDN002: SPIN-DN CHARGE IN SPHERE 2 = 3.5018304
:NTO001: TOTAL CHARGE IN SPHERE 1 = 26.9764277
:NTO002: TOTAL CHARGE IN SPHERE 2 = 7.0036608
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 132.00000 131.99999 1.00000
CHARGES OF OLD CHARGE DENSITY
:OUP : SPIN-UP INTERSTITIAL CHARGE= 5.0434838
:ODN : SPIN-DN INTERSTITIAL CHARGE= 5.0434838
:OTO : TOTAL INTERSTITIAL CHARGE= 10.0869676
:OUP001: SPIN-UP CHARGE IN SPHERE 1 = 13.4882139
:OUP002: SPIN-UP CHARGE IN SPHERE 2 = 3.5018304
:ODN001: SPIN-DN CHARGE IN SPHERE 1 = 13.4882139
:ODN002: SPIN-DN CHARGE IN SPHERE 2 = 3.5018304
:OTO001: TOTAL CHARGE IN SPHERE 1 = 26.9764277
:OTO002: TOTAL CHARGE IN SPHERE 2 = 7.0036608
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 132.00000 132.00000 1.00000
CONVERGENCE TEST
:DUP001: SPIN-UP DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000
:DUP002: SPIN-UP DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000
:DDN001: SPIN-DN DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000
:DDN002: SPIN-DN DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0000000
:DTO002: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 2 = 0.0000000
:DIS : CHARGE DISTANCE 0.0000000
:BIG check (qbig,qrms,qtot) 0.376D-08 0.689D-08 0.187D-07
:REDuction and QMX before broyd: 1.0000 1.0000 0.4000
:PLANE: INTERSTITAL DISTANCE 0.0000000
:DIRB : |BROYD|= 0.331D-06 |PRATT|= 0.252D-06 ANGLE= 6.8 DEGREES
BROYD MIXING SCHEME WITH 0.300
CHARGES OF MIXED CHARGE DENSITY
:CUP : SPIN-UP INTERSTITIAL CHARGE= 5.0434838
:CDN : SPIN-DN INTERSTITIAL CHARGE= 5.0434838
:CTO : TOTAL INTERSTITIAL CHARGE= 10.0869677
:CUP001: SPIN-UP CHARGE IN SPHERE 1 = 13.4882139
:CUP002: SPIN-UP CHARGE IN SPHERE 2 = 3.5018304
:CDN001: SPIN-DN CHARGE IN SPHERE 1 = 13.4882139
:CDN002: SPIN-DN CHARGE IN SPHERE 2 = 3.5018304
:CTO001: TOTAL CHARGE IN SPHERE 1 = 26.9764277
:CTO002: TOTAL CHARGE IN SPHERE 2 = 7.0036608
MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.00000
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.00000
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.00000
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 0.00000
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 132.00000 132.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -13517.753227
%%%%%%%% extract from case.output2up %%%%%%%%%
--------------------------------------------------------------------
W A V E F U N C T I O N S AND C H A R G E S IN S P H E
R E S
--------------------------------------------------------------------
:POS001: AT.NR. -1 POSITION = 0.00000 0.00000 0.00000 MULTIPLICITY = 4
NOT EQUIV ATOM Cu LOCAL ROTATION MATRIX
0.40825 -0.70711 0.57735
0.40825 0.70711 0.57735
-0.81650 0.00000 0.57735
EQUIV ATOM 1 POSITION: 0.000 0.000 0.000
-1.00000 0.00000 0.00000 0.00000
0.00000 -1.00000 0.00000 0.00000
0.00000 0.00000 -1.00000 0.00000
EQUIV ATOM 2 POSITION: 0.000 0.500 0.500
0.00000 0.00000 1.00000 0.00000
-1.00000 0.00000 0.00000 0.50000
0.00000 -1.00000 0.00000 0.50000
EQUIV ATOM 3 POSITION: 0.500 0.500 0.000
0.00000 0.00000 -1.00000 0.50000
-1.00000 0.00000 0.00000 0.50000
0.00000 1.00000 0.00000 0.00000
EQUIV ATOM 4 POSITION: 0.500 0.000 0.500
0.00000 0.00000 1.00000 0.50000
-1.00000 0.00000 0.00000 0.00000
0.00000 1.00000 0.00000 0.50000
ATOMIC PARAMETERS FOR Cu
ENERGY PARAMETERS ARE 0.30 0.30 0.28 0.30 0.30 0.30
0.30
ENERGY PARAMETERS ARE 0.30 0.30
L U(R) U'(R) DU/DE DU'/DE NORM-U'
0 -0.798709E+00 0.110364E+00 0.869687E-01 0.374416E+00
0.502840E-02 3 3 3
1 0.885721E+00 0.363128E+00 -0.555884E-01 -0.371287E+00
0.789054E-02 2 2 2
2 0.264662E+00 -0.316367E+00 -0.487261E+00 -0.584016E+00
0.209647E+00 0 0 0
3 0.112588E+01 0.143676E+01 -0.547341E-01 -0.343985E+00
0.163360E-02 0 0 0
4 0.130382E+01 0.253975E+01 -0.363266E-01 -0.307478E+00
