[CP2K-user] [CP2K:20132] Symmetry recognization of primitive cells in CELL_OPT

[Lushan Wang]

Dear Prof. Hutter,

Many thanks for your rapid and instructive reply! 

The symmetry and space group of all the test cases ("zro" and "quartz") in 
the two folders you've mentioned (as in version 2023.1) were kept 
perfectly. 

Thus, I used quartz.inp input file for my iodine primitive test case only 
changing the $CELL and $COORD to iodine. 

Here's what I've found. In the situation when "KEEP_SYMMETRY" and 
"KEEP_SPACE_GROUP" were both set T, the space group of inp file was 
correctly recognized as #64,Cmce but not maintained after the cell-varied 
optimization. (Situation 3 in the table, input file attached.) 

No.  SYMMETRY             KEEP_ANGLE  inp_file_spgr_recognized 
 restart_file_spgr*
1    MONOCLINIC_GAMMA_AB  T           2,P-1                     2,P-1
2    NONE                 T           64,Cmce                   64,Cmce
3    NONE                 F           64,Cmce                   13,P2/c

( * restart_file_spgr was tested by vaspkit)

PS:
I went through the related source code to find that my question might 
relate to the space group identification and maintainance algorithm of the 
primitive cell in cp2k. I learnt that in "space_groups.F", the 
"identify_space_group" function (which CG or BFGS calls) links to spglib, 
while the "spgr_apply_rotations_coord" function is designed for atomic 
positions asjustment according to specified symmetry operations. But I'm 
not a seasoned programmer and if I have time I'll go through the details in 
the future. Again, many thanks for your instructions!

On Wednesday, April 24, 2024 at 4:39:30 PM UTC+8 Jürg Hutter wrote:

> Hi
> I don't have experience with such calculations, but the relevant tests are 
> in
> .../tests/Fist/regtest-spgr/
> .../tests/QS/regtest-spgr/
> Maybe you can see where your example goes beyond what has been tested.
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Lushan 
> Wang <wanglu... at gmail.com>
> Sent: Tuesday, April 23, 2024 7:53 PM
> To: cp2k
> Subject: [CP2K:20126] Symmetry recognization of primitive cells in CELL_OPT
>
> Symmetry was not retained during cell-varied geometry optimization of an 
> iodine single crystal (Space Group #64 - Cmce, 8 atoms in unit cell) with 
> primitive cell (4 atoms). No matter we set "KEEP_SPACE_GROUP" and 
> "KEEP_SYMMETRY" to be T or F, with or without set "SYMMETRY" to be 
> "ORTHORHOMBIC" or even "MONOCLINIC_GAMMA_AB Monoclinic (a = b ≠ c, α = β = 
> 90°, γ ≠ 90°)" (as it is in 
> https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL/CELL_REF.html) 
> in $CELL, the symmetry was not maintained and became monoclinic or 
> triclinic where it can't recognize the structure as a primitive cell of 
> C-centered orthorhombic lattice any more.
>
> My question: In cp2k, must we not use primitive cell for cell-varied 
> structural optimization or am I too naive to set correct parameters to 
> retain symmetry?
>
> I've searched Google and conversations in cp2k group and didn't find 
> relevant contents. Any help would be appreciated. Thanks!
>
> PS: Original Cell information:
> &CELL
> A [angstrom] 3.7632537052 <(763)%20253-7052> -2.2808521645 0.0000000000
> B [angstrom] 3.7632537052 <(763)%20253-7052> 2.2808521645 0.0000000000
> C [angstrom] 0.0000000000 0.0000000000 9.7061460000
> PERIODIC XYZ
> SYMMETRY MONOCLINIC_GAMMA_AB
> &END CELL
> &COORD
> I 0.0000000000 0.7474991182 <(747)%20499-1182> 1.1868772390
> I 0.0000000000 3.8142052109 <(814)%20205-2109> 8.5192687610 
> <(519)%20268-7610>
> I -0.0000000000 1.5333530464 <(533)%20353-0464> 6.0399502390
> I 0.0000000000 3.0283512827 3.6661957610
> &END COORD
>
> Methods:
> Functional: PBE + DFT-D3(BJ)
> Basis sets: DZVP-MOLOPT-SR-GTH
> K-points: 8,8,3
> CUTOFF and rel-CUTOFF: 400,50
> EPS_SCF: 1E-6
> EPS_DEFAULT: 1E-12
>
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