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    Hi,<br>
    <br>
    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<br>
    <br>
    I have used QE 4.2.1 for the calculations.<br>
    <br>
    Cheers,<br>
    Martin Andersson<br>
    University of Copenhagen<br>
    <br>
    <big>Water molecule:</big><br>
    <small><small>&control<br>
            calculation='relax',<br>
            restart_mode='from_scratch',<br>
            prefix='water',<br>
            pseudo_dir = '/nanogeo/martinpa/espresso-4.1.2/pseudo/',<br>
            outdir='/nanogeo/martinpa/scratch/',<br>
            nstep = 500,<br>
           <br>
            <br>
        <br>
         /<br>
         &system<br>
            ibrav = 0, celldm(1)= 1.889726<br>
            nat=  3,<br>
            ntyp= 2,<br>
            ecutwfc = 25.0<br>
            ecutrho=250.0<br>
            <br>
        <br>
         /<br>
         &electrons<br>
            tqr=.true.<br>
            electron_maxstep=300<br>
            mixing_beta = 0.7<br>
            conv_thr =  1.0d-8<br>
         /<br>
        &ions<br>
           ion_dynamics='bfgs'<br>
         /<br>
        <br>
        ATOMIC_SPECIES<br>
          O 15.999 O.pbe-rrkjus.UPF<br>
         H 1.008 H.pbe-rrkjus.UPF<br>
        <br>
        CELL_PARAMETERS (alat)<br>
                   20.0 0.0 0.0<br>
        0.0 20.0 0.0<br>
        0.0 0.0 20.0<br>
        ATOMIC_POSITIONS (angstrom)<br>
        O        1.645835061   6.664706853  -3.065877101<br>
        H        1.954195796   5.741969275  -3.013292036<br>
        H        0.781969143   6.612323872  -3.513830863<br>
        K_POINTS gamma<br>
      </small></small><br>
    <br>
    <big>Water/ice box:</big><br>
    <br>
     <small><small>&control<br>
            calculation='vc-relax',<br>
            restart_mode='from_scratch',<br>
            prefix='water_box_pbe',<br>
            pseudo_dir = '/nanogeo/martinpa/espresso-4.1.2/pseudo/',<br>
            outdir='/nanogeo/martinpa/scratch/',<br>
            nstep=800,<br>
         /<br>
         &system<br>
            ibrav = 0, celldm(1)= 30.12,<br>
            nat=  432,<br>
            ntyp= 2,<br>
            ecutwfc = 35.0<br>
            ecutrho=350.0<br>
            <br>
         /<br>
         &electrons<br>
            mixing_beta = 0.7<br>
            conv_thr =  1.0d-8<br>
         /<br>
         &ions<br>
            ion_dynamics='bfgs'<br>
        /<br>
        &cell<br>
        /<br>
        ATOMIC_SPECIES<br>
          O 15.999 O.pbe-rrkjus.UPF<br>
         H 1.008 H.pbe-rrkjus.UPF<br>
        CELL_PARAMETERS (alat)<br>
         1.0 0.0 0.0<br>
         0.0 1.0 0.0<br>
         0.0 0.0 1.0<br>
        ATOMIC_POSITIONS (angstrom)<br>
         O                  1.55044873    5.96202627    2.60180606<br>
         H                  2.30308679    5.44140199    2.15448925<br>
         H                  1.55186146    6.84277348    2.18469312<br>
         O                  2.75527999    5.56261328    6.64391086<br>
         H                  1.87802894    5.74881675    6.16708492<br>
         H                  3.31325372    6.34758540    6.41134505<br>
         O                  3.22309324    1.89168472    3.88961021<br>
         H                  2.61702065    1.91739789    3.09551241<br>
         H                  4.01467966    2.45594481    3.70306054<br>
         O                  4.48506446    6.01381737    3.59607144<br>
         H                  4.79562362    5.08661359    3.73169343<br>
         H                  4.50977887    6.46474361    4.46567132<br>
         O                  1.77303326    2.94790120    5.91805891<br>
         H                  2.28673590    2.58580777    5.13755687<br>
         H                  2.24855288    3.77512959    6.16942302<br>
         O                  4.65676934    1.48321243   -0.13520423<br>
         H                  4.99010076    0.81319922    0.52324992<br>
         H                  5.43290580    1.98525495   -0.48533141<br>
         O                  5.55987706    7.38184199    1.58481400<br>
         H                  6.17984242    7.90892302    2.16733020<br>
         H                  5.04800775    6.83909417    2.26677052<br>
         O                  7.55291198    4.15102828    2.12039216<br>
         H                  7.17902221    4.52972041    1.27124584<br>
         O                  6.64425738    3.28381066    6.37285202<br>
         H                  6.54501798    4.14569728    6.85517739<br>
         O                  6.73402518    5.59786432    7.92002821<br>
         H                  7.45748780    6.05233245    7.44773838<br>
         O                  5.64728834    3.38272560    3.83732221<br>
         H                  6.35185771    3.76626449    3.22325132<br>
