diff --git a/tests/scripts/vdosregularise.log b/tests/scripts/vdosregularise.log index f94762fd..cbd119c3 100644 --- a/tests/scripts/vdosregularise.log +++ b/tests/scripts/vdosregularise.log @@ -3,16 +3,16 @@ Validating VDOS regularisation of stdlib::AcrylicGlass_C5O2H8.ncmat / H: density: [0.0320526, 0.0523842, 0.0589341, .., 0.000122171, 0.000102832, 8.71184e-05] Validating VDOS regularisation of stdlib::AcrylicGlass_C5O2H8.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::AcrylicGlass_C5O2H8.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::AgBr_sg225_SilverBromide.ncmat / Br: egrid [meV]: 1.09996 .. 18.007678484848 (2030 points) - density: [0.0217383, 0.02198847419252, 0.02223864838505, .., 0.00029811660463, 0.00025786348455, 0] + density: [0.0217383, 0.02198847419252, 0.02223864838505, .., 0.000298116604626, 0.000257863484549, 0] Validating VDOS regularisation of stdlib::AgBr_sg225_SilverBromide.ncmat / Ag: egrid [meV]: 1.09996 .. 18.007678484848 (2030 points) - density: [0.0459825, 0.04653758154172, 0.04709266308344, .., 0.00010827637964, 9.395385087e-05, 0] + density: [0.0459825, 0.04653758154172, 0.04709266308344, .., 0.000108276379642, 9.39538508702e-05, 0] Validating VDOS regularisation of stdlib::Ag_sg225.ncmat / Ag: egrid [meV]: 0.52039106190946 .. 20.295251414469 (229 points) density: [0.00274907, 0.0048563, 0.00372493, .., 0.00070276, 0.000516426, 0] @@ -24,49 +24,49 @@ Validating VDOS regularisation of stdlib::Al2O3_sg167_Corundum.ncmat / Al: density: [0.0355487, 0.0412635, 0.0455539, .., 0.00604681, 0.00412848, 0] Validating VDOS regularisation of stdlib::Al4C3_sg166_AluminiumCarbide.ncmat / C: egrid [meV]: 18.7494 .. 109.5139542192 (4992 points) - density: [0.037681, 0.03792932337473, 0.03817764674946, .., 0.0030725918456, 0.003005829599, 0] + density: [0.037681, 0.03792932337473, 0.03817764674946, .., 0.0030725918456, 0.00300582959903, 0] Validating VDOS regularisation of stdlib::Al4C3_sg166_AluminiumCarbide.ncmat / Al: egrid [meV]: 16.4994 .. 109.50543994975 (8975 points) - density: [0.165105, 0.1657828405848, 0.1664606811696, .., 0.0014693974404, 0.0014512940072, 0] + density: [0.165105, 0.1657828405848, 0.1664606811696, .., 0.00146939744038, 0.00145129400719, 0] Validating VDOS regularisation of stdlib::AlN_sg186_AluminumNitride.ncmat / N: egrid [meV]: 23.2492 .. 106.51260390456 (4954 points) - density: [0.0282539, 0.02843059622907, 0.02860729245815, .., 0.00097723424586, 0.00087546491527, 0] + density: [0.0282539, 0.02843059622907, 0.02860729245815, .., 0.000977234245863, 0.000875464915272, 0] Validating VDOS regularisation of stdlib::AlN_sg186_AluminumNitride.ncmat / Al: egrid [meV]: 23.2492 .. 106.51260390456 (4954 points) - density: [0.188993, 0.1902193990132, 0.1914457980264, .., 0.0012339811933, 0.0011056881961, 0] + density: [0.188993, 0.1902193990132, 0.1914457980264, .., 0.00123398119325, 0.00110568819612, 0] Validating VDOS regularisation of stdlib::Al_sg225.ncmat / Al: egrid [meV]: 4.85015 .. 