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a/example-data/errorbars/recommended_POTCAR.dat b/errorbars/recommended_POTCAR.dat similarity index 100% rename from example-data/errorbars/recommended_POTCAR.dat rename to errorbars/recommended_POTCAR.dat diff --git a/example-data/sige1/config.pyc b/example-data/sige1/config.pyc deleted file mode 100755 index 6ee07ce5928986d4f2179946120c651b915f77f1..0000000000000000000000000000000000000000 Binary files a/example-data/sige1/config.pyc and /dev/null differ diff --git a/example-data/sige1/config.py~ b/example-data/sige1/config.py~ deleted file mode 100755 index 00664c3cd2b1d4673ca63054642e4434470663ec..0000000000000000000000000000000000000000 --- a/example-data/sige1/config.py~ +++ /dev/null @@ -1,29 +0,0 @@ -# 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 - diff --git a/example-data/sige1/tmp/1484904810.52/str.out b/example-data/sige1/tmp/1484904810.52/str.out deleted file mode 100644 index 66f5cfe227ce1309de90d8928cda5312e6d2e9a0..0000000000000000000000000000000000000000 --- a/example-data/sige1/tmp/1484904810.52/str.out +++ /dev/null @@ -1,22 +0,0 @@ -0.000000000000 5.487750000000 5.487750000000 -5.487750000000 0.000000000000 5.487750000000 -5.487750000000 5.487750000000 0.000000000000 -1.000000000000 0.000000000000 0.000000000000 -0.000000000000 1.000000000000 0.000000000000 -0.000000000000 0.000000000000 1.000000000000 -0.000000000000 0.000000000000 0.000000000000 Si -0.500000000000 0.000000000000 0.000000000000 Si -0.000000000000 0.500000000000 0.000000000000 Si -0.000000000000 0.000000000000 0.500000000000 Ge -0.125000000000 0.125000000000 0.125000000000 Si -0.125000000000 0.125000000000 0.625000000000 Si -0.125000000000 0.625000000000 0.125000000000 Ge -0.625000000000 0.125000000000 0.125000000000 Ge -0.125000000000 0.625000000000 0.625000000000 Si -0.625000000000 0.125000000000 0.625000000000 Ge -0.625000000000 0.625000000000 0.125000000000 Si -0.625000000000 0.625000000000 0.625000000000 Si -0.000000000000 0.500000000000 0.500000000000 Si -0.500000000000 0.000000000000 0.500000000000 Si -0.500000000000 0.500000000000 0.000000000000 Si -0.500000000000 0.500000000000 0.500000000000 Si diff --git a/example-data/sige1/tmp/cell/str1484731059.24.xml b/example-data/sige1/tmp/cell/str1484731059.24.xml deleted file mode 100755 index 33e6e75d0805a6b867d8c0b98ec51b97683977ea..0000000000000000000000000000000000000000 --- a/example-data/sige1/tmp/cell/str1484731059.24.xml +++ /dev/null @@ -1,29 +0,0 @@ -<input> - <structure> - <crystal> - <basevect>0.000000000000 10.316727673349 10.316727673349</basevect> - <basevect>10.316727673349 0.000000000000 10.316727673349</basevect> - <basevect>10.316727673349 10.316727673349 0.000000000000</basevect> - </crystal> - <species speciesfile="Ge.xml"> - <atom coord="0.125000000000 0.125000000000 0.125000000000"></atom> - <atom coord="0.625000000000 0.625000000000 0.625000000000"></atom> - </species> - <species speciesfile="Si.xml"> - <atom coord="0.000000000000 0.000000000000 0.000000000000"></atom> - <atom coord="0.500000000000 0.000000000000 0.000000000000"></atom> - <atom coord="0.000000000000 0.500000000000 0.000000000000"></atom> - <atom coord="0.000000000000 0.000000000000 0.500000000000"></atom> - <atom coord="0.125000000000 0.125000000000 0.625000000000"></atom> - <atom coord="0.125000000000 0.625000000000 0.125000000000"></atom> - <atom coord="0.625000000000 0.125000000000 0.125000000000"></atom> - <atom coord="0.125000000000 0.625000000000 0.625000000000"></atom> - <atom coord="0.625000000000 0.125000000000 0.625000000000"></atom> - <atom coord="0.625000000000 0.625000000000 0.125000000000"></atom> - <atom coord="0.000000000000 0.500000000000 0.500000000000"></atom> - <atom coord="0.500000000000 0.000000000000 0.500000000000"></atom> - <atom coord="0.500000000000 0.500000000000 0.000000000000"></atom> - <atom coord="0.500000000000 0.500000000000 0.500000000000"></atom> - </species> - </structure> -</input> diff --git a/example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter b/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter similarity index 100% rename from example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter rename to face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fd-3m.json.filter diff --git a/example-data/face-of-crystals/R10ncY1AZG6X9y-Nj8F0_DiN8NeLD_Fm-3m.json.filter 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