         H                  6.01549713    3.41619082    4.77312319<br>
         O                  1.15580367    0.92342575    7.55891408<br>
         H                  1.53237453    1.65148284    6.98102430<br>
         H                  0.33603244    0.65613748    7.07671820<br>
         O                  3.26481409    4.60201028    1.14248028<br>
         H                  3.02908883    4.92798766    0.21902371<br>
         H                  3.26715096    3.62696286    1.09066105<br>
         O                  7.02500419    0.98616684    3.28860775<br>
         H                  7.88449133    1.32460100    2.87488044<br>
         H                  6.45468737    1.79129421    3.42040737<br>
         O                  0.60992588    5.84690827    5.20692515<br>
         H                  1.01132581    5.91122975    4.30224404<br>
         H                  0.01367240    6.64131284    5.32349168<br>
         H                  8.18675121    4.87891083    2.40805975<br>
         H                  7.61653933    3.18720306    6.22068038<br>
         H                  6.27629400    6.31178391    8.47864853<br>
         O                  4.21779588   -0.04576478    5.74403801<br>
         H                  3.80089925    0.51885747    5.04242315<br>
         H                  4.30451597    0.56430788    6.55434731<br>
         O                  7.05170266    0.00823077    5.76312401<br>
         H                  7.15868948    0.44849492    4.86434702<br>
         H                  6.06873956   -0.11926391    5.81861878<br>
         O                  1.26480260    2.00201448    1.97180356<br>
         H                  1.17489828    1.54585860    1.06336687<br>
         H                  0.77449155    2.87361598    1.89046099<br>
         O                  9.55044873    5.96202627    2.60180606<br>
         H                 10.30308679    5.44140199    2.15448925<br>
         H                  9.55186146    6.84277348    2.18469312<br>
         O                 10.75527999    5.56261328    6.64391086<br>
         H                  9.87802894    5.74881675    6.16708492<br>
         H                 11.31325372    6.34758540    6.41134505<br>
         O                 11.22309324    1.89168472    3.88961021<br>
         H                 10.61702065    1.91739789    3.09551241<br>
         H                 12.01467966    2.45594481    3.70306054<br>
         O                 12.48506446    6.01381737    3.59607144<br>
         H                 12.79562362    5.08661359    3.73169343<br>
         H                 12.50977887    6.46474361    4.46567132<br>
         O                  9.77303326    2.94790120    5.91805891<br>
         H                 10.28673590    2.58580777    5.13755687<br>
         H                 10.24855288    3.77512959    6.16942302<br>
         O                 12.65676934    1.48321243   -0.13520423<br>
         H                 12.99010076    0.81319922    0.52324992<br>
         H                 13.43290580    1.98525495   -0.48533141<br>
         O                 13.55987706    7.38184199    1.58481400<br>
         H                 14.17984242    7.90892302    2.16733020<br>
         H                 13.04800775    6.83909417    2.26677052<br>
         O                 15.55291198    4.15102828    2.12039216<br>
         H                 15.17902221    4.52972041    1.27124584<br>
         O                 14.64425738    3.28381066    6.37285202<br>
         H                 14.54501798    4.14569728    6.85517739<br>
         O                 14.73402518    5.59786432    7.92002821<br>
         H                 15.45748780    6.05233245    7.44773838<br>
         O                 13.64728834    3.38272560    3.83732221<br>
         H                 14.35185771    3.76626449    3.22325132<br>
         H                 14.01549713    3.41619082    4.77312319<br>
         O                  9.15580367    0.92342575    7.55891408<br>
         H                  9.53237453    1.65148284    6.98102430<br>
         H                  8.33603244    0.65613748    7.07671820<br>
         O                 11.26481409    4.60201028    1.14248028<br>
         H                 11.02908883    4.92798766    0.21902371<br>
         H                 11.26715096    3.62696286    1.09066105<br>
         O                 15.02500419    0.98616684    3.28860775<br>
         H                 15.88449133    1.32460100    2.87488044<br>
         H                 14.45468737    1.79129421    3.42040737<br>
         O                  8.60992588    5.84690827    5.20692515<br>
         H                  9.01132581    5.91122975    4.30224404<br>
         H                  8.01367240    6.64131284    5.32349168<br>
