[Wien] Error while doing AFM calculation
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed May 19 09:40:56 CEST 2021
No, your struct file is certainly not correct.
From the header I can see you want to do NaYbO2
So look into your struct file:
I see 4 atoms, but a stoichiometry of Na Yb4 O2 ???
Of course, also your RMTs are completely unphysical and the atoms are
much too close.
If one removes the 3rd atom (Y2 with 3 equ. atoms), the structure might
be ok ? However, with one Y atom/cell, you cannot make a AFM
structure, only a FM one. You need to know how the AFM structure is and
then make a corresponding supercell.
Am 5/18/21 um 5:32 PM schrieb 413119008 at nitt.edu:
> 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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--
Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 Email: peter.blaha at tuwien.ac.at
WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at
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