Mn spinel: spin and SCI

[Victor Volkov]

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

[hut...@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: hut...@chem.uzh.ch
Universität Zürich
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Victor Volkov"
Sent by: cp...@googlegroups.com
Date: 12/17/2021 11:00AM
Subject: [CP2K:16387] Mn spinel: spin and SCI

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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]

[Victor Volkov]

Thank you, Dr. Hutter.

Sincerely

Victor

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF0725EB10.639E3C68-ONC12587AE.003BA016-C12587AE.003BA017%40lotus.uzh.ch.

[Victor Volkov]

Here it runs well.

:-)

Victor

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

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/OF0725EB10.639E3C68-ONC12587AE.003BA016-C12587AE.003BA017%40lotus.uzh.ch.