[Pw_forum] cohesive energy of water/ice
Emine Kucukbenli
kucukben at sissa.it
Wed May 4 14:39:12 CEST 2011
Hi Martin,
Just a quick note,
when calculating isolated molecules, set nosym = .true. not to use any
symmetry, set some form of assume_isolated for polar molecules to
account for periodic image corrections. i dont know if these would
affect your results but this is the correct way of accounting for an
isolated system in a periodic code.
Also, definitely important:
compare things in the same level of accuracy: ecutwfc, ecutrho etc.
should correspond to the same level of expansion in plane waves both
in water molecule and amorphous ice/water complex..keep them the same.
hope this helps
emine kucukbenli, phd student, sissa, italy
Quoting Martin Andersson <ma at nano.ku.dk>:
> Hi,
>
> I have been calculating the cohesive energy of amorphous ice as well
> as ice/water layers on mineral surfaces with the PBE functional. I
> get a cohesive energy for water in amorphous ice (144 waters in a
> ~16x16x16 Å box) compared to water in a 20x20x20 Å box that is 1.08
> eV for ultrasoft pseudopotentials (35 Ry cutoff) (the rrkjus ones
> from the library) and 0.98 for PAW (50 Ry cutoff) from the AtomPAW
> library. This is significantly different from other studies in
> literature, who find around 0.7 for PBE and PW91. I have no idea on
> why results differ so much, so any suggestions are welcome... Input
> files below
>
> I have used QE 4.2.1 for the calculations.
>
> Cheers,
> Martin Andersson
> University of Copenhagen
>
> Water molecule:
> &control
> calculation='relax',
> restart_mode='from_scratch',
> prefix='water',
> pseudo_dir = '/nanogeo/martinpa/espresso-4.1.2/pseudo/',
> outdir='/nanogeo/martinpa/scratch/',
> nstep = 500,
>
>
>
> /
> &system
> ibrav = 0, celldm(1)= 1.889726
> nat= 3,
> ntyp= 2,
> ecutwfc = 25.0
> ecutrho=250.0
>
>
> /
> &electrons
> tqr=.true.
> electron_maxstep=300
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> &ions
> ion_dynamics='bfgs'
> /
>
> ATOMIC_SPECIES
> O 15.999 O.pbe-rrkjus.UPF
> H 1.008 H.pbe-rrkjus.UPF
>
> CELL_PARAMETERS (alat)
> 20.0 0.0 0.0
> 0.0 20.0 0.0
> 0.0 0.0 20.0
> ATOMIC_POSITIONS (angstrom)
> O 1.645835061 6.664706853 -3.065877101
> H 1.954195796 5.741969275 -3.013292036
> H 0.781969143 6.612323872 -3.513830863
> K_POINTS gamma
>
>
> Water/ice box:
>
> &control
> calculation='vc-relax',
> restart_mode='from_scratch',
> prefix='water_box_pbe',
> pseudo_dir = '/nanogeo/martinpa/espresso-4.1.2/pseudo/',
> outdir='/nanogeo/martinpa/scratch/',
> nstep=800,
> /
> &system
> ibrav = 0, celldm(1)= 30.12,
> nat= 432,
> ntyp= 2,
> ecutwfc = 35.0
> ecutrho=350.0
>
> /
> &electrons
> mixing_beta = 0.7
> conv_thr = 1.0d-8
> /
> &ions
> ion_dynamics='bfgs'
> /
> &cell
> /
> ATOMIC_SPECIES
> O 15.999 O.pbe-rrkjus.UPF
> H 1.008 H.pbe-rrkjus.UPF
> CELL_PARAMETERS (alat)
> 1.0 0.0 0.0
> 0.0 1.0 0.0
> 0.0 0.0 1.0
> ATOMIC_POSITIONS (angstrom)
> O 1.55044873 5.96202627 2.60180606
> H 2.30308679 5.44140199 2.15448925
> H 1.55186146 6.84277348 2.18469312
> O 2.75527999 5.56261328 6.64391086
> H 1.87802894 5.74881675 6.16708492
> H 3.31325372 6.34758540 6.41134505
> O 3.22309324 1.89168472 3.88961021
> H 2.61702065 1.91739789 3.09551241
> H 4.01467966 2.45594481 3.70306054