         H                 16.18675121    4.87891083    2.40805975<br>
         H                 15.61653933    3.18720306    6.22068038<br>
         H                 14.27629400    6.31178391    8.47864853<br>
         O                 12.21779588   -0.04576478    5.74403801<br>
         H                 11.80089925    0.51885747    5.04242315<br>
         H                 12.30451597    0.56430788    6.55434731<br>
         O                 15.05170266    0.00823077    5.76312401<br>
         H                 15.15868948    0.44849492    4.86434702<br>
         H                 14.06873956   -0.11926391    5.81861878<br>
         O                  9.26480260    2.00201448    1.97180356<br>
         H                  9.17489828    1.54585860    1.06336687<br>
         H                  8.77449155    2.87361598    1.89046099<br>
         O                  1.55044873   13.96202627    2.60180606<br>
         H                  2.30308679   13.44140199    2.15448925<br>
         H                  1.55186146   14.84277348    2.18469312<br>
         O                  2.75527999   13.56261328    6.64391086<br>
         H                  1.87802894   13.74881675    6.16708492<br>
         H                  3.31325372   14.34758540    6.41134505<br>
         O                  3.22309324    9.89168472    3.88961021<br>
         H                  2.61702065    9.91739789    3.09551241<br>
         H                  4.01467966   10.45594481    3.70306054<br>
         O                  4.48506446   14.01381737    3.59607144<br>
         H                  4.79562362   13.08661359    3.73169343<br>
         H                  4.50977887   14.46474361    4.46567132<br>
         O                  1.77303326   10.94790120    5.91805891<br>
         H                  2.28673590   10.58580777    5.13755687<br>
         H                  2.24855288   11.77512959    6.16942302<br>
         O                  4.65676934    9.48321243   -0.13520423<br>
         H                  4.99010076    8.81319922    0.52324992<br>
         H                  5.43290580    9.98525495   -0.48533141<br>
         O                  5.55987706   15.38184199    1.58481400<br>
         H                  6.17984242   15.90892302    2.16733020<br>
         H                  5.04800775   14.83909417    2.26677052<br>
         O                  7.55291198   12.15102828    2.12039216<br>
         H                  7.17902221   12.52972041    1.27124584<br>
         O                  6.64425738   11.28381066    6.37285202<br>
         H                  6.54501798   12.14569728    6.85517739<br>
         O                  6.73402518   13.59786432    7.92002821<br>
         H                  7.45748780   14.05233245    7.44773838<br>
         O                  5.64728834   11.38272560    3.83732221<br>
         H                  6.35185771   11.76626449    3.22325132<br>
         H                  6.01549713   11.41619082    4.77312319<br>
         O                  1.15580367    8.92342575    7.55891408<br>
         H                  1.53237453    9.65148284    6.98102430<br>
         H                  0.33603244    8.65613748    7.07671820<br>
         O                  3.26481409   12.60201028    1.14248028<br>
         H                  3.02908883   12.92798766    0.21902371<br>
         H                  3.26715096   11.62696286    1.09066105<br>
         O                  7.02500419    8.98616684    3.28860775<br>
         H                  7.88449133    9.32460100    2.87488044<br>
         H                  6.45468737    9.79129421    3.42040737<br>
         O                  0.60992588   13.84690827    5.20692515<br>
         H                  1.01132581   13.91122975    4.30224404<br>
         H                  0.01367240   14.64131284    5.32349168<br>
         H                  8.18675121   12.87891083    2.40805975<br>
         H                  7.61653933   11.18720306    6.22068038<br>
         H                  6.27629400   14.31178391    8.47864853<br>
         O                  4.21779588    7.95423522    5.74403801<br>
         H                  3.80089925    8.51885747    5.04242315<br>
         H                  4.30451597    8.56430788    6.55434731<br>
         O                  7.05170266    8.00823077    5.76312401<br>
         H                  7.15868948    8.44849492    4.86434702<br>
         H                  6.06873956    7.88073609    5.81861878<br>
         O                  1.26480260   10.00201448    1.97180356<br>
         H                  1.17489828    9.54585860    1.06336687<br>
         H                  0.77449155   10.87361598    1.89046099<br>
         O                  9.55044873   13.96202627    2.60180606<br>
         H                 10.30308679   13.44140199    2.15448925<br>
