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0 0 + diff --git a/example-data/sige2/config.py b/example-data/sige2/config.py new file mode 100755 index 0000000000000000000000000000000000000000..f1294ad36da0cf2337966cd534aedb7f83636644 --- /dev/null +++ b/example-data/sige2/config.py @@ -0,0 +1,33 @@ +# ab-initio +CALCULATOR = "exciting" +EXCITINGBIN = "/home/tutorials/exciting/bin" +ENERGY_UNITS = "Ha" + +# crystal +PAR_LAT_FILE = "lat.in" +MET_LAT_FILE = "lat.in.met" +VEGARDS_LAW = True + +CELL_PAR_0 = [[0.0000, 5.4310, 5.4310], + [5.4310, 0.0000, 5.4310], + [5.4310, 5.4310, 0.0000]] + +CELL_PAR_1 = [[0.0000, 5.6580, 5.6580], + [5.6580, 0.0000, 5.6580], + [5.6580, 5.6580, 0.0000]] + + +# cluster expansion +ENERGY_CE = "mixingPerSite" +#ENERGY_CE = "total" +MAX_RADIUS = 5.0 +MAX_POINTS = 4 + +E0 = -4623.87413289 +E1 = -33537.6274125 + + +# Ground-state search +TEMP = 1000 # temperature [K] for the Metropolis sampling +MAX_N_CONF = 300 # number of configuratons to sample after the last LND structure was found + diff --git a/example-data/sige2/corrdump.log b/example-data/sige2/corrdump.log new file mode 100644 index 0000000000000000000000000000000000000000..f5608e09a5dee78b34cdb763b01bffa32b6be37c --- /dev/null +++ b/example-data/sige2/corrdump.log @@ -0,0 +1,21 @@ +strain= +0.993121042322 0.000000000000 0.000000000000 +0.000000000000 0.993121042322 0.000000000000 +0.000000000000 0.000000000000 0.993121042322 + +Ge atom at 0.125000000000 0.125000000000 0.125000000000 mapped onto lattice site at 0.125000000000 0.125000000000 0.125000000000 distance= 0.000000000000 +Ge atom at 1.000000000000 1.000000000000 1.000000000000 mapped onto lattice site at 1.000000000000 1.000000000000 1.000000000000 distance= 0.000000000000 +Si atom at 0.500000000000 1.000000000000 1.000000000000 mapped onto lattice site at 0.500000000000 1.000000000000 1.000000000000 distance= 0.000000000000 +Si atom at 1.000000000000 0.500000000000 1.000000000000 mapped onto lattice site at 1.000000000000 0.500000000000 1.000000000000 distance= 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+1,15 @@ +set terminal png +set output "gs_search.png" +set format y "%2.1e" +set ylabel "Energy [Ha]" +set xlabel "Composition x" +set label "Si" at graph -0.01,-0.12 +set label "Ge" at graph 0.98,-0.12 +set border linewidth 1.5 +set style line 1 linecolor rgb '#0060ad' linetype 1 linewidth 2 +set style line 2 linecolor rgb '#dd181f' linetype 1 linewidth 2 +set grid ytics lc rgb "#333333" lw 1 lt 0 +set grid xtics lc rgb "#333333" lw 1 lt 0 +plot "metropolis.log" w p pointtype 7 ps 0.7 lc rgb "red" title "GS search",\ +"abi.dat" w p pointtype 6 ps 2 lc rgb "blue" title "Ab-initio",\ +"ece.dat" u 1:2 w p pointtype 7 ps 1.4 lc rgb "blue" title "Predicted" \ No newline at end of file diff --git a/example-data/sige2/plot_optimization.pdf b/example-data/sige2/plot_optimization.pdf new file mode 100644 index 0000000000000000000000000000000000000000..29ecf13520327083cabc3cb3f2e6c3cc8214f9b0 Binary files /dev/null and b/example-data/sige2/plot_optimization.pdf differ diff --git a/example-data/sige2/plot_optimize_clusters.gp b/example-data/sige2/plot_optimize_clusters.gp new file mode 100755 index 0000000000000000000000000000000000000000..5e889c2825aa949300b1ea0ccb686db35aa122b0 --- /dev/null +++ b/example-data/sige2/plot_optimize_clusters.gp @@ -0,0 +1,12 @@ +set terminal png +set output "optimize_clusters.png" +set format y "%2.1e" +set ylabel "Energy [Ha]" +set xlabel "Number of clusters" +set border linewidth 1.5 +set style line 1 linecolor rgb '#0060ad' linetype 1 linewidth 2 +set style line 2 linecolor rgb '#dd181f' linetype 1 linewidth 2 +set grid ytics lc rgb "#333333" lw 1 lt 0 +set grid xtics lc rgb "#333333" lw 1 lt 0 +plot "info_opt.out" u 11:2 w lp pointtype 6 ps 2 lc rgb "red" title "CV score",\ +"info_opt.out" u 11:8 w lp pointtype 7 ps 1.4 lc rgb "blue" title "RMSE" \ No newline at end of file diff --git a/example-data/sige2/struc.png b/example-data/sige2/struc.png new file mode 100755 index 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