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Examples: add realistic active learning examples
1 parent 7a2111a commit f9ae382

8 files changed

Lines changed: 369 additions & 82 deletions

‎Examples/sscha_and_aiida/Si-dynamical-matrix1‎

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Dynamical matrix file
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File generated with the CellConstructor by Lorenzo Monacelli
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1 2 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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Basis vectors
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2.7154799999999999 2.7154799999999999 0.0000000000000000
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2.7154799999999999 0.0000000000000000 2.7154799999999999
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0.0000000000000000 2.7154799999999999 2.7154799999999999
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1 'Si ' 25597.9124185021937592
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1 1 -0.0000000000000004 0.0000000000000004 0.0000000000000004
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2 1 1.3577400000000002 1.3577400000000006 1.3577400000000004
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000000 0.000000000000 0.000000000000 )
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1 1
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0.2590944141379855 0.0000000000000000 0.0000000000000001 0.0000000000000000 -0.0000000000000000 0.0000000000000000
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0.0000000000000001 0.0000000000000000 0.2590944141379854 0.0000000000000000 -0.0000000000000002 0.0000000000000000
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-0.0000000000000000 0.0000000000000000 -0.0000000000000002 0.0000000000000000 0.2590944141379854 0.0000000000000000
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1 2
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-0.2590944141379856 0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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-0.0000000000000001 0.0000000000000000 -0.2590944141379856 0.0000000000000000 0.0000000000000002 0.0000000000000000
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0.0000000000000001 0.0000000000000000 0.0000000000000002 0.0000000000000000 -0.2590944141379856 0.0000000000000000
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-0.2590944141379856 0.0000000000000000 -0.0000000000000001 0.0000000000000000 0.0000000000000001 0.0000000000000000
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-0.0000000000000000 0.0000000000000000 -0.2590944141379856 0.0000000000000000 0.0000000000000002 0.0000000000000000
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0.0000000000000001 0.0000000000000000 0.0000000000000002 0.0000000000000000 -0.2590944141379855 0.0000000000000000
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2 2
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0.2590944141379858 0.0000000000000000 0.0000000000000001 0.0000000000000000 -0.0000000000000001 0.0000000000000000
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0.0000000000000001 0.0000000000000000 0.2590944141379858 0.0000000000000000 -0.0000000000000001 0.0000000000000000
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-0.0000000000000001 0.0000000000000000 -0.0000000000000001 0.0000000000000000 0.2590944141379858 0.0000000000000000
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Diagonalizing the dynamical matrix
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q = ( 0.000000000000 0.000000000000 0.000000000000 )
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***************************************************************************
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freq ( 1) = -0.00000009 [THz] = -0.00000305 [cm-1]
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( 0.699099 0.000000 -0.097697 0.000000 0.041428 0.000000 )
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( 0.699099 0.000000 -0.097697 0.000000 0.041428 0.000000 )
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freq ( 2) = 0.00000020 [THz] = 0.00000677 [cm-1]
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( 0.002505 0.000000 0.291167 0.000000 0.644372 0.000000 )
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( 0.002505 0.000000 0.291167 0.000000 0.644372 0.000000 )
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freq ( 3) = 0.00000026 [THz] = 0.00000855 [cm-1]
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( -0.106088 0.000000 -0.636928 0.000000 0.288216 0.000000 )
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( -0.106088 0.000000 -0.636928 0.000000 0.288216 0.000000 )
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freq ( 4) = 14.80188490 [THz] = 493.73766382 [cm-1]
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( -0.042416 0.000000 -0.451763 0.000000 -0.542320 0.000000 )
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( 0.042416 0.000000 0.451763 0.000000 0.542320 0.000000 )
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freq ( 5) = 14.80188490 [THz] = 493.73766382 [cm-1]
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( -0.515182 0.000000 0.391193 0.000000 -0.285579 0.000000 )
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( 0.515182 0.000000 -0.391193 0.000000 0.285579 0.000000 )
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freq ( 6) = 14.80188490 [THz] = 493.73766382 [cm-1]
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( -0.482481 0.000000 -0.377992 0.000000 0.352610 0.000000 )
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( 0.482481 0.000000 0.377992 0.000000 -0.352610 0.000000 )
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***************************************************************************