> O 4.48506446 6.01381737 3.59607144
> H 4.79562362 5.08661359 3.73169343
> H 4.50977887 6.46474361 4.46567132
> O 1.77303326 2.94790120 5.91805891
> H 2.28673590 2.58580777 5.13755687
> H 2.24855288 3.77512959 6.16942302
> O 4.65676934 1.48321243 -0.13520423
> H 4.99010076 0.81319922 0.52324992
> H 5.43290580 1.98525495 -0.48533141
> O 5.55987706 7.38184199 1.58481400
> H 6.17984242 7.90892302 2.16733020
> H 5.04800775 6.83909417 2.26677052
> O 7.55291198 4.15102828 2.12039216
> H 7.17902221 4.52972041 1.27124584
> O 6.64425738 3.28381066 6.37285202
> H 6.54501798 4.14569728 6.85517739
> O 6.73402518 5.59786432 7.92002821
> H 7.45748780 6.05233245 7.44773838
> O 5.64728834 3.38272560 3.83732221
> H 6.35185771 3.76626449 3.22325132
> H 6.01549713 3.41619082 4.77312319
> O 1.15580367 0.92342575 7.55891408
> H 1.53237453 1.65148284 6.98102430
> H 0.33603244 0.65613748 7.07671820
> O 3.26481409 4.60201028 1.14248028
> H 3.02908883 4.92798766 0.21902371
> H 3.26715096 3.62696286 1.09066105
> O 7.02500419 0.98616684 3.28860775
> H 7.88449133 1.32460100 2.87488044
> H 6.45468737 1.79129421 3.42040737
> O 0.60992588 5.84690827 5.20692515
> H 1.01132581 5.91122975 4.30224404
> H 0.01367240 6.64131284 5.32349168
> H 8.18675121 4.87891083 2.40805975
> H 7.61653933 3.18720306 6.22068038
> H 6.27629400 6.31178391 8.47864853
> O 4.21779588 -0.04576478 5.74403801
> H 3.80089925 0.51885747 5.04242315
> H 4.30451597 0.56430788 6.55434731
> O 7.05170266 0.00823077 5.76312401
> H 7.15868948 0.44849492 4.86434702
> H 6.06873956 -0.11926391 5.81861878
> O 1.26480260 2.00201448 1.97180356
> H 1.17489828 1.54585860 1.06336687
> H 0.77449155 2.87361598 1.89046099
> O 9.55044873 5.96202627 2.60180606
> H 10.30308679 5.44140199 2.15448925
> H 9.55186146 6.84277348 2.18469312
> O 10.75527999 5.56261328 6.64391086
> H 9.87802894 5.74881675 6.16708492
> H 11.31325372 6.34758540 6.41134505
> O 11.22309324 1.89168472 3.88961021
> H 10.61702065 1.91739789 3.09551241
> H 12.01467966 2.45594481 3.70306054
> O 12.48506446 6.01381737 3.59607144
> H 12.79562362 5.08661359 3.73169343
> H 12.50977887 6.46474361 4.46567132
> O 9.77303326 2.94790120 5.91805891
> H 10.28673590 2.58580777 5.13755687
> H 10.24855288 3.77512959 6.16942302
> O 12.65676934 1.48321243 -0.13520423
> H 12.99010076 0.81319922 0.52324992
> H 13.43290580 1.98525495 -0.48533141
> O 13.55987706 7.38184199 1.58481400
> H 14.17984242 7.90892302 2.16733020
> H 13.04800775 6.83909417 2.26677052
> O 15.55291198 4.15102828 2.12039216
> H 15.17902221 4.52972041 1.27124584
> O 14.64425738 3.28381066 6.37285202
> H 14.54501798 4.14569728 6.85517739
> O 14.73402518 5.59786432 7.92002821
> H 15.45748780 6.05233245 7.44773838
> O 13.64728834 3.38272560 3.83732221
> H 14.35185771 3.76626449 3.22325132
> H 14.01549713 3.41619082 4.77312319
> O 9.15580367 0.92342575 7.55891408
> H 9.53237453 1.65148284 6.98102430
> H 8.33603244 0.65613748 7.07671820
> O 11.26481409 4.60201028 1.14248028
> H 11.02908883 4.92798766 0.21902371
> H 11.26715096 3.62696286 1.09066105
> O 15.02500419 0.98616684 3.28860775
> H 15.88449133 1.32460100 2.87488044
> H 14.45468737 1.79129421 3.42040737
> O 8.60992588 5.84690827 5.20692515
> H 9.01132581 5.91122975 4.30224404
