[CP2K-user] [CP2K:21851] Overestimation of cell volume (>20%) using WB97X_D3

['Alessandro Azzali' via cp2k]

Hello everyone,
I am optimizing cell and geometry of a crystalline solid using WB97X-D3 
functional, starting from the XRD experimental measurement, to my surprise 
the calculation enormously overestimated the volume of the cell, while 
maintaining a certain geometry. I did various tests but I can't understand 
why and where I went wrong. Would anyone be kind enough to give me a hand 
or some advice?

I attach input, outputs, structure and experimental.
Details: CP2K version 2024.1; method GAPW; functional WB97X_D3, basis 
set TZV2P-MOLOPT-HYB-GTH. 

Thank you in advance for your help.
Best regards,

Alessandro

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42
Li7P3S11
15        7.67962605       -0.51290829        5.31310125
15        4.75884899       -0.22974615        3.38604605
15       10.64774646        1.47902040        0.66784792
16        8.08167043        0.43210647        7.07233825
16        8.81456983        0.10365398        3.81529531
16        9.29341913        3.25758397        5.34278338
16        5.74267871        0.24004862        5.17039870
16        3.07522626        0.87930385        3.29243317
16        5.74240832        0.23306490        1.72042191
16        5.98123627        3.60151163        3.50934105
16        6.58228841        0.54665716       10.31225689
16       11.61808491        5.31457030        0.52742862
16        8.94817132        2.73520492        0.73063704
16       11.85653744        1.75419672        2.14167983
3        8.12245876        0.62849390        1.05029075
3        4.35244877        1.02102831        9.88300763
3       -0.09689039        1.95583061        8.44799081
3       11.71250551        4.15751833        3.08237502
3        3.77957986        2.92225463        3.84497744
3        6.69017351        3.50896754        5.68526949
3        1.55098364        1.50495920        1.52977131
15        1.49980355        4.80507650        6.10310255
15        4.42058060        4.52191436        8.03015775
15       -1.46831686        2.81314781       10.74835587
16        1.09775917        3.86006174        4.34386554
16        0.36485977        4.18851423        7.60090849
16       -0.11398953        1.03458424        6.07342042
16        3.43675089        4.05211959        6.24580510
16        6.10420334        3.41286436        8.12377062
16        3.43702128        4.05910331        9.69578188
16        3.19819333        0.69065658        7.90686275
16        2.59714119        3.74551105        1.10394691
16       -2.43865532       -1.02240210       10.88877518
16        0.23125828        1.55696329       10.68556675
16       -2.67710784        2.53797149        9.27452396
3        1.05697084        3.66367431       10.36591305
3        4.82698083        3.27113990        1.53319617
3        9.27631998        2.33633760        2.96821299
3       -2.53307591        0.13464987        8.33382877
3        5.39984974        1.36991358        7.57122636
3        2.48925609        0.78320067        5.73093431
3        7.62844596        2.78720901        9.88643249
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