[Wien] Error while doing AFM calculation
413119008 at nitt.edu
413119008 at nitt.edu
Sat May 22 09:55:33 CEST 2021
sir
Thanks for your prevuious replies.I have attached the struct file
used for non magnetic calculation with this mail.I hope i have done it
correctly.But while doing AFM calculation how can i alter this.We are
supposed to give two Atoms for oposite spins right?
Quoting Peter Blaha <pblaha at theochem.tuwien.ac.at>:
> 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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