[Wien] Isolated Atomic Calculation - Fermi Energy
Konstantin Nefedev
nefedev at gate.sinica.edu.tw
Mon Jul 16 10:42:43 CEST 2007
Dear Stefaan,
below is data about 12th iteration from *.scf file. Please could you
specify where is energy for 2s and for 2p band?
Regards,
Konstantin
---------
:ITE012: 12. ITERATION
---------
NUMBER OF ATOMS IN UNITCELL = 1
SUBSTANCE:
C
LATTICE = F
:POT : POTENTIAL OPTION 13
:LAT : LATTICE CONSTANTS= 30.00000 30.00000 30.00000 1.571 1.571
1.571
:VOL : UNIT CELL VOLUME = 6750.00000
MODE OF CALCULATION IS = RELA
NON-SPINPOLARIZED CALCULATION
:IFFT : FFT-parameters: 144 144 144 Factor: 2.00
ATOMNUMBER= 1 C VCOUL-ZERO = -0.63920E+00
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7007783E-06
:FIT001: SIGMA OF V-XC FIT FOR ATOM 1 0.7007783E-06
:DEN : DENSITY INTEGRALS = -26.547850 (Ry)
ELS_POTENTIAL_AT Z=0 and Z=0.5: -0.25787 -0.25787
ELS_POTENTIAL_AT Y=0 and Y=0.5: 0.00000 0.00000
:VZERO:v0,v0c,v0x -0.49592 -0.25787 -0.23805 v5,v5c,v5x -0.49592 -
0.25787 -0.23805
:VZERY:v0,v0c,v0x -0.12039 0.00000 -0.12039 v5,v5c,v5x -0.12039
0.00000 -0.12039
:VZERX:v0,v0c,v0x -0.12039 0.00000 -0.12039 v5,v5c,v5x -0.12039
0.00000 -0.12039
ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM C
OVERALL ENERGY PARAMETER IS 0.3000
OVERALL BASIS SET ON ATOM IS LAPW
E( 0)= -2.0150 E(BOTTOM)= -2.330 E(TOP)= -1.700
APW+lo
E( 0)= 0.3000
LOCAL ORBITAL
E( 1)= 2.0000 E(BOTTOM)= -200.000 E(TOP)= -200.000
APW+lo
K= 0.00000 0.00000 0.00000 1
:RKM : MATRIX SIZE 946LOs: 5 RKM= 4.99 WEIGHT= 1.00 PGR:
EIGENVALUES ARE:
-1.9622774 -0.2180955 -0.1097737 -0.1097737 -0.1097737
-0.0082467 0.0111326 0.0111326 0.0111326 0.0227142
0.0227142 0.0808781 0.1047590 0.1047590 0.1047590
0.1318504 0.1570736 0.1570736 0.1570736 0.1936972
0.1936972 0.1943956 0.1943956 0.1943956 0.2338411
0.2338411 0.2338411 0.2733640 0.3052549 0.3052549
0.3350854 0.3350854 0.3350854 0.3360226 0.3360226
0.3360226 0.3414127 0.3693639 0.3693639 0.3693639
0.3857770 0.3857770 0.3857770 0.3929930 0.3929930
0.3929930 0.4124758 0.4167444 0.4167444 0.4167444
0.4249434 0.4249434 0.4522983 0.4554320 0.4554320
0.4554320 0.4630862 0.4630862 0.4630862 0.4708249
0.5260524 0.5260524 0.5456944 0.5456944 0.5456944
0.5951649 0.5951649 0.5951649 0.6169020 0.6256624
0.6256624 0.6256624 0.6373456 0.6373456 0.6673615
0.6673615 0.6673615 0.6984077 0.7283992 0.7283992
0.7283992 0.7342350 0.7342350 0.7342350 0.7376728
0.7376728 0.7488856 0.7488856 0.7488856 0.7571578
0.7571578 0.7651004 0.7651004 0.7651004 0.7689254
0.7689254 0.7689254 0.7756131 0.7798164 0.7798164
0.7798164 0.7905832 0.8088988 0.8088988 0.8088988
0.8099244 0.8099244 0.8099244 0.8138439 0.8138439
0.8138439 0.8151211 0.8151211 0.8322325 0.8782362
0.8782362 0.8782362 0.9030294 0.9030294 0.9097614
0.9326976 0.9326976 0.9326976 0.9451131 0.9451131
0.9451131 0.9488114 0.9488114 0.9488114 0.9499650
0.9499650 0.9499650 0.9518477 0.9518477 0.9606391
0.9606391 0.9606391 0.9927028 1.0057877 1.0057877
1.0315512 1.0315512 1.0315512 1.0691256 1.0695155
1.0695155 1.0695155 1.0882535 1.0882535 1.0882535
1.0888505 1.0888505 1.0888505 1.0890300 1.0890300
1.0890300 1.0901158 1.0901158 1.0901158 1.0926516
1.1061605 1.1061605 1.1061605 1.1273073 1.1273073
1.1285200 1.1285200 1.1285200 1.1300157 1.1349116
1.1611831 1.1611831 1.1611831 1.1770737 1.1770737
1.2043504 1.2043504 1.2043504 1.2797365 1.2797365
1.2797365 1.3180539 1.3180539 1.3404134 1.3404134
1.3404134 1.3434729 1.3440530 1.3567690 1.3567690
1.3567690 1.3802793 1.3802793 1.3802793 1.3893308
1.3893308 1.3893308 1.4030958 1.4030958 1.4030958