> H 8.01367240 6.64131284 5.32349168
> H 16.18675121 4.87891083 2.40805975
> H 15.61653933 3.18720306 6.22068038
> H 14.27629400 6.31178391 8.47864853
> O 12.21779588 -0.04576478 5.74403801
> H 11.80089925 0.51885747 5.04242315
> H 12.30451597 0.56430788 6.55434731
> O 15.05170266 0.00823077 5.76312401
> H 15.15868948 0.44849492 4.86434702
> H 14.06873956 -0.11926391 5.81861878
> O 9.26480260 2.00201448 1.97180356
> H 9.17489828 1.54585860 1.06336687
> H 8.77449155 2.87361598 1.89046099
> O 1.55044873 13.96202627 2.60180606
> H 2.30308679 13.44140199 2.15448925
> H 1.55186146 14.84277348 2.18469312
> O 2.75527999 13.56261328 6.64391086
> H 1.87802894 13.74881675 6.16708492
> H 3.31325372 14.34758540 6.41134505
> O 3.22309324 9.89168472 3.88961021
> H 2.61702065 9.91739789 3.09551241
> H 4.01467966 10.45594481 3.70306054
> O 4.48506446 14.01381737 3.59607144
> H 4.79562362 13.08661359 3.73169343
> H 4.50977887 14.46474361 4.46567132
> O 1.77303326 10.94790120 5.91805891
> H 2.28673590 10.58580777 5.13755687
> H 2.24855288 11.77512959 6.16942302
> O 4.65676934 9.48321243 -0.13520423
> H 4.99010076 8.81319922 0.52324992
> H 5.43290580 9.98525495 -0.48533141
> O 5.55987706 15.38184199 1.58481400
> H 6.17984242 15.90892302 2.16733020
> H 5.04800775 14.83909417 2.26677052
> O 7.55291198 12.15102828 2.12039216
> H 7.17902221 12.52972041 1.27124584
> O 6.64425738 11.28381066 6.37285202
> H 6.54501798 12.14569728 6.85517739
> O 6.73402518 13.59786432 7.92002821
> H 7.45748780 14.05233245 7.44773838
> O 5.64728834 11.38272560 3.83732221
> H 6.35185771 11.76626449 3.22325132
> H 6.01549713 11.41619082 4.77312319
> O 1.15580367 8.92342575 7.55891408
> H 1.53237453 9.65148284 6.98102430
> H 0.33603244 8.65613748 7.07671820
> O 3.26481409 12.60201028 1.14248028
> H 3.02908883 12.92798766 0.21902371
> H 3.26715096 11.62696286 1.09066105
> O 7.02500419 8.98616684 3.28860775
> H 7.88449133 9.32460100 2.87488044
> H 6.45468737 9.79129421 3.42040737
> O 0.60992588 13.84690827 5.20692515
> H 1.01132581 13.91122975 4.30224404
> H 0.01367240 14.64131284 5.32349168
> H 8.18675121 12.87891083 2.40805975
> H 7.61653933 11.18720306 6.22068038
> H 6.27629400 14.31178391 8.47864853
> O 4.21779588 7.95423522 5.74403801
> H 3.80089925 8.51885747 5.04242315
> H 4.30451597 8.56430788 6.55434731
> O 7.05170266 8.00823077 5.76312401
> H 7.15868948 8.44849492 4.86434702
> H 6.06873956 7.88073609 5.81861878
> O 1.26480260 10.00201448 1.97180356
> H 1.17489828 9.54585860 1.06336687
> H 0.77449155 10.87361598 1.89046099
> O 9.55044873 13.96202627 2.60180606
> H 10.30308679 13.44140199 2.15448925
> H 9.55186146 14.84277348 2.18469312
> O 10.75527999 13.56261328 6.64391086
> H 9.87802894 13.74881675 6.16708492
> H 11.31325372 14.34758540 6.41134505
> O 11.22309324 9.89168472 3.88961021
> H 10.61702065 9.91739789 3.09551241
> H 12.01467966 10.45594481 3.70306054
> O 12.48506446 14.01381737 3.59607144
> H 12.79562362 13.08661359 3.73169343
> H 12.50977887 14.46474361 4.46567132
> O 9.77303326 10.94790120 5.91805891
> H 10.28673590 10.58580777 5.13755687
> H 10.24855288 11.77512959 6.16942302
> O 12.65676934 9.48321243 -0.13520423
> H 12.99010076 8.81319922 0.52324992
> H 13.43290580 9.98525495 -0.48533141
> O 13.55987706 15.38184199 1.58481400
