Commit 537c1485 authored by Ankit Kariryaa's avatar Ankit Kariryaa
Browse files

Add beaker clusterX notebook and data

parent 9e2690cd
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CRYSTAL
PRIMVEC
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# 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
# 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
# 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
strain=
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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= 0.000000000000
Si atom at 1.000000000000 1.000000000000 0.500000000000 mapped onto lattice site at 1.000000000000 1.000000000000 0.500000000000 distance= 0.000000000000
Si atom at 0.125000000000 0.625000000000 0.625000000000 mapped onto lattice site at 0.125000000000 0.625000000000 0.625000000000 distance= 0.000000000000
Si atom at 0.625000000000 0.125000000000 0.625000000000 mapped onto lattice site at 0.625000000000 0.125000000000 0.625000000000 distance= 0.000000000000
Si atom at 0.625000000000 0.625000000000 0.125000000000 mapped onto lattice site at 0.625000000000 0.625000000000 0.125000000000 distance= 0.000000000000
Ge atom at 0.625000000000 0.625000000000 0.625000000000 mapped onto lattice site at 0.625000000000 0.625000000000 0.625000000000 distance= 0.000000000000
Ge atom at 0.500000000000 0.500000000000 0.500000000000 mapped onto lattice site at 0.500000000000 0.500000000000 0.500000000000 distance= 0.000000000000
Si atom at 0.125000000000 0.625000000000 0.125000000000 mapped onto lattice site at 0.125000000000 0.625000000000 0.125000000000 distance= 0.000000000000
Si atom at 0.625000000000 0.125000000000 0.125000000000 mapped onto lattice site at 0.625000000000 0.125000000000 0.125000000000 distance= 0.000000000000
Si atom at 0.125000000000 0.125000000000 0.625000000000 mapped onto lattice site at 0.125000000000 0.125000000000 0.625000000000 distance= 0.000000000000
Si atom at 0.500000000000 0.500000000000 1.000000000000 mapped onto lattice site at 0.500000000000 0.500000000000 1.000000000000 distance= 0.000000000000
Si atom at 1.000000000000 0.500000000000 0.500000000000 mapped onto lattice site at 1.000000000000 0.500000000000 0.500000000000 distance= 0.000000000000
Si atom at 0.500000000000 1.000000000000 0.500000000000 mapped onto lattice site at 0.500000000000 1.000000000000 0.500000000000 distance= 0.000000000000
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0.0625 -0.000589423
0.125 -0.00108791
0.1875 -0.00142138
0.3125 -0.00201775
0.375 -0.0021786
0.4375 -0.00246155
0.5625 -0.00254402
0.625 -0.00218765
0.6875 -0.00198126
0.8125 -0.00136058
0.875 -0.000981573
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3
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1 0.000326482344 0.000824339124 7.000000000000 0.000299216595 0.000293444287 0.000358762725 0.000249088287 2 2.359919225313 3
2 0.000124046347 0.000288776031 7.000000000000 0.000130335713 0.000122347720 0.000122506124 0.000082625566 2 3.853731957467 4
3 0.000093329104 0.000224048277 12.000000000000 0.000095893336 0.000105278356 0.000108406983 0.000056956874 2 4.518901276859 5
4 0.000131713865 0.000274961105 7.000000000000 0.000121595653 0.000122328872 0.000156710543 0.000075580006 3 3.853731957467 7
5 0.000099011391 0.000228221637 0.000000000000 0.000094955292 0.000101798507 0.000109090810 0.000035393105 3 4.518901276859 11
0.00 5.45 5.45
5.45 0.00 5.45
5.45 5.45 0.00
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
0.00000000 0.00000000 0.00000000 Si,Ge
0.12500000 0.12500000 0.12500000 Si,Ge
0.00 5.45 5.45
5.45 0.00 5.45
5.45 5.45 0.00
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
0.00000000 0.00000000 0.00000000 Si,Ge
0.50000000 0.00000000 0.00000000 Si,Ge
0.00000000 0.50000000 0.00000000 Si,Ge
0.00000000 0.00000000 0.50000000 Si,Ge
0.12500000 0.12500000 0.12500000 Si,Ge
0.12500000 0.12500000 0.62500000 Si,Ge
0.12500000 0.62500000 0.12500000 Si,Ge
0.62500000 0.12500000 0.12500000 Si,Ge
0.12500000 0.62500000 0.62500000 Si,Ge
0.62500000 0.12500000 0.62500000 Si,Ge
0.62500000 0.62500000 0.12500000 Si,Ge
0.62500000 0.62500000 0.62500000 Si,Ge
0.00000000 0.50000000 0.50000000 Si,Ge
0.50000000 0.00000000 0.50000000 Si,Ge
0.50000000 0.50000000 0.00000000 Si,Ge
0.50000000 0.50000000 0.50000000 Si,Ge
This diff is collapsed.
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
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
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