[Wien] EFG components
qatad samara
qatad79 at yahoo.com
Mon Feb 14 15:57:59 CET 2005
hi
Iam a new user of ur code. Iam trying to evaluate the EFG in the BCC iron but there is an error occurs in the lapw2 step although i used the same procedures that had been used in the example of TiO2 in ur userguide. When i run the example i can obtain the EFG components but when i run my system (bcc iron) there is always an error. can u tell me where is the error? these are the master input file and the error file.
fe.struct
fe
B LATTICE,NONEQUIV.ATOMS: 1
MODE OF CALC=RELA unit=bohr
5.413121 5.413121 5.413121 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Fe NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 26.0
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
1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
2
1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
3
0-1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
4
0 0-1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
5
0 0-1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
6
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
7
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
8
-1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
9
0 1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
10
0 0 1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
11
0 0 1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
12
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
13
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
14
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
15
0 0-1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
16
1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
17
0-1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
18
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
19
1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
20
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
21
0 0-1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
22
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
23
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
24
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
25
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
26
0 0 1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
27
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
28
-1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
29
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
30
0 1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
31
-1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
32
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
33
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
34
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
35
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
36
0 0-1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
37
0 0-1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
38
0-1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
39
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
40
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
41
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
42
0 0 1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
43
0 0 1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
44
0 1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
45
-1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
46
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
47
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
48
file output2
Running LAPW2 in single processor mode
Modus: EFG
no read error
RECPR LIST: FILE
--------------------------------------------------
S T R U C T U R A L I N F O R M A T I O N
--------------------------------------------------
SUBSTANCE = fe
LATTICE = B
LATTICE CONSTANTS ARE = 5.4131210 5.4131210 5.4131210
NUMBER OF ATOMS IN UNITCELL = 1
MODE OF CALCULATION IS = RELA
TYPE OF COORDINATES IN DSPLIT=
reading recprlist from file
BZ-integration with TETRA-program. icor=: 1
call eord...
call dos...
ILOOP 1
FERMI ENERGY AT 0.676622173344852
SUM RULE OF TETRAHEDRON INTEGRATION CHECKED
call eweigh...
number of occupied bands: 8
highest energy: 0.718343780638385
Bandranges (emin - emax):
band 1 -3.24770671448282 -3.22920966322734
band 2 -3.24461195475290 -3.22656386817839
band 3 -3.24090260133550 -3.22656386817837
band 4 0.143839113312550 0.465137308827947
band 5 0.418575350864330 0.558432296792735
band 6 0.495791047713865 0.672829558049316
band 7 0.588603601079529 0.687889677621972
band 8 0.624183848079085 0.718343780638385
band 9 0.688198880245225 1.19839527102976
band 10 1.19839527102976 1.45684498399666
band 11 1.35851269227529 1.35851269227529
eseper below EF 0.500000000000000
eseper minimum gap 5.000000000000000E-002
Energy to separate semicore and valence states: 9.383911331255000E-002
:NOE : NUMBER OF ELECTRONS = 14.000
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.67662
wmist 14.0000857444918
FORCE-CALCULATION: F
--------------------------------------------------------------------
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 = 1
NOT EQUIV ATOM Fe LOCAL ROTATION MATRIX
1.00000 0.00000 0.00000
0.00000 1.00000 0.00000
0.00000 0.00000 1.00000
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
ATOMIC PARAMETERS FOR Fe
ENERGY PARAMETERS ARE 0.30 0.30 0.30 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 -0.715194E+00 -0.431831E-01 0.845074E-01 0.354661E+00 0.715764E-02 3 3 3
1 0.772699E+00 0.418600E+00 -0.415711E-01 -0.346085E+00 0.163988E-01 2 2 2
2 0.360622E+00 -0.953396E-01 -0.424961E+00 -0.581006E+00 0.218955E+00 0 0 0
3 0.974807E+00 0.118948E+01 -0.564274E-01 -0.325316E+00 0.238110E-02 0 0 0
4 0.112320E+01 0.203169E+01 -0.376496E-01 -0.290674E+00 0.834927E-03 0 0 0
5 0.124108E+01 0.292054E+01 -0.284667E-01 -0.268411E+00 0.405916E-03 0 0 0
6 0.134435E+01 0.387241E+01 -0.227565E-01 -0.251492E+00 0.227801E-03 0 0 0
7 0.143823E+01 0.488870E+01 -0.188220E-01 -0.237774E+00 0.139497E-03 0 0 0
8 0.152526E+01 0.596780E+01 -0.159430E-01 -0.226247E+00 0.907897E-04 0 0 0
LO COEFFICIENT: l,A,B,C 0 0.81307 6.88111 0.00000
1 -0.111802E+00 0.178073E+00 0 1 0
LO COEFFICIENT: l,A,B,C 1 0.38733 7.19942 0.00000
LO COEFFICIENT: l,A,B,C 1 0.13918 0.00000 0.96192
LO COEFFICIENT: l,A,B,C 2 0.92941 0.78870 0.00000
LMMAX 5
LM= 0 0 4 0 4 4 6 0 6 4
0 TOTAL CHARGE INSIDE SPHERE 1: 12.036554
:PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F, D-EG,D-T2G
:QTL001: 0.2256 6.1529 5.6581 0.0000 0.0000 0.0000 0.0000 2.1420 3.5161 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: 0.0001 -3.2389 5.9457 -3.2359 0.0002 -3.2362 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: 0.2255 0.3105 0.2072 0.4687 5.6578 0.5423 0.0000 10.0000
Blocked loop : 0.0
ilm loop : 0.0
ilm loop : 0.0
ilm loop : 0.0
ilm loop : 0.0
:CHA : TOTAL CHARGE INSIDE UNIT CELL = 14.000086
SUM OF EIGENVALUES:
-15.331953
Best regards
Qatad M. Samara
Departement of Physics
Yarmouk University
Irbid- Jordan
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