39.828953120464 (4970 points) - density: [0.013232, 0.01328093683772, 0.01332987367544, .., 0.00077623419314, 3.0334864404e-05, 0] + density: [0.013232, 0.01328093683772, 0.01332987367544, .., 0.000776234193135, 3.03348644043e-05, 0] Validating VDOS regularisation of stdlib::Au_sg225.ncmat / Au: egrid [meV]: 3.1017507465 .. 19.2308546283 (79 points) density: [0.0744879, 0.0837989, 0.0949721, .., 0.217877, 0.0502793, 0] Validating VDOS regularisation of stdlib::BaF2_sg225_BariumFluoride.ncmat / F: egrid [meV]: 5.24982 .. 43.005792906977 (4949 points) - density: [0.0108218, 0.01084491222505, 0.01086802445009, .., 0.00025150061841, 0.00022768770102, 0] + density: [0.0108218, 0.01084491222505, 0.01086802445009, .., 0.000251500618408, 0.000227687701024, 0] Validating VDOS regularisation of stdlib::BaF2_sg225_BariumFluoride.ncmat / Ba: egrid [meV]: 5.24982 .. 43.005792906977 (4949 points) - density: [0.0953472, 0.09563908798953, 0.09593097597906, .., 6.4035140066e-05, 5.8007708634e-05, 0] + density: [0.0953472, 0.09563908798953, 0.09593097597906, .., 6.40351400656e-05, 5.80077086341e-05, 0] Validating VDOS regularisation of stdlib::BaO_sg225_BariumOxide.ncmat / O: egrid [meV]: 5.24982 .. 48.019186904762 (2054 points) - density: [0.0110796, 0.01117969989296, 0.01127979978591, .., 4.1836544944e-05, 2.8175976219e-05, 0] + density: [0.0110796, 0.01117969989296, 0.01127979978591, .., 4.18365449436e-05, 2.81759762186e-05, 0] Validating VDOS regularisation of stdlib::BaO_sg225_BariumOxide.ncmat / Ba: egrid [meV]: 5.24982 .. 48.019186904762 (2054 points) - density: [0.105139, 0.106745498282, 0.1083519965641, .., 9.352749081e-09, 5.9446685588e-09, 0] + density: [0.105139, 0.106745498282, 0.1083519965641, .., 9.35274908095e-09, 5.94466855881e-09, 0] Validating VDOS regularisation of stdlib::Ba_sg229.ncmat / Ba: egrid [meV]: 2.4132861508069 .. 9.1978075936414 (150 points) density: [0.531495, 0.55588, 0.570281, .., 0.0131813, 0.00148669, 0] Validating VDOS regularisation of stdlib::Be3N2_sg206_BerylliumNitride.ncmat / Be: egrid [meV]: 31.4989 .. 133.51495807717 (4953 points) - density: [0.0700741, 0.07071932816887, 0.07136455633774, .., 0.0021404347896, 0.0019579256431, 0] + density: [0.0700741, 0.07071932816887, 0.07136455633774, .., 0.00214043478956, 0.00195792564305, 0] Validating VDOS regularisation of stdlib::Be3N2_sg206_BerylliumNitride.ncmat / N: egrid [meV]: 31.4989 .. 133.51495807717 (4953 points) - density: [0.0898085, 0.09064887361626, 0.09148924723252, .., 0.0014818303277, 0.0013558029904, 0] + density: [0.0898085, 0.09064887361626, 0.09148924723252, .., 0.00148183032775, 0.00135580299044, 0] Validating VDOS regularisation of stdlib::BeF2_sg152_Beryllium_Fluoride.ncmat / Be: egrid [meV]: 2.09993 .. 124.375854 (2039 points) - density: [0.00397365, 0.004172285480245, 0.00437092096049, .., 1.1400311318e-11, 2.7296146286e-14, 0] + density: [0.00397365, 0.004172285480245, 0.00437092096049, .., 1.14003113175e-11, 2.72961462864e-14, 0] Validating VDOS regularisation of stdlib::BeF2_sg152_Beryllium_Fluoride.ncmat / F: egrid [meV]: 2.09993 .. 