> H 14.17984242 15.90892302 2.16733020
> H 13.04800775 14.83909417 2.26677052
> O 15.55291198 12.15102828 2.12039216
> H 15.17902221 12.52972041 1.27124584
> O 14.64425738 11.28381066 6.37285202
> H 14.54501798 12.14569728 6.85517739
> O 14.73402518 13.59786432 7.92002821
> H 15.45748780 14.05233245 7.44773838
> O 13.64728834 11.38272560 3.83732221
> H 14.35185771 11.76626449 3.22325132
> H 14.01549713 11.41619082 4.77312319
> O 9.15580367 8.92342575 7.55891408
> H 9.53237453 9.65148284 6.98102430
> H 8.33603244 8.65613748 7.07671820
> O 11.26481409 12.60201028 1.14248028
> H 11.02908883 12.92798766 0.21902371
> H 11.26715096 11.62696286 1.09066105
> O 15.02500419 8.98616684 3.28860775
> H 15.88449133 9.32460100 2.87488044
> H 14.45468737 9.79129421 3.42040737
> O 8.60992588 13.84690827 5.20692515
> H 9.01132581 13.91122975 4.30224404
> H 8.01367240 14.64131284 5.32349168
> H 16.18675121 12.87891083 2.40805975
> H 15.61653933 11.18720306 6.22068038
> H 14.27629400 14.31178391 8.47864853
> O 12.21779588 7.95423522 5.74403801
> H 11.80089925 8.51885747 5.04242315
> H 12.30451597 8.56430788 6.55434731
> O 15.05170266 8.00823077 5.76312401
> H 15.15868948 8.44849492 4.86434702
> H 14.06873956 7.88073609 5.81861878
> O 9.26480260 10.00201448 1.97180356
> H 9.17489828 9.54585860 1.06336687
> H 8.77449155 10.87361598 1.89046099
> O 1.55044873 5.96202627 10.60180606
> H 2.30308679 5.44140199 10.15448925
> H 1.55186146 6.84277348 10.18469312
> O 2.75527999 5.56261328 14.64391086
> H 1.87802894 5.74881675 14.16708492
> H 3.31325372 6.34758540 14.41134505
> O 3.22309324 1.89168472 11.88961021
> H 2.61702065 1.91739789 11.09551241
> H 4.01467966 2.45594481 11.70306054
> O 4.48506446 6.01381737 11.59607144
> H 4.79562362 5.08661359 11.73169343
> H 4.50977887 6.46474361 12.46567132
> O 1.77303326 2.94790120 13.91805891
> H 2.28673590 2.58580777 13.13755687
> H 2.24855288 3.77512959 14.16942302
> O 4.65676934 1.48321243 7.86479577
> H 4.99010076 0.81319922 8.52324992
> H 5.43290580 1.98525495 7.51466859
> O 5.55987706 7.38184199 9.58481400
> H 6.17984242 7.90892302 10.16733020
> H 5.04800775 6.83909417 10.26677052
> O 7.55291198 4.15102828 10.12039216
> H 7.17902221 4.52972041 9.27124584
> O 6.64425738 3.28381066 14.37285202
> H 6.54501798 4.14569728 14.85517739
> O 6.73402518 5.59786432 15.92002821
> H 7.45748780 6.05233245 15.44773838
> O 5.64728834 3.38272560 11.83732221
> H 6.35185771 3.76626449 11.22325132
> H 6.01549713 3.41619082 12.77312319
> O 1.15580367 0.92342575 15.55891408
> H 1.53237453 1.65148284 14.98102430
> H 0.33603244 0.65613748 15.07671820
> O 3.26481409 4.60201028 9.14248028
> H 3.02908883 4.92798766 8.21902371
> H 3.26715096 3.62696286 9.09066105
> O 7.02500419 0.98616684 11.28860775
> H 7.88449133 1.32460100 10.87488044
> H 6.45468737 1.79129421 11.42040737
> O 0.60992588 5.84690827 13.20692515
> H 1.01132581 5.91122975 12.30224404
> H 0.01367240 6.64131284 13.32349168
> H 8.18675121 4.87891083 10.40805975
> H 7.61653933 3.18720306 14.22068038
> H 6.27629400 6.31178391 16.47864853
> O 4.21779588 -0.04576478 13.74403801
> H 3.80089925 0.51885747 13.04242315
> H 4.30451597 0.56430788 14.55434731
> O 7.05170266 0.00823077 13.76312401
> H 7.15868948 0.44849492 12.86434702