         H                  9.55186146   14.84277348    2.18469312<br>
         O                 10.75527999   13.56261328    6.64391086<br>
         H                  9.87802894   13.74881675    6.16708492<br>
         H                 11.31325372   14.34758540    6.41134505<br>
         O                 11.22309324    9.89168472    3.88961021<br>
         H                 10.61702065    9.91739789    3.09551241<br>
         H                 12.01467966   10.45594481    3.70306054<br>
         O                 12.48506446   14.01381737    3.59607144<br>
         H                 12.79562362   13.08661359    3.73169343<br>
         H                 12.50977887   14.46474361    4.46567132<br>
         O                  9.77303326   10.94790120    5.91805891<br>
         H                 10.28673590   10.58580777    5.13755687<br>
         H                 10.24855288   11.77512959    6.16942302<br>
         O                 12.65676934    9.48321243   -0.13520423<br>
         H                 12.99010076    8.81319922    0.52324992<br>
         H                 13.43290580    9.98525495   -0.48533141<br>
         O                 13.55987706   15.38184199    1.58481400<br>
         H                 14.17984242   15.90892302    2.16733020<br>
         H                 13.04800775   14.83909417    2.26677052<br>
         O                 15.55291198   12.15102828    2.12039216<br>
         H                 15.17902221   12.52972041    1.27124584<br>
         O                 14.64425738   11.28381066    6.37285202<br>
         H                 14.54501798   12.14569728    6.85517739<br>
         O                 14.73402518   13.59786432    7.92002821<br>
         H                 15.45748780   14.05233245    7.44773838<br>
         O                 13.64728834   11.38272560    3.83732221<br>
         H                 14.35185771   11.76626449    3.22325132<br>
         H                 14.01549713   11.41619082    4.77312319<br>
         O                  9.15580367    8.92342575    7.55891408<br>
         H                  9.53237453    9.65148284    6.98102430<br>
         H                  8.33603244    8.65613748    7.07671820<br>
         O                 11.26481409   12.60201028    1.14248028<br>
         H                 11.02908883   12.92798766    0.21902371<br>
         H                 11.26715096   11.62696286    1.09066105<br>
         O                 15.02500419    8.98616684    3.28860775<br>
         H                 15.88449133    9.32460100    2.87488044<br>
         H                 14.45468737    9.79129421    3.42040737<br>
         O                  8.60992588   13.84690827    5.20692515<br>
         H                  9.01132581   13.91122975    4.30224404<br>
         H                  8.01367240   14.64131284    5.32349168<br>
         H                 16.18675121   12.87891083    2.40805975<br>
         H                 15.61653933   11.18720306    6.22068038<br>
         H                 14.27629400   14.31178391    8.47864853<br>
         O                 12.21779588    7.95423522    5.74403801<br>
         H                 11.80089925    8.51885747    5.04242315<br>
         H                 12.30451597    8.56430788    6.55434731<br>
         O                 15.05170266    8.00823077    5.76312401<br>
         H                 15.15868948    8.44849492    4.86434702<br>
         H                 14.06873956    7.88073609    5.81861878<br>
         O                  9.26480260   10.00201448    1.97180356<br>
         H                  9.17489828    9.54585860    1.06336687<br>
         H                  8.77449155   10.87361598    1.89046099<br>
         O                  1.55044873    5.96202627   10.60180606<br>
         H                  2.30308679    5.44140199   10.15448925<br>
         H                  1.55186146    6.84277348   10.18469312<br>
         O                  2.75527999    5.56261328   14.64391086<br>
         H                  1.87802894    5.74881675   14.16708492<br>
         H                  3.31325372    6.34758540   14.41134505<br>
         O                  3.22309324    1.89168472   11.88961021<br>
         H                  2.61702065    1.91739789   11.09551241<br>
         H                  4.01467966    2.45594481   11.70306054<br>
         O                  4.48506446    6.01381737   11.59607144<br>
         H                  4.79562362    5.08661359   11.73169343<br>
         H                  4.50977887    6.46474361   12.46567132<br>
         O                  1.77303326    2.94790120   13.91805891<br>
         H                  2.28673590    2.58580777   13.13755687<br>
         H                  2.24855288    3.77512959   14.16942302<br>