0.568126E-03 0 0 0
5 0.144436E+01 0.370262E+01 -0.273658E-01 -0.283824E+00
0.274394E-03 0 0 0
6 0.156700E+01 0.494668E+01 -0.218185E-01 -0.265816E+00
0.153198E-03 0 0 0
7 0.167816E+01 0.627385E+01 -0.180108E-01 -0.251216E+00
0.934400E-04 0 0 0
8 0.178101E+01 0.768216E+01 -0.152331E-01 -0.238956E+00
0.606256E-04 0 0 0
0 0.784428E-01 -0.168675E+00
0 2 0
LO COEFFICIENT: l,A,B,C 0 0.83797 7.69579 0.00000
LO COEFFICIENT: l,A,B,C 0 0.09726 0.00000 0.99031
1 -0.124076E+00 0.213640E+00
0 1 0
LO COEFFICIENT: l,A,B,C 1 0.57704 9.19429 0.00000
LO COEFFICIENT: l,A,B,C 1 0.13588 0.00000 0.97002
LO COEFFICIENT: l,A,B,C 2 0.97044 0.52711 0.00000
atom 1 ncomu 0 lmmax 7
LMMAX 7
LM= 0 0 2 0 4 0 4 3 6 0 6 3 6 6
0 TOTAL CHARGE INSIDE SPHERE 1: 8.487228
:PCS001: PARTIAL CHARGES SPHERE = 1
S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 1.0849 3.0292 4.3689 0.0041 1.0002 1.0012 1.0278 0.7776 0.8855
0.8903 0.9071 0.9084
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: 1.0039 -7.6417 2.9848 -4.5801 0.0093 -1.0572 0.0007
-1.0567
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: 0.0811 0.0744 0.0444 0.0261 4.3596 0.1338 0.0035
0.0273
L LL LP M MM MP CONTRIB TO EFG
0 2 2 0 0 0 0.033
1 2 1 -1 0 -1 310.275
1 2 1 0 0 0 -627.597
1 2 1 1 0 1 310.275
1 2 3 -1 0 -1 -0.002
1 2 3 0 0 0 -0.012
1 2 3 1 0 1 -0.002
2 2 0 0 0 0 0.033
2 2 2 -2 0 -2 36.756
2 2 2 -1 0 -1 -18.884
2 2 2 0 0 0 -31.531
2 2 2 1 0 1 -18.884
2 2 2 2 0 2 36.756
3 2 1 -1 0 -1 -0.002
3 2 1 0 0 0 -0.012
3 2 1 1 0 1 -0.002
3 2 3 -3 0 -3 0.000
3 2 3 -2 0 -2 0.000
3 2 3 -1 0 -1 -0.001
3 2 3 0 0 0 -0.003
3 2 3 1 0 1 -0.001
3 2 3 2 0 2 0.000
3 2 3 3 0 3 0.000
-Total valence contribution to EFG tensor -
TOTAL VCOUL 20 = -2.804
TOTAL VCOUL 22 = 0.000
TOTAL VCOUL 22M= 0.000
TOTAL VCOUL 21 = 0.000
TOTAL VCOUL 21M= 0.000
CARTH. TENSOR:
V_xx=V_22-V_20/sqrt3; V_yy=-V_22-V_20/sqrt3; V_zz=2*V_20/sqrt3
V_xy=V_22M; V_xz=V_21; V_yz=V_21M
1.61908 0.00000 0.00000
0.00000 1.61908 0.00000
0.00000 0.00000 -3.23816
Eigenvalues Eigen vectors (rows)
-3.2382 0.0000 0.0000 1.0000
1.6191 0.0000 1.0000 0.0000
1.6191 1.0000 0.0000 0.0000
------ pp ------------------
4.06879 0.00000 0.00000
0.00000 4.06879 0.00000
0.00000 0.00000 -8.13758
Eigenvalues Eigen vectors (rows)
-8.1376 0.0000 0.0000 1.0000
4.0688 0.0000 1.0000 0.0000
4.0688 1.0000 0.0000 0.0000
partial QMAT projection on eigenvectors of total tensor
-8.13758 0.00000 0.00000
0.00000 4.06879 0.00000
0.00000 0.00000 4.06879
------ sd ------------------
-0.03787 0.00000 0.00000
0.00000 -0.03787 0.00000
0.00000 0.00000 0.07574
Eigenvalues Eigen vectors (rows)
-0.0379 1.0000 0.0000 0.0000
-0.0379 0.0000 1.0000 0.0000
0.0757 0.0000 0.0000 1.0000
partial QMAT projection on eigenvectors of total tensor
0.07574 0.00000 0.00000
0.00000 -0.03787 0.00000
0.00000 0.00000 -0.03787
------ dd ------------------
-2.43291 0.00000 0.00000
0.00000 -2.43291 0.00000
0.00000 0.00000 4.86583
Eigenvalues Eigen vectors (rows)
-2.4329 1.0000 0.0000 0.0000
-2.4329 0.0000 1.0000 0.0000
4.8658 0.0000 0.0000 1.0000
partial QMAT projection on eigenvectors of total tensor
4.86583 0.00000 0.00000
0.00000 -2.43291 0.00000
0.00000 0.00000 -2.43291
------ pf ------------------
0.01833 0.00000 0.00000
0.00000 0.01833 0.00000
0.00000 0.00000 -0.03667
Eigenvalues Eigen vectors (rows)
-0.0367 0.0000 0.0000 1.0000
0.0183 0.0000 1.0000 0.0000
0.0183 1.0000 0.0000 0.0000
partial QMAT projection on eigenvectors of total tensor
-0.03667 0.00000 0.00000
0.00000 0.01833 0.00000
0.00000 0.00000 0.01833
------ ff ------------------
0.00274 0.00000 0.00000
0.00000 0.00274 0.00000
0.00000 0.00000 -0.00548
Eigenvalues Eigen vectors (rows)
-0.0055 0.0000 0.0000 1.0000
0.0027 0.0000 1.0000 0.0000
0.0027 1.0000 0.0000 0.0000
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