sir ,
when i run AFM calculation in WIEN2k_19.2 using my system
i get an incomplete file for file.output1up and also this results an
error in scf calculation.Below is the incomplete file and i request
can any body help m to understand why its happening.
max number of local orbitals/atom 3
NaYbO2
0 R TYPE LATTICE ASSUMED
RELA-CALCULATION
R-MT TIMES K-MAX IS 7.00
MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4
NUMBER OF ATOMS IS 4
0.09098 -0.15757 0.03231
0.09098 0.15757 0.03231
-0.18195 0.00000 0.03231
1.83200 1.83200 -3.66401
-3.17313 3.17313 0.00000
10.31811 10.31811 10.31811
NOT EQUIV ATOM 1 Na
:E0_0001: E( 0)= 0.3000
APW+lo
:E0_0001: E( 0)= -2.9283 E(BOTTOM)= -3.970 E(TOP)= -1.887 1
2 204
LOCAL ORBITAL
:E1_0001: E( 1)= 0.7000
APW+lo
:E1_0001: E( 1)= -0.8243 E(BOTTOM)= -1.876 E(TOP)= 0.228 0
1 203
LOCAL ORBITAL
POTENTIAL PARAMETERS
L U(R) U'(R) DU/DE DU'/DE NORM-U'
0 0.727587E+00 0.163321E+01 0.241180E+00 -0.140229E+00
0.465645E-01 2 2 2
1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00
0.845291E-01 1 1 1
2 0.139158E+01 0.129912E+01 -0.687990E-01 -0.420622E+00
0.146369E-02 0 0 0
3 0.168298E+01 0.305164E+01 -0.417722E-01 -0.370415E+00
0.419369E-03 0 0 0
4 0.190104E+01 0.493043E+01 -0.301137E-01 -0.338958E+00
0.182746E-03 0 0 0
5 0.208783E+01 0.697708E+01 -0.233238E-01 -0.315445E+00
0.951834E-04 0 0 0
6 0.225553E+01 0.919136E+01 -0.188467E-01 -0.296626E+00
0.551203E-04 0 0 0
7 0.240967E+01 0.115664E+02 -0.156764E-01 -0.280990E+00
0.343317E-04 0 0 0
8 0.255341E+01 0.140943E+02 -0.133218E-01 -0.267673E+00
0.225735E-04 0 0 0
9 0.268876E+01 0.167675E+02 -0.115108E-01 -0.256126E+00
0.154835E-04 0 0 0
10 0.281712E+01 0.195794E+02 -0.100799E-01 -0.245975E+00
0.109894E-04 0 0 0
LOCAL ORBITAL POTENTIAL PARAMETERS
L U(R) U'(R) NORM U1U2 NORM UE1U2
0 -0.389227E+00 0.700458E+00 0.715375E+00 -0.150170E+00
0 1 0
2 2 1.000000 -2.928306 -2.928306
1 0.422313E+00 -0.662214E+00 0.913870E+00 -0.117936E+00
0 0 0
2 2 1.000000 -0.824273 -0.824273
LO COEFFICIENT: l,A,B,C 0 0.83807 -2.52826 0.00000
LO COEFFICIENT: l,A,B,C 0 0.37349 0.00000 0.69816
LO COEFFICIENT: l,A,B,C 1 0.99034 -0.47680 0.00000
LO COEFFICIENT: l,A,B,C 1 0.69656 0.00000 0.32261
207 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H
NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 40
NOT EQUIV ATOM 2 Yb1
:E0_0002: E( 0)= 0.3000
APW+lo
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