> H 6.06873956 -0.11926391 13.81861878
> O 1.26480260 2.00201448 9.97180356
> H 1.17489828 1.54585860 9.06336687
> H 0.77449155 2.87361598 9.89046099
> O 9.55044873 5.96202627 10.60180606
> H 10.30308679 5.44140199 10.15448925
> H 9.55186146 6.84277348 10.18469312
> O 10.75527999 5.56261328 14.64391086
> H 9.87802894 5.74881675 14.16708492
> H 11.31325372 6.34758540 14.41134505
> O 11.22309324 1.89168472 11.88961021
> H 10.61702065 1.91739789 11.09551241
> H 12.01467966 2.45594481 11.70306054
> O 12.48506446 6.01381737 11.59607144
> H 12.79562362 5.08661359 11.73169343
> H 12.50977887 6.46474361 12.46567132
> O 9.77303326 2.94790120 13.91805891
> H 10.28673590 2.58580777 13.13755687
> H 10.24855288 3.77512959 14.16942302
> O 12.65676934 1.48321243 7.86479577
> H 12.99010076 0.81319922 8.52324992
> H 13.43290580 1.98525495 7.51466859
> O 13.55987706 7.38184199 9.58481400
> H 14.17984242 7.90892302 10.16733020
> H 13.04800775 6.83909417 10.26677052
> O 15.55291198 4.15102828 10.12039216
> H 15.17902221 4.52972041 9.27124584
> O 14.64425738 3.28381066 14.37285202
> H 14.54501798 4.14569728 14.85517739
> O 14.73402518 5.59786432 15.92002821
> H 15.45748780 6.05233245 15.44773838
> O 13.64728834 3.38272560 11.83732221
> H 14.35185771 3.76626449 11.22325132
> H 14.01549713 3.41619082 12.77312319
> O 9.15580367 0.92342575 15.55891408
> H 9.53237453 1.65148284 14.98102430
> H 8.33603244 0.65613748 15.07671820
> O 11.26481409 4.60201028 9.14248028
> H 11.02908883 4.92798766 8.21902371
> H 11.26715096 3.62696286 9.09066105
> O 15.02500419 0.98616684 11.28860775
> H 15.88449133 1.32460100 10.87488044
> H 14.45468737 1.79129421 11.42040737
> O 8.60992588 5.84690827 13.20692515
> H 9.01132581 5.91122975 12.30224404
> H 8.01367240 6.64131284 13.32349168
> H 16.18675121 4.87891083 10.40805975
> H 15.61653933 3.18720306 14.22068038
> H 14.27629400 6.31178391 16.47864853
> O 12.21779588 -0.04576478 13.74403801
> H 11.80089925 0.51885747 13.04242315
> H 12.30451597 0.56430788 14.55434731
> O 15.05170266 0.00823077 13.76312401
> H 15.15868948 0.44849492 12.86434702
> H 14.06873956 -0.11926391 13.81861878
> O 9.26480260 2.00201448 9.97180356
> H 9.17489828 1.54585860 9.06336687
> H 8.77449155 2.87361598 9.89046099
> O 1.55044873 13.96202627 10.60180606
> H 2.30308679 13.44140199 10.15448925
> H 1.55186146 14.84277348 10.18469312
> O 2.75527999 13.56261328 14.64391086
> H 1.87802894 13.74881675 14.16708492
> H 3.31325372 14.34758540 14.41134505
> O 3.22309324 9.89168472 11.88961021
> H 2.61702065 9.91739789 11.09551241
> H 4.01467966 10.45594481 11.70306054
> O 4.48506446 14.01381737 11.59607144
> H 4.79562362 13.08661359 11.73169343
> H 4.50977887 14.46474361 12.46567132
> O 1.77303326 10.94790120 13.91805891
> H 2.28673590 10.58580777 13.13755687
> H 2.24855288 11.77512959 14.16942302
> O 4.65676934 9.48321243 7.86479577
> H 4.99010076 8.81319922 8.52324992
> H 5.43290580 9.98525495 7.51466859
> O 5.55987706 15.38184199 9.58481400
> H 6.17984242 15.90892302 10.16733020
> H 5.04800775 14.83909417 10.26677052
> O 7.55291198 12.15102828 10.12039216
> H 7.17902221 12.52972041 9.27124584
> O 6.64425738 11.28381066 14.37285202
> H 6.54501798 12.14569728 14.85517739
> O 6.73402518 13.59786432 15.92002821
