[Wien] Error while doing AFM calculation
413119008 at nitt.edu
413119008 at nitt.edu
Tue May 18 17:32:32 CEST 2021
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" <gsabo at 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, 413119008 at 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 <pblaha at 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 413119008 at 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
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