1.4123630 1.4129925 1.4129925 1.4130137 1.4130137
1.4130137 1.4130691 1.4130691 1.4185185 1.4185185
1.4185185 1.4217089 1.4217089 1.4217089 1.4371879
1.4371879 1.4371879 1.4475757 1.4555521 1.4555521
1.4577026 1.4577026 1.4577026 1.4605620 1.4605620
1.4617252 1.4617252 1.4617252 1.4640950 1.4646144
1.4646144 1.4646144 1.4656117 1.4656117 1.4656117
1.4853627 1.4921084 1.4921084 1.4921084 1.4965082
1.4965082 1.4965082 1.5031872 1.5038072 1.5038072
1.5038072 1.5056950 1.5056950 1.5121875 1.5121875
1.5121875 1.5124692 1.5124692 1.5124692 1.5125637
1.5125637 1.5125637 1.5130786 1.5130786 1.5841461
1.5941618 1.5941618 1.6236950 1.6236950 1.6236950
1.6335727 1.6335727 1.6335727 1.6407804 1.6407804
1.6407804 1.6437797 1.6437797 1.6437797 1.6602910
1.6602910 1.6602910 1.6660211 1.6691727 1.6691727
1.6691727 1.6707666 1.6707666 1.6965363 1.6965363
1.6965363 1.6972424 1.7146101 1.7508092 1.7508092
1.7545740 1.7545740 1.7545740 1.7611822 1.7611822
1.7611822 1.7629823 1.7629823 1.7629823 1.7635413
1.7635413 1.7661321 1.7661321 1.7661321 1.7851823
1.7851823 1.7851823 1.8311189 1.8373917 1.8373917
1.8412274 1.8412274 1.8412274 1.8436350 1.8445530
1.8445530 1.8445530 1.8453972 1.8453972 1.8453972
1.8459410 1.8459410 1.8459410 1.8476366 1.8476366
1.8476366 1.8494295 1.8494295 1.8517056 1.8517056
1.8517056 1.9070867 1.9272918 1.9272918 1.9272918
1.9423848 1.9423848 1.9781124 1.9781124 1.9781124
1.9986938
********************************************************
NUMBER OF K-POINTS: 1
:GMA : POTENTIAL AND CHARGE CUT-OFF 12.00 Ry**.5
Insulator, EF-inconsistency corrected
Bandranges (emin - emax):
:BAND : 1 -1.962277 -1.962277
:BAND : 2 -0.218095 -0.218095
:BAND : 3 -0.109774 -0.109774
:BAND : 4 -0.109774 -0.109774
:BAND : 5 -0.109774 -0.109774
:BAND : 6 -0.008247 -0.008247
:BAND : 7 0.011133 0.011133
Energy to separate semicore and valencestates: -0.26810
:NOE : NUMBER OF ELECTRONS = 4.000
:FER : F E R M I - ENERGY(TETRAH.M.)= -0.21810
: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 = 2.039811
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 2.0398 0.0000 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: 1.9040 -1.9623 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: 0.1358 -0.2181 0.0000 10.0000 0.0000 10.0000 0.0000
10.0000
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 4.000000
:SUM : SUM OF EIGENVALUES = -4.360746
1.ATOM C 1 CORE STATES
:1S 001: 1S -21.594688 Ry
DENSITY AT NUCLEUS
JATOM VALENCE SEMI-CORE CORE TOTAL
:RTO001: 1 9.116980 0.000000 123.865488 132.982468
CHARGES OF NEW CHARGE DENSITY
:NTO : TOTAL INTERSTITIAL CHARGE= 1.9601887
:NTO001: TOTAL CHARGE IN SPHERE 1 = 4.0398113
:NEC01: NUCLEAR AND ELECTRONIC CHARGE 6.00000 6.00000 1.00000
CHARGES OF OLD CHARGE DENSITY
:OTO : TOTAL INTERSTITIAL CHARGE= 1.9600769
:OTO001: TOTAL CHARGE IN SPHERE 1 = 4.0399231
:NEC02: NUCLEAR AND ELECTRONIC CHARGE 6.00000 6.00000 1.00000
CONVERGENCE TEST
:DTO001: TOTAL DIFFERENCE CHARGE**2 IN SPHERE 1 = 0.0005501
:DIS : CHARGE DISTANCE 0.0005501
:BIG check (qbig,qrms,qtot) 0.183D-03 0.389D-03 0.550D-03
:REDuction and QMX before broyd: 1.0000 1.0000 0.0500
:PLANE: INTERSTITAL DISTANCE 0.0001520
:DIRB : |BROYD|= 0.318D-03 |PRATT|= 0.201D-03 ANGLE= 5.4 DEGREES
BROYD MIXING SCHEME WITH 0.049
CHARGES OF MIXED CHARGE DENSITY
:CTO : TOTAL INTERSTITIAL CHARGE= 1.9600801
:CTO001: TOTAL CHARGE IN SPHERE 1 = 4.0399199
:NEC03: NUCLEAR AND ELECTRONIC CHARGE 6.00000 6.00000 1.00000
:ENE : ********** TOTAL ENERGY IN Ry = -74.097972
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