         O                  4.65676934    1.48321243    7.86479577<br>
         H                  4.99010076    0.81319922    8.52324992<br>
         H                  5.43290580    1.98525495    7.51466859<br>
         O                  5.55987706    7.38184199    9.58481400<br>
         H                  6.17984242    7.90892302   10.16733020<br>
         H                  5.04800775    6.83909417   10.26677052<br>
         O                  7.55291198    4.15102828   10.12039216<br>
         H                  7.17902221    4.52972041    9.27124584<br>
         O                  6.64425738    3.28381066   14.37285202<br>
         H                  6.54501798    4.14569728   14.85517739<br>
         O                  6.73402518    5.59786432   15.92002821<br>
         H                  7.45748780    6.05233245   15.44773838<br>
         O                  5.64728834    3.38272560   11.83732221<br>
         H                  6.35185771    3.76626449   11.22325132<br>
         H                  6.01549713    3.41619082   12.77312319<br>
         O                  1.15580367    0.92342575   15.55891408<br>
         H                  1.53237453    1.65148284   14.98102430<br>
         H                  0.33603244    0.65613748   15.07671820<br>
         O                  3.26481409    4.60201028    9.14248028<br>
         H                  3.02908883    4.92798766    8.21902371<br>
         H                  3.26715096    3.62696286    9.09066105<br>
         O                  7.02500419    0.98616684   11.28860775<br>
         H                  7.88449133    1.32460100   10.87488044<br>
         H                  6.45468737    1.79129421   11.42040737<br>
         O                  0.60992588    5.84690827   13.20692515<br>
         H                  1.01132581    5.91122975   12.30224404<br>
         H                  0.01367240    6.64131284   13.32349168<br>
         H                  8.18675121    4.87891083   10.40805975<br>
         H                  7.61653933    3.18720306   14.22068038<br>
         H                  6.27629400    6.31178391   16.47864853<br>
         O                  4.21779588   -0.04576478   13.74403801<br>
         H                  3.80089925    0.51885747   13.04242315<br>
         H                  4.30451597    0.56430788   14.55434731<br>
         O                  7.05170266    0.00823077   13.76312401<br>
         H                  7.15868948    0.44849492   12.86434702<br>
         H                  6.06873956   -0.11926391   13.81861878<br>
         O                  1.26480260    2.00201448    9.97180356<br>
         H                  1.17489828    1.54585860    9.06336687<br>
         H                  0.77449155    2.87361598    9.89046099<br>
         O                  9.55044873    5.96202627   10.60180606<br>
         H                 10.30308679    5.44140199   10.15448925<br>
         H                  9.55186146    6.84277348   10.18469312<br>
         O                 10.75527999    5.56261328   14.64391086<br>
         H                  9.87802894    5.74881675   14.16708492<br>
         H                 11.31325372    6.34758540   14.41134505<br>
         O                 11.22309324    1.89168472   11.88961021<br>
         H                 10.61702065    1.91739789   11.09551241<br>
         H                 12.01467966    2.45594481   11.70306054<br>
         O                 12.48506446    6.01381737   11.59607144<br>
         H                 12.79562362    5.08661359   11.73169343<br>
         H                 12.50977887    6.46474361   12.46567132<br>
         O                  9.77303326    2.94790120   13.91805891<br>
         H                 10.28673590    2.58580777   13.13755687<br>
         H                 10.24855288    3.77512959   14.16942302<br>
         O                 12.65676934    1.48321243    7.86479577<br>
         H                 12.99010076    0.81319922    8.52324992<br>
         H                 13.43290580    1.98525495    7.51466859<br>
         O                 13.55987706    7.38184199    9.58481400<br>
         H                 14.17984242    7.90892302   10.16733020<br>
         H                 13.04800775    6.83909417   10.26677052<br>
         O                 15.55291198    4.15102828   10.12039216<br>
         H                 15.17902221    4.52972041    9.27124584<br>
         O                 14.64425738    3.28381066   14.37285202<br>
         H                 14.54501798    4.14569728   14.85517739<br>
         O                 14.73402518    5.59786432   15.92002821<br>
         H                 15.45748780    6.05233245   15.44773838<br>
         O                 13.64728834    3.38272560   11.83732221<br>
         H                 14.35185771    3.76626449   11.22325132<br>
