[CP2K-user] [CP2K:16389] Mn spinel: spin and SCI

[Victor Volkov]

Thank you, Dr. Hutter.
Sincerely
Victor

On Fri, Dec 17, 2021 at 1:51 PM <hutter at chem.uzh.ch> wrote:

> Hi
>
> you have an inconsistent definition of the cell. The code
> apparently picks up the (wrong) definition of the 3 cell vectors
> (A, B, C) and ignores the angles. You want to define either
> ABC and  ALPHA_BETA_GAMMA (Cell vector length and angles)
> or the correct Cell vectors A and B and C.
>
>     &CELL
>       SYMMETRY TRICLINIC
>       A     5.83752969    0.00000000    0.000000000
>       B     0.00000000    5.83752969    0.000000000
>       C     0.00000000    0.00000000    13.02123451
>       ALPHA_BETA_GAMMA 77.2199087 77.2199087 89.79930017
>       PERIODIC XYZ
>     &END CELL
>
> regards
>
> Juerg Hutter
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie                E-mail: hutter at chem.uzh.ch
> Universität Zürich
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp2k at googlegroups.com wrote: -----
> To: "cp2k" <cp2k at googlegroups.com>
> From: "Victor Volkov"
> Sent by: cp2k at googlegroups.com
> Date: 12/17/2021 11:00AM
> Subject: [CP2K:16387] Mn spinel: spin and SCI
>
> Good evening/Good morning
>
> Mn based spinel materials are known for their peculear properties.
> I am test-running various settings for
> 2 Li4Mn5O12
> where 10 Mn4+ may have 30 unpaired electrons in a unit cell.
> Becuase of this,
> regrdless few atoms in a unit cell,
> such system might take a long time.
> (I use cp2k 9 compiled under cygwin on my notebook
> Intel i7-8750H @ 2.20GHz/32 Gb).
> I attach the original cif, current input and output files.
> May be, a criticism would be good to record.
> Thank you.
> Victor
> PS: I have noticed that even though I instruct the cell to be triclinic,
> the putput file reports Alfa, Beta, Gama to be 90 deg,
> what seems to be a defect of cp2k
>
>
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>
> [attachment "Li4Mn5O12_mp-691115_computed.cif" removed by Jürg
> Hutter/at/UZH]
> [attachment "Li4Mn5O12.inp" removed by Jürg Hutter/at/UZH]
> [attachment "Li4Mn5O12.out" removed by Jürg Hutter/at/UZH]
>
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