[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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