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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.</div>
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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.<br>
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<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html" id="LPlnk588818"></a></div>
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[1] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html" id="LPlnk770375">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html</a><br>
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[2] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14492.html</a><br>
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[3] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html" id="LPlnk479886">
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18489.html</a><br>
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<div class="moz-cite-prefix">On 5/18/2021 4:43 AM, 413119008@nitt.edu wrote:</div>
<blockquote type="cite" cite="mid:20210518161328.Horde.DH_3Hzir4a1rgKfh1jUao2N@students.nitt.edu">
sir, <br>
<br>
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
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'SELECT' - no energy limits found for atom 2 L= 0 <br>
'SELECT' - E-bottom -3.32159 E-top -200.00000 <br>
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Quoting Peter Blaha <pblaha@theochem.tuwien.ac.at>: <br>
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<blockquote type="cite">Nobody can help you with only this information. There must be other error messages, ...
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Describe in detail how you run the calculations, WIEN2k-version, ... <br>
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Am 18.05.2021 um 11:12 schrieb 413119008@nitt.edu: <br>
<blockquote type="cite">sir , <br>
<br>
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.
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max number of local orbitals/atom 3 <br>
NaYbO2 <br>
0 <span style="color: rgb(200, 38, 19);">R</span> TYPE LATTICE ASSUMED
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RELA-CALCULATION <br>
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R-MT TIMES K-MAX IS 7.00 <br>
MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 <br>
NUMBER OF ATOMS IS 4 <br>
0.09098 -0.15757 0.03231 <br>
0.09098 0.15757 0.03231 <br>
-0.18195 0.00000 0.03231 <br>
1.83200 1.83200 -3.66401 <br>
-3.17313 3.17313 0.00000 <br>
10.31811 10.31811 10.31811 <br>
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NOT EQUIV ATOM 1 Na <br>
:E0_0001: E( 0)= 0.3000 <br>
APW+lo <br>
:E0_0001: E( 0)= -2.9283 E(BOTTOM)= -3.970 E(TOP)= -1.887 1 2 204 <br>
LOCAL ORBITAL <br>
:E1_0001: E( 1)= 0.7000 <br>
APW+lo <br>
:E1_0001: E( 1)= -0.8243 E(BOTTOM)= -1.876 E(TOP)= 0.228 0 1 203 <br>
LOCAL ORBITAL <br>
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POTENTIAL PARAMETERS <br>
L U(R) U'(R) DU/DE DU'/DE NORM-U' <br>
0 0.727587E+00 0.163321E+01 0.241180E+00 -0.140229E+00 0.465645E-01 2 2 2
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1 -0.195594E+00 -0.132940E+01 -0.406259E+00 -0.225236E+00 0.845291E-01 1 1 1
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2 0.139158E+01 0.129912E+01 -0.687990E-01 -0.420622E+00 0.146369E-02 0 0 0
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3 0.168298E+01 0.305164E+01 -0.417722E-01 -0.370415E+00 0.419369E-03 0 0 0
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4 0.190104E+01 0.493043E+01 -0.301137E-01 -0.338958E+00 0.182746E-03 0 0 0
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5 0.208783E+01 0.697708E+01 -0.233238E-01 -0.315445E+00 0.951834E-04 0 0 0
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6 0.225553E+01 0.919136E+01 -0.188467E-01 -0.296626E+00 0.551203E-04 0 0 0
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7 0.240967E+01 0.115664E+02 -0.156764E-01 -0.280990E+00 0.343317E-04 0 0 0
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8 0.255341E+01 0.140943E+02 -0.133218E-01 -0.267673E+00 0.225735E-04 0 0 0
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9 0.268876E+01 0.167675E+02 -0.115108E-01 -0.256126E+00 0.154835E-04 0 0 0
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10 0.281712E+01 0.195794E+02 -0.100799E-01 -0.245975E+00 0.109894E-04 0 0 0
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LOCAL ORBITAL POTENTIAL PARAMETERS <br>
L U(R) U'(R) NORM U1U2 NORM UE1U2 <br>
0 -0.389227E+00 0.700458E+00 0.715375E+00 -0.150170E+00 0 1 0 <br>
2 2 1.000000 -2.928306 -2.928306 <br>
1 0.422313E+00 -0.662214E+00 0.913870E+00 -0.117936E+00 0 0 0 <br>
2 2 1.000000 -0.824273 -0.824273 <br>
LO COEFFICIENT: l,A,B,C 0 0.83807 -2.52826 0.00000 <br>
LO COEFFICIENT: l,A,B,C 0 0.37349 0.00000 0.69816 <br>
LO COEFFICIENT: l,A,B,C 1 0.99034 -0.47680 0.00000 <br>
LO COEFFICIENT: l,A,B,C 1 0.69656 0.00000 0.32261 <br>
207 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H <br>
NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 40 <br>
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NOT EQUIV ATOM 2 Yb1 <br>
:E0_0002: E( 0)= 0.3000 <br>
APW+lo </blockquote>
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