cu_bulk_parameter_optimization
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cu_bulk_parameter_optimization [2015/05/28 17:02] krejcio created |
cu_bulk_parameter_optimization [2015/05/28 17:15] (current) |
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| And finally the running script named eg. fireball.sh is here (please note, that in you directory there has to be a file called runTG.com, which obtains path to the fireball.k.x executable, or the executable itselves): | And finally the running script named eg. fireball.sh is here (please note, that in you directory there has to be a file called runTG.com, which obtains path to the fireball.k.x executable, or the executable itselves): | ||
| - | alat="3.59 3.60 3.61 3.62 3.63 3.64 3.65 3.66 3.67 3.68 3.69 3.70 3.71 3.72 3.73 3.74 3.75 3.76 3.77 3.78 3.79 3.80" | + | alat="3.21 3.22 3.23 3.24 3.25 3.26 3.27 3.28 3.29 3.30 3.31 3.32 3.33 3.34 3.35 3.36 3.37 3.38 3.39" |
| for i in $alat; | for i in $alat; | ||
| do | do | ||
| Line 173: | Line 173: | ||
| done | done | ||
| + | By simple plotting with gnuplot: | ||
| + | |||
| + | plot "energy.dat" w lp | ||
| + | |||
| + | {{:energy.png|}} | ||
| + | |||
| + | , you'll obtain, that the optimized lattice constant is 3.3 Angstrom. (The experimental is 3.614 Angstrom.) | ||
cu_bulk_parameter_optimization.1432825355.txt.gz ยท Last modified: 2015/05/28 17:02 (external edit)
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