[Wien] Isolated Atomic Calculation - Carbon
Konstantin Nefedev
nefedev at gate.sinica.edu.tw
Thu Jul 19 19:26:25 CEST 2007
Dear WIEN users,
I have solution for 1 atom C, 30x30x30 borr lattice,1 k-point
WFFIL (WFPRI, SUPWF)
6. 12 4 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
0 -0.78 0.010 CONT 1
0 -0.30 0.000 CONT 1
1 -0.30 0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0 2.0 emin/emax window
TOT (TOT,FOR,QTL,EFG,FERMI)
-9.0 4.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0
TEMP 0.05 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
0 0 4 0 4 4 6 0 6 4
12. GMAX
NOFILE FILE/NOFILE write recprlist
BROYD 0.0 YES (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.05 mixing FACTOR for BROYD/PRATT scheme
0.10 1.00 PW and CLM-scaling factors
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
TEMP.-SMEARING WITH 0.05000 Ry
-S / Kb = -2.87450816
-(T*S)/2 = -0.03593135
Chem Pot = -0.41651477
Bandranges (emin - emax):
Energy to separate semicore and valencestates: -0.48423
:NOE : NUMBER OF ELECTRONS = 4.000
:FER : F E R M I - ENERGY(FERMI-SM.)= -0.41651
:POS001: 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 = 1.759165
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 0.6949 1.0642 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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: 0.6949 -1.0638 0.0000 10.0000 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: 0.0000 10.0000 1.0642 -0.4342 0.0000 10.0000 0.0000
10.0000
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 2.763772
:SUM : SUM OF EIGENVALUES = -1.865218
QTL-B VALUE .EQ. 10.75029 in Band of energy 1.78270 ATOM= 1
L= 0
Most likely no ghostbands, but adjust Energy-parameters or use -in1new
NBAND in QTL-file: 334
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RUP001: 1 3.208016 0.000000 61.815053 65.023069
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RDN001: 1 3.068959 0.000000 61.970272 65.039231
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 6.276975 0.000000 123.785324 130.062299
SPINDENSITIES AT THE NUCLEUS (THOMSON) FOR ATOM 1
VALENCE SEMI-CORE CORE TOTAL
3.197097 0.000000 61.601230 64.798327
3.058507 0.000000 61.755909 64.814416
:HFF001: HFF: 72.663 0.000 -81.098 -8.436(KGAUSS)
CHARGES OF NEW CHARGE DENSITY
:NUP : SPIN-UP INTERSTITIAL CHARGE= 1.0046068
:NDN : SPIN-DN INTERSTITIAL CHARGE= 0.4300067
:NTO : TOTAL INTERSTITIAL CHARGE= 1.4346135
:NUP001: SPIN-UP CHARGE IN SPHERE 1 = 2.7591635
:NDN001: SPIN-DN CHARGE IN SPHERE 1 = 1.8062194
:NTO001: TOTAL CHARGE IN SPHERE 1 = 4.5653829
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 6.00000 6.00000 1.00000
CHARGES OF OLD CHARGE DENSITY
:OUP : SPIN-UP INTERSTITIAL CHARGE= 1.0014562
:ODN : SPIN-DN INTERSTITIAL CHARGE= 0.4334105
:OTO : TOTAL INTERSTITIAL CHARGE= 1.4348667
:OUP001: SPIN-UP CHARGE IN SPHERE 1 = 2.7589225
:ODN001: SPIN-DN CHARGE IN SPHERE 1 = 1.8062109
:OTO001: TOTAL CHARGE IN SPHERE 1 = 4.5651333
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 6.00000 6.00000 1.00000
CONVERGENCE TEST
:DUP001: SPIN-UP DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0012031
:DDN001: SPIN-DN DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0003628
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0015659
:DIS : CHARGE DISTANCE 0.0015659
:BIG check (qbig,qrms,qtot) 0.401D-03 0.628D-03 0.157D-02
:REDuction and QMX before broyd: 1.0000 1.0000 0.0496
:PLANE: INTERSTITAL DISTANCE 0.0203621
:DIRB : |BROYD|= 0.446D-02 |PRATT|= 0.498D-03 ANGLE= 65.4 DEGREES
BROYD MIXING SCHEME WITH 0.049
CHARGES OF MIXED CHARGE DENSITY
:CUP : SPIN-UP INTERSTITIAL CHARGE= 1.0015748
:CDN : SPIN-DN INTERSTITIAL CHARGE= 0.4330720
:CTO : TOTAL INTERSTITIAL CHARGE= 1.4346468
:CUP001: SPIN-UP CHARGE IN SPHERE 1 = 2.7586706
:CDN001: SPIN-DN CHARGE IN SPHERE 1 = 1.8066826
:CTO001: TOTAL CHARGE IN SPHERE 1 = 4.5653532
MAGNETIC MOMENTS OF MIXED CHARGE DENSITY
:MMINT: MAGNETIC MOMENT IN INTERSTITIAL = 0.56850
:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.95199
:MMTOT: TOTAL MAGNETIC MOMENT IN CELL = 1.52049
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 6.00000 6.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -75.651334
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -0.7500 E(BOTTOM)= -2.180 E(TOP)= 0.680
APW+lo
E( 0)= -0.3000
LOCAL ORBITAL
E( 1)= -0.3000
APW+lo
K= 1.00000 0.50000 0.00000 W
:RKM : MATRIX SIZE 4245LOs: 5 RKM= 6.00 WEIGHT= 2.00 PGR:
EIGENVALUES ARE:
-1.0638009 -0.4341885 -0.4341885 -0.4341822 0.0012898
0.0282030 0.0282030 0.0326533 0.1025291 0.1123801
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -0.7500 E(BOTTOM)= -2.180 E(TOP)= 0.680
APW+lo
E( 0)= -0.3000
LOCAL ORBITAL
E( 1)= - 0.3000
APW+lo
K= 1.00000 0.50000 0.00000 W
:RKM : MATRIX SIZE 4245LOs: 5 RKM= 6.00 WEIGHT= 2.00 PGR:
EIGENVALUES ARE:
-1.0638009 -0.4341885 -0.4341885 -0.4341822 0.0012898
0.0282030 0.0282030 0.0326533 0.1025291 0.1123801
NO errors, and wornings convergency over ENERGY convergence=0.0001
What does mean Energy of Fermy which does not coinside with both up and dn
eigeinvalues of p state?
DOS is absolutly flat! Only one straight line coincide with E-axis. What is
the reason of this?
Regards,
Konstantin
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