‎Examples/sscha_and_aiida/Si-dynamical-matrix2‎

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Original file line numberDiff line numberDiff line change
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Dynamical matrix file
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File generated with the CellConstructor by Lorenzo Monacelli
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1 2 0 1.8897259890000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000
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Basis vectors
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2.7154799999999999 2.7154799999999999 0.0000000000000000
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2.7154799999999999 0.0000000000000000 2.7154799999999999
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0.0000000000000000 2.7154799999999999 2.7154799999999999
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1 'Si ' 25597.9124185021937592
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1 1 -0.0000000000000004 0.0000000000000004 0.0000000000000004
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2 1 1.3577400000000002 1.3577400000000006 1.3577400000000004
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Dynamical Matrix in cartesian axes
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q = ( -0.184129509332 0.000000000000 0.000000000000 )
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1 1
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0.3548752551952572 0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.0000000000000000 -0.0000000000000000
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0.0000000000000000 -0.0000000000000000 0.2477607075541515 0.0000000000000000 0.0000000000000001 -0.0000000000000000
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0.0000000000000000 -0.0000000000000000 0.2477607075541515 0.0000000000000000 -0.0000000000000001 -0.0000000000000000
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-0.0000000000000000 0.0000000000000000 -0.0000000000000001 0.0000000000000000 0.2477607075541518 0.0000000000000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000000 0.000000000000 -0.184129509332 )
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1 1
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0.2477607075541515 0.0000000000000000 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.2477607075541516 -0.0000000000000000 0.0000000000000001 -0.0000000000000000
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-0.0000000000000000 -0.0000000000000000 0.0000000000000001 0.0000000000000000 0.3548752551952568 0.0000000000000000
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1 2
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-0.0000000000000000 -0.0000000000000000 -0.2008555582082013 -0.0000000087796755 0.0000000000000000 0.0000000000000000
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0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000001 -0.0000000000000000
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0.0000000000000001 -0.0000000000000000 0.2477607075541518 0.0000000000000000 0.0000000000000000 -0.0000000000000000
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-0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.3548752551952572 0.0000000000000000
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Dynamical Matrix in cartesian axes
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q = ( 0.000000000000 -0.184129509332 0.000000000000 )
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1 1
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0.2477607075541516 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 -0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.3548752551952573 -0.0000000000000000 0.0000000000000001 0.0000000000000000
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0.0000000000000000 0.0000000000000000 0.0000000000000001 -0.0000000000000000 0.2477607075541516 -0.0000000000000000
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1 2
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0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 -0.2008555582082014 -0.0000000087796755
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-0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000
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-0.2008555582082015 -0.0000000087796755 0.0000000000000001 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000
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2 1
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0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 -0.2008555582082015 0.0000000087796755
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0.0000000000000000 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000001 0.0000000000000000
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-0.2008555582082014 0.0000000087796755 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000
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2 2
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0.2477607075541516 0.0000000000000000 -0.0000000000000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000
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-0.0000000000000000 -0.0000000000000000 0.3548752551952571 -0.0000000000000000 0.0000000000000000 -0.0000000000000000
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-0.0000000000000000 -0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2477607075541518 0.0000000000000000
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Diagonalizing the dynamical matrix
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q = ( -0.184129509332 0.000000000000 0.000000000000 )
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***************************************************************************
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freq ( 1) = 4.45331342 [THz] = 148.54652494 [cm-1]
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( -0.000000 0.000000 0.703431 0.000000 0.072005 0.000000 )
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( 0.000000 -0.000000 0.072005 -0.000000 0.703431 -0.000000 )
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freq ( 2) = 4.45331342 [THz] = 148.54652494 [cm-1]
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( 0.000000 -0.000000 -0.072005 -0.000000 0.703431 0.000000 )
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( -0.000000 0.000000 0.703431 -0.000000 -0.072005 0.000000 )
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freq ( 3) = 12.24928837 [THz] = 408.59222083 [cm-1]
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( -0.145074 0.000000 0.000000 -0.000000 -0.000000 0.000000 )
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( -0.989421 0.000000 0.000000 -0.000000 -0.000000 0.000000 )
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freq ( 4) = 12.24928837 [THz] = 408.59222083 [cm-1]
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( 0.989421 0.000000 -0.000000 -0.000000 -0.000000 0.000000 )
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( -0.145074 0.000000 -0.000000 -0.000000 0.000000 0.000000 )
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freq ( 5) = 13.77242792 [THz] = 459.39867995 [cm-1]
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( 0.000000 -0.000000 0.411585 -0.000000 -0.574977 0.000000 )
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( 0.000000 -0.000000 0.574977 -0.000000 -0.411585 0.000000 )
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freq ( 6) = 13.77242792 [THz] = 459.39867995 [cm-1]
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( 0.000000 -0.000000 0.574977 -0.000000 0.411585 -0.000000 )
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( 0.000000 0.000000 -0.411585 0.000000 -0.574977 0.000000 )
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***************************************************************************

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