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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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