         H                 14.01549713    3.41619082   12.77312319<br>
         O                  9.15580367    0.92342575   15.55891408<br>
         H                  9.53237453    1.65148284   14.98102430<br>
         H                  8.33603244    0.65613748   15.07671820<br>
         O                 11.26481409    4.60201028    9.14248028<br>
         H                 11.02908883    4.92798766    8.21902371<br>
         H                 11.26715096    3.62696286    9.09066105<br>
         O                 15.02500419    0.98616684   11.28860775<br>
         H                 15.88449133    1.32460100   10.87488044<br>
         H                 14.45468737    1.79129421   11.42040737<br>
         O                  8.60992588    5.84690827   13.20692515<br>
         H                  9.01132581    5.91122975   12.30224404<br>
         H                  8.01367240    6.64131284   13.32349168<br>
         H                 16.18675121    4.87891083   10.40805975<br>
         H                 15.61653933    3.18720306   14.22068038<br>
         H                 14.27629400    6.31178391   16.47864853<br>
         O                 12.21779588   -0.04576478   13.74403801<br>
         H                 11.80089925    0.51885747   13.04242315<br>
         H                 12.30451597    0.56430788   14.55434731<br>
         O                 15.05170266    0.00823077   13.76312401<br>
         H                 15.15868948    0.44849492   12.86434702<br>
         H                 14.06873956   -0.11926391   13.81861878<br>
         O                  9.26480260    2.00201448    9.97180356<br>
         H                  9.17489828    1.54585860    9.06336687<br>
         H                  8.77449155    2.87361598    9.89046099<br>
         O                  1.55044873   13.96202627   10.60180606<br>
         H                  2.30308679   13.44140199   10.15448925<br>
         H                  1.55186146   14.84277348   10.18469312<br>
         O                  2.75527999   13.56261328   14.64391086<br>
         H                  1.87802894   13.74881675   14.16708492<br>
         H                  3.31325372   14.34758540   14.41134505<br>
         O                  3.22309324    9.89168472   11.88961021<br>
         H                  2.61702065    9.91739789   11.09551241<br>
         H                  4.01467966   10.45594481   11.70306054<br>
         O                  4.48506446   14.01381737   11.59607144<br>
         H                  4.79562362   13.08661359   11.73169343<br>
         H                  4.50977887   14.46474361   12.46567132<br>
         O                  1.77303326   10.94790120   13.91805891<br>
         H                  2.28673590   10.58580777   13.13755687<br>
         H                  2.24855288   11.77512959   14.16942302<br>
         O                  4.65676934    9.48321243    7.86479577<br>
         H                  4.99010076    8.81319922    8.52324992<br>
         H                  5.43290580    9.98525495    7.51466859<br>
         O                  5.55987706   15.38184199    9.58481400<br>
         H                  6.17984242   15.90892302   10.16733020<br>
         H                  5.04800775   14.83909417   10.26677052<br>
         O                  7.55291198   12.15102828   10.12039216<br>
         H                  7.17902221   12.52972041    9.27124584<br>
         O                  6.64425738   11.28381066   14.37285202<br>
         H                  6.54501798   12.14569728   14.85517739<br>
         O                  6.73402518   13.59786432   15.92002821<br>
         H                  7.45748780   14.05233245   15.44773838<br>
         O                  5.64728834   11.38272560   11.83732221<br>
         H                  6.35185771   11.76626449   11.22325132<br>
         H                  6.01549713   11.41619082   12.77312319<br>
         O                  1.15580367    8.92342575   15.55891408<br>
         H                  1.53237453    9.65148284   14.98102430<br>
         H                  0.33603244    8.65613748   15.07671820<br>
         O                  3.26481409   12.60201028    9.14248028<br>
         H                  3.02908883   12.92798766    8.21902371<br>
         H                  3.26715096   11.62696286    9.09066105<br>
         O                  7.02500419    8.98616684   11.28860775<br>
         H                  7.88449133    9.32460100   10.87488044<br>
         H                  6.45468737    9.79129421   11.42040737<br>
         O                  0.60992588   13.84690827   13.20692515<br>
         H                  1.01132581   13.91122975   12.30224404<br>
         H                  0.01367240   14.64131284   13.32349168<br>