124.375854 (2039 points) - density: [0.0180403, 0.01903129883236, 0.02002229766473, .., 4.2627013177e-12, 1.0206328185e-14, 0] + density: [0.0180403, 0.01903129883236, 0.02002229766473, .., 4.26270131771e-12, 1.02063281854e-14, 0] Validating VDOS regularisation of stdlib::BeO_sg186.ncmat / Be: egrid [meV]: 1 .. 149 (149 points) density: [4.44392e-05, 0.000101759, 0.000209314, .., 0.00636243, 0.00257612, 8.77064e-05] @@ -96,79 +96,79 @@ Validating VDOS regularisation of stdlib::CaCO3_sg62_Aragonite.ncmat / Ca: density: [0.0104042, 0.0199242, 0.0287771, .., 4.3419e-08, 9.70033e-09, 0] Validating VDOS regularisation of stdlib::CaF2_sg225_CalciumFlouride.ncmat / F: egrid [meV]: 15.5995 .. 58.181682988248 (4879 points) - density: [0.125053, 0.1253933785708, 0.1257337571416, .., 8.8138488501e-07, 1.454230603e-08, 0] + density: [0.125053, 0.1253933785708, 0.1257337571416, .., 8.81384885011e-07, 1.45423060295e-08, 0] Validating VDOS regularisation of stdlib::CaF2_sg225_CalciumFlouride.ncmat / Ca: egrid [meV]: 15.5995 .. 58.181682988248 (4879 points) - density: [0.299919, 0.3010620294903, 0.3022050589807, .., 1.1139406239e-06, 1.8379332035e-08, 0] + density: [0.299919, 0.3010620294903, 0.3022050589807, .., 1.11394062395e-06, 1.83793320347e-08, 0] Validating VDOS regularisation of stdlib::CaH2_sg62_CalciumHydride.ncmat / H: egrid [meV]: 9.74967 .. 150.8130772028 (2070 points) - density: [0.00486681, 0.004949129031177, 0.005031448062355, .., 0.0013568994094, 0.0010881732407, 0] + density: [0.00486681, 0.004949129031177, 0.005031448062355, .., 0.001356899409, 0.001088173241, 0] Validating VDOS regularisation of stdlib::CaH2_sg62_CalciumHydride.ncmat / Ca: egrid [meV]: 8.99969 .. 150.81511757812 (2018 points) - density: [0.0894021, 0.09163736883935, 0.09387263767869, .., 2.021669539e-05, 1.6179253998e-05, 0] + density: [0.0894021, 0.09163736883935, 0.09387263767869, .., 2.02166953899e-05, 1.61792539981e-05, 0] Validating VDOS regularisation of stdlib::CaO2H2_sg164_CalciumHydroxide.ncmat / H: egrid [meV]: 4.99983 .. 461.02206056604 (9669 points) - density: [0.0884415, 0.08882058989367, 0.08919967978733, .., 0.010588979376, 0.0098570057391, 0] + density: [0.0884415, 0.08882058989367, 0.08919967978733, .., 0.01058897938, 0.009857005739, 0] Validating VDOS regularisation of stdlib::CaO2H2_sg164_CalciumHydroxide.ncmat / O: egrid [meV]: 4.99983 .. 461.02206056604 (9669 points) - density: [0.0424719, 0.04343490540547, 0.04439791081094, .., 0.00027379142917, 0.00025487797226, 0] + density: [0.0424719, 0.04343490540547, 0.04439791081094, .., 0.000273791429174, 0.000254877972256, 0] Validating VDOS regularisation of stdlib::CaO2H2_sg164_CalciumHydroxide.ncmat / Ca: egrid [meV]: 4.99983 .. 