[CP2K-user] [CP2K:20156] Symmetry recognization of primitive cells in CELL_OPT

[Lushan Wang]

Dear Prof. Hutter,

Thank you for your suggestions. A new issue has been raised on 
github: https://github.com/cp2k/cp2k/issues/3384

On Tuesday, April 30, 2024 at 7:27:03 PM UTC+8 Jürg Hutter wrote:

> Hi
>
> maybe you want to open an issue on
> https://github.com/cp2k/cp2k/issues
>
> This way the problem is documented and in view of the programmers
> and there is a chance that the author of this part of the code will pick 
> it up.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of Lushan 
> Wang <wanglu... at gmail.com>
> Sent: Friday, April 26, 2024 8:30 AM
> To: cp2k
> Subject: Re: [CP2K:20132] Symmetry recognization of primitive cells in 
> CELL_OPT
>
> 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><tel:(763)%20253-7052> 
> -2.2808521645 0.0000000000
> B [angstrom] 3.7632537052 <(763)%20253-7052><tel:(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><tel:(747)%20499-1182> 
> 1.1868772390
> I 0.0000000000 3.8142052109 <(814)%20205-2109><tel:(814)%20205-2109> 8.
> 5192687610 <(519)%20268-7610><tel:(519)%20268-7610>
> I -0.0000000000 1.5333530464 <(533)%20353-0464><tel:(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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