         H                  8.18675121   12.87891083   10.40805975<br>
         H                  7.61653933   11.18720306   14.22068038<br>
         H                  6.27629400   14.31178391   16.47864853<br>
         O                  4.21779588    7.95423522   13.74403801<br>
         H                  3.80089925    8.51885747   13.04242315<br>
         H                  4.30451597    8.56430788   14.55434731<br>
         O                  7.05170266    8.00823077   13.76312401<br>
         H                  7.15868948    8.44849492   12.86434702<br>
         H                  6.06873956    7.88073609   13.81861878<br>
         O                  1.26480260   10.00201448    9.97180356<br>
         H                  1.17489828    9.54585860    9.06336687<br>
         H                  0.77449155   10.87361598    9.89046099<br>
         O                  9.55044873   13.96202627   10.60180606<br>
         H                 10.30308679   13.44140199   10.15448925<br>
         H                  9.55186146   14.84277348   10.18469312<br>
         O                 10.75527999   13.56261328   14.64391086<br>
         H                  9.87802894   13.74881675   14.16708492<br>
         H                 11.31325372   14.34758540   14.41134505<br>
         O                 11.22309324    9.89168472   11.88961021<br>
         H                 10.61702065    9.91739789   11.09551241<br>
         H                 12.01467966   10.45594481   11.70306054<br>
         O                 12.48506446   14.01381737   11.59607144<br>
         H                 12.79562362   13.08661359   11.73169343<br>
         H                 12.50977887   14.46474361   12.46567132<br>
         O                  9.77303326   10.94790120   13.91805891<br>
         H                 10.28673590   10.58580777   13.13755687<br>
         H                 10.24855288   11.77512959   14.16942302<br>
         O                 12.65676934    9.48321243    7.86479577<br>
         H                 12.99010076    8.81319922    8.52324992<br>
         H                 13.43290580    9.98525495    7.51466859<br>
         O                 13.55987706   15.38184199    9.58481400<br>
         H                 14.17984242   15.90892302   10.16733020<br>
         H                 13.04800775   14.83909417   10.26677052<br>
         O                 15.55291198   12.15102828   10.12039216<br>
         H                 15.17902221   12.52972041    9.27124584<br>
         O                 14.64425738   11.28381066   14.37285202<br>
         H                 14.54501798   12.14569728   14.85517739<br>
         O                 14.73402518   13.59786432   15.92002821<br>
         H                 15.45748780   14.05233245   15.44773838<br>
         O                 13.64728834   11.38272560   11.83732221<br>
         H                 14.35185771   11.76626449   11.22325132<br>
         H                 14.01549713   11.41619082   12.77312319<br>
         O                  9.15580367    8.92342575   15.55891408<br>
         H                  9.53237453    9.65148284   14.98102430<br>
         H                  8.33603244    8.65613748   15.07671820<br>
         O                 11.26481409   12.60201028    9.14248028<br>
         H                 11.02908883   12.92798766    8.21902371<br>
         H                 11.26715096   11.62696286    9.09066105<br>
         O                 15.02500419    8.98616684   11.28860775<br>
         H                 15.88449133    9.32460100   10.87488044<br>
         H                 14.45468737    9.79129421   11.42040737<br>
         O                  8.60992588   13.84690827   13.20692515<br>
         H                  9.01132581   13.91122975   12.30224404<br>
         H                  8.01367240   14.64131284   13.32349168<br>
         H                 16.18675121   12.87891083   10.40805975<br>
         H                 15.61653933   11.18720306   14.22068038<br>
         H                 14.27629400   14.31178391   16.47864853<br>
         O                 12.21779588    7.95423522   13.74403801<br>
         H                 11.80089925    8.51885747   13.04242315<br>
         H                 12.30451597    8.56430788   14.55434731<br>
         O                 15.05170266    8.00823077   13.76312401<br>
         H                 15.15868948    8.44849492   12.86434702<br>
         H                 14.06873956    7.88073609   13.81861878<br>
         O                  9.26480260   10.00201448    9.97180356<br>
         H                  9.17489828    9.54585860    9.06336687<br>
         H                  8.77449155   10.87361598    9.89046099<br>
        K_POINTS gamma</small></small><br>
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