461.02206056604 (9669 points) - density: [0.123381, 0.1260053886687, 0.1286297773374, .., 1.1686470952e-07, 1.0895942085e-07, 0] + density: [0.123381, 0.1260053886687, 0.1286297773374, .., 1.16864709516e-07, 1.08959420845e-07, 0] Validating VDOS regularisation of stdlib::CaO_sg225_CalciumOxide.ncmat / O: egrid [meV]: 16.9994 .. 61.019585421995 (2026 points) density: [0.0183823, 0.01842099995343, 0.01845969990687, .., 0.00087614788439, 0.00072065668018, 0] Validating VDOS regularisation of stdlib::CaO_sg225_CalciumOxide.ncmat / Ca: egrid [meV]: 14.9995 .. 61.005311647429 (5847 points) - density: [0.101099, 0.1014837906941, 0.1018685813882, .., 0.00042935704984, 0.00039858007449, 0] + density: [0.101099, 0.1014837906941, 0.1018685813882, .., 0.000429357049839, 0.000398580074488, 0] Validating VDOS regularisation of stdlib::CaSiO3_sg2_Wollastonite.ncmat / O: egrid [meV]: 23.2237051585 .. 46.447410317 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::CaSiO3_sg2_Wollastonite.ncmat / Si: egrid [meV]: 23.2237051585 .. 46.447410317 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::CaSiO3_sg2_Wollastonite.ncmat / Ca: egrid [meV]: 23.2237051585 .. 46.447410317 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Ca_sg225.ncmat / Ca: egrid [meV]: 7.29118 .. 19.382386833333 (200 points) density: [0.10001, 0.101938, 0.103866, .., 0.122183, 0.0204241, 0] Validating VDOS regularisation of stdlib::Ca_sg229_Calcium-gamma.ncmat / Ca: egrid [meV]: 7.7859130379954 .. 15.571826075991 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::CeO2_sg225_CeriumOxide.ncmat / O: egrid [meV]: 11.9996 .. 73.502948277635 (9970 points) - density: [0.0298013, 0.02983131915037, 0.02986133830074, .., 0.0036545397755, 0.0035053586157, 0] + density: [0.0298013, 0.02983131915037, 0.02986133830074, .., 0.00365453977555, 0.0035053586157, 0] Validating VDOS regularisation of stdlib::CeO2_sg225_CeriumOxide.ncmat / Ce: egrid [meV]: 11.4996 .. 73.526854219949 (2110 points) - density: [0.116669, 0.1178983518204, 0.1191277036408, .., 0.00014636806458, 0.00012269349792, 0] + density: [0.116669, 0.1178983518204, 0.1191277036408, .., 0.000146368064575, 0.000122693497924, 0] Validating VDOS regularisation of stdlib::Cr_sg229.ncmat / Cr: egrid [meV]: 10.339169155 .. 39.914001854186 (124 points) density: [0.02759, 0.0291941, 0.0307981, .., 0.187035, 0.0619171, 0] Validating VDOS regularisation of stdlib::Cu2O_sg224_Cuprite.ncmat / O: egrid [meV]: 2.09993 .. 88.239915714286 (2011 points) - density: [0.0350734, 0.03665624212177, 0.03823908424354, .., 6.1282545738e-12, 5.7145611649e-15, 0] + density: [0.0350734, 0.03665624212177, 0.03823908424354, .., 6.12825457383e-12, 5.71456116486e-15, 0] Validating VDOS regularisation of stdlib::Cu2O_sg224_Cuprite.ncmat / Cu: egrid [meV]: 2.09993 .. 88.239915714286 (2011 points) - density: [0.0731485, 0.07553517031974, 0.07792184063949, .., 6.7827074006e-13, 6.3248345571e-16, 0] + density: [0.0731485, 0.07553517031974, 0.07792184063949, .., 6.78270740059e-13, 6.3248345571e-16, 0] Validating VDOS regularisation of stdlib::Cu_sg225.ncmat / Cu: egrid [meV]: 5.8437397630826 .. 