[CP2K-user] [CP2K:16388] Mn spinel: spin and SCI

[hutter at chem.uzh.ch]

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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