Hi Martin,<div><br></div><div>Try to put it in the same box-dimensions too (volumen).</div><div><br></div><div><br><div class="gmail_quote">On Wed, May 4, 2011 at 8:44 AM, Martin Andersson <span dir="ltr"><<a href="mailto:ma@nano.ku.dk">ma@nano.ku.dk</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex;">Yes,<br>
<br>
I did use the same cutoff (35 and 350) of course. I just managed to copy<br>
and paste the wrong input file for isolated water... I will see if the<br>
the nosym and assume_isolated makes a difference.<br>
<br>
Cheers,<br>
<font color="#888888">Martin Andersson<br>
University of copenhagen<br>
</font><div><div></div><div class="h5"><br>
<br>
<br>
<br>
On 5/4/2011 2:39 PM, Emine Kucukbenli wrote:<br>
> Hi Martin,<br>
> Just a quick note,<br>
> when calculating isolated molecules, set nosym = .true. not to use any<br>
> symmetry, set some form of assume_isolated for polar molecules to<br>
> account for periodic image corrections. i dont know if these would<br>
> affect your results but this is the correct way of accounting for an<br>
> isolated system in a periodic code.<br>
><br>
> Also, definitely important:<br>
> compare things in the same level of accuracy: ecutwfc, ecutrho etc.<br>
> should correspond to the same level of expansion in plane waves both<br>
> in water molecule and amorphous ice/water complex..keep them the same.<br>
><br>
> hope this helps<br>
> emine kucukbenli, phd student, sissa, italy<br>
><br>
> Quoting Martin Andersson<<a href="mailto:ma@nano.ku.dk">ma@nano.ku.dk</a>>:<br>
><br>
>> Hi,<br>
>><br>
>> I have been calculating the cohesive energy of amorphous ice as well<br>
>> as ice/water layers on mineral surfaces with the PBE functional. I<br>
>> get a cohesive energy for water in amorphous ice (144 waters in a<br>
>> ~16x16x16 Å box) compared to water in a 20x20x20 Å box that is 1.08<br>
>> eV for ultrasoft pseudopotentials (35 Ry cutoff) (the rrkjus ones<br>
>> from the library) and 0.98 for PAW (50 Ry cutoff) from the AtomPAW<br>
>> library. This is significantly different from other studies in<br>
>> literature, who find around 0.7 for PBE and PW91. I have no idea on<br>
>> why results differ so much, so any suggestions are welcome... Input<br>
>> 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>
>> Water molecule:<br>
>> &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 -<a href="tel:3.065877101" value="+13065877101">3.065877101</a><br>
>> H 1.954195796 5.741969275 -<a href="tel:3.013292036" value="+13013292036">3.013292036</a><br>
>> H 0.781969143 <a href="tel:6.612323872" value="+16612323872">6.612323872</a> -<a href="tel:3.513830863" value="+13513830863">3.513830863</a><br>
>> K_POINTS gamma<br>
>><br>
>><br>
>> Water/ice box:<br>
>><br>
>> &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<br>
><br>
><br>
><br>
><br>
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</div></div></blockquote></div><br><br clear="all"><br>-- <br>Best regards, <br>-------------------------------------- <br>Juan M. Lopez Encarnacion<br><br><br>
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