sir ,
I have attached the struct file with this mail.I have given in
rhombohedral coordinates but i was not sure about the Yb2 positions
Quoting "Abo; Gavin Sky" <gs...@crimson.ua.edu>:
Search the mailing list archive [1] for the SELECT error with E-top
of -200 as maybe one of the past posts such as [2] can help with
resolving that.
In your email below, I can see you are using a R lattice but I'm not
seeing the case.struct file there that you would need for confirming
if the lattice parameters and atomic positions settings are in the
correct setting. A common issue is that users erroneously put the
lattice parameters and atomic positions for a R spacegroup lattice
both in the hexagonal setting into StructGen. However, at [3], you
can see that the lattice parameters in StrucGen need to be in the
hexagonal setting while the atomic positions need to be in the
rhombohedral setting.
<https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html>
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html
On 5/18/2021 4:43 AM, 413119...@nitt.edu wrote:
sir,
I am using wien2k 19.2.Using w2web i have given the input for
struct generation and initialisation was done by manually with
magnetic Yb Atoms.As i go for SCF run i am getting error in uplapw1
and the error message in uplapw1.error file is as shown below
'SELECT' - no energy limits found for atom 2 L= 0
'SELECT' - E-bottom -3.32159 E-top -200.00000
Quoting Peter Blaha <pbl...@theochem.tuwien.ac.at>:
Nobody can help you with only this information. There must be other
error messages, ...
Describe in detail how you run the calculations, WIEN2k-version, ...
Am 18.05.2021 um 11:12 schrieb 413119...@nitt.edu:
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
NaYbO2
R LATTICE,NONEQUIV.ATOMS: 4 166_R-3m
MODE OF CALC=RELA unit=ang
6.346251 6.346251 30.954331 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 4
Na NPT= 781 R0=0.00010000 RMT= 1.4200 Z: 11.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 4
Yb1 NPT= 781 R0=0.00001000 RMT= 1.5800 Z: 70.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.49999999 Y=0.00000000 Z=0.50000000
MULT= 3 ISPLIT= 8
-3: X=0.00000000 Y=0.50000000 Z=0.49999999
-3: X=0.49999999 Y=0.50000000 Z=0.00000000
Yb2 NPT= 781 R0=0.00001000 RMT= 1.5800 Z: 70.000
LOCAL ROT MATRIX: -0.0000000-0.5000000 0.8660254
0.0000000-0.8660254-0.5000000
1.0000000 0.0000000 0.0000000
ATOM -4: X=0.23770000 Y=0.23770000 Z=0.23770000
MULT= 2 ISPLIT= 4
-4: X=0.76230000 Y=0.76230000 Z=0.76230000
O NPT= 781 R0=0.00010000 RMT= 1.5600 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
4
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
6
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
7
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
8
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
11
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
12
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