> H 7.45748780 14.05233245 15.44773838
> O 5.64728834 11.38272560 11.83732221
> H 6.35185771 11.76626449 11.22325132
> H 6.01549713 11.41619082 12.77312319
> O 1.15580367 8.92342575 15.55891408
> H 1.53237453 9.65148284 14.98102430
> H 0.33603244 8.65613748 15.07671820
> O 3.26481409 12.60201028 9.14248028
> H 3.02908883 12.92798766 8.21902371
> H 3.26715096 11.62696286 9.09066105
> O 7.02500419 8.98616684 11.28860775
> H 7.88449133 9.32460100 10.87488044
> H 6.45468737 9.79129421 11.42040737
> O 0.60992588 13.84690827 13.20692515
> H 1.01132581 13.91122975 12.30224404
> H 0.01367240 14.64131284 13.32349168
> H 8.18675121 12.87891083 10.40805975
> H 7.61653933 11.18720306 14.22068038
> H 6.27629400 14.31178391 16.47864853
> O 4.21779588 7.95423522 13.74403801
> H 3.80089925 8.51885747 13.04242315
> H 4.30451597 8.56430788 14.55434731
> O 7.05170266 8.00823077 13.76312401
> H 7.15868948 8.44849492 12.86434702
> H 6.06873956 7.88073609 13.81861878
> O 1.26480260 10.00201448 9.97180356
> H 1.17489828 9.54585860 9.06336687
> H 0.77449155 10.87361598 9.89046099
> O 9.55044873 13.96202627 10.60180606
> H 10.30308679 13.44140199 10.15448925
> H 9.55186146 14.84277348 10.18469312
> O 10.75527999 13.56261328 14.64391086
> H 9.87802894 13.74881675 14.16708492
> H 11.31325372 14.34758540 14.41134505
> O 11.22309324 9.89168472 11.88961021
> H 10.61702065 9.91739789 11.09551241
> H 12.01467966 10.45594481 11.70306054
> O 12.48506446 14.01381737 11.59607144
> H 12.79562362 13.08661359 11.73169343
> H 12.50977887 14.46474361 12.46567132
> O 9.77303326 10.94790120 13.91805891
> H 10.28673590 10.58580777 13.13755687
> H 10.24855288 11.77512959 14.16942302
> O 12.65676934 9.48321243 7.86479577
> H 12.99010076 8.81319922 8.52324992
> H 13.43290580 9.98525495 7.51466859
> O 13.55987706 15.38184199 9.58481400
> H 14.17984242 15.90892302 10.16733020
> H 13.04800775 14.83909417 10.26677052
> O 15.55291198 12.15102828 10.12039216
> H 15.17902221 12.52972041 9.27124584
> O 14.64425738 11.28381066 14.37285202
> H 14.54501798 12.14569728 14.85517739
> O 14.73402518 13.59786432 15.92002821
> H 15.45748780 14.05233245 15.44773838
> O 13.64728834 11.38272560 11.83732221
> H 14.35185771 11.76626449 11.22325132
> H 14.01549713 11.41619082 12.77312319
> O 9.15580367 8.92342575 15.55891408
> H 9.53237453 9.65148284 14.98102430
> H 8.33603244 8.65613748 15.07671820
> O 11.26481409 12.60201028 9.14248028
> H 11.02908883 12.92798766 8.21902371
> H 11.26715096 11.62696286 9.09066105
> O 15.02500419 8.98616684 11.28860775
> H 15.88449133 9.32460100 10.87488044
> H 14.45468737 9.79129421 11.42040737
> O 8.60992588 13.84690827 13.20692515
> H 9.01132581 13.91122975 12.30224404
> H 8.01367240 14.64131284 13.32349168
> H 16.18675121 12.87891083 10.40805975
> H 15.61653933 11.18720306 14.22068038
> H 14.27629400 14.31178391 16.47864853
> O 12.21779588 7.95423522 13.74403801
> H 11.80089925 8.51885747 13.04242315
> H 12.30451597 8.56430788 14.55434731
> O 15.05170266 8.00823077 13.76312401
> H 15.15868948 8.44849492 12.86434702
> H 14.06873956 7.88073609 13.81861878
> O 9.26480260 10.00201448 9.97180356
> H 9.17489828 9.54585860 9.06336687
> H 8.77449155 10.87361598 9.89046099
> K_POINTS gamma
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