30.314400020991 (202 points) density: [0.0381641, 0.0400517, 0.0419393, .., 0.0439823, 0.0013455, 0] Validating VDOS regularisation of stdlib::Dy2O3_sg206_DysprosiumOxide.ncmat / O: egrid [meV]: 6.49978 .. 77.030726051282 (2117 points) - density: [0.00937625, 0.009596886647407, 0.009817523294814, .., 9.8806051952e-05, 5.098142946e-05, 0] + density: [0.00937625, 0.009596886647407, 0.009817523294814, .., 9.88060519519e-05, 5.09814294599e-05, 0] Validating VDOS regularisation of stdlib::Dy2O3_sg206_DysprosiumOxide.ncmat / Dy: egrid [meV]: 5.99979 .. 77.031786551724 (2061 points) - density: [0.0753531, 0.07518672091228, 0.07502034182457, .., 4.1020232777e-06, 2.0899135563e-06, 0] + density: [0.0753531, 0.07518672091228, 0.07502034182457, .., 4.10202327775e-06, 2.08991355631e-06, 0] Validating VDOS regularisation of stdlib::Epoxy_Araldite506_C18H20O3.ncmat / H: egrid [meV]: 3.60721 .. 434.668805 (240 points) density: [0.043309, 0.0779235, 0.112894, .., 6.5484e-07, 1.55005e-07, 0] Validating VDOS regularisation of stdlib::Epoxy_Araldite506_C18H20O3.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Epoxy_Araldite506_C18H20O3.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Fe_sg225_Iron-gamma.ncmat / Fe: egrid [meV]: 10.3457 .. 30.933643 (200 points) density: [0.0649167, 0.0664705, 0.0680242, .., 0.0134555, 0.00282871, 0] @@ -177,175 +177,175 @@ Validating VDOS regularisation of stdlib::Fe_sg229_Iron-alpha.ncmat / Fe: density: [0.0506018, 0.0518623, 0.0531229, .., 0.0950716, 0.0661943, 0] Validating VDOS regularisation of stdlib::GaN_sg186_GalliumNitride.ncmat / N: egrid [meV]: 5.49981 .. 91.038521590909 (2054 points) - density: [0.00305797, 0.003108083307756, 0.003158196615513, .., 0.00011517962582, 6.4046751914e-05, 0] + density: [0.00305797, 0.003108083307756, 0.003158196615513, .., 0.000115179625817, 6.40467519143e-05, 0] Validating VDOS regularisation of stdlib::GaN_sg186_GalliumNitride.ncmat / Ga: egrid [meV]: 5.49981 .. 91.038521590909 (2054 points) - density: [0.0204665, 0.02081504148878, 0.02116358297755, .., 6.2949760978e-06, 3.5888541456e-06, 0] + density: [0.0204665, 0.02081504148878, 0.02116358297755, .., 6.2949760978e-06, 3.58885414563e-06, 0] Validating VDOS regularisation of stdlib::GaSe_sg194_GalliumSelenide.ncmat / Ga: egrid [meV]: 2.24992 .. 39.016905365854 (2011 points) - density: [0.0712484, 0.07184776931818, 0.07244713863636, .., 0.00024151645248, 0.00016804808916, 0] + density: [0.0712484, 0.07184776931818, 0.07244713863636, .., 0.000241516452476, 0.000168048089156, 0] Validating VDOS regularisation of stdlib::GaSe_sg194_GalliumSelenide.ncmat / Se: egrid [meV]: 2.24992 .. 39.016905365854 (2011 points) - density: [0.0689547, 0.06952893523111, 0.07010317046222, .., 3.7376212226e-05, 2.6030356057e-05, 0] + density: [0.0689547, 0.06952893523111, 0.07010317046222, .., 3.73762122258e-05, 2.60303560566e-05, 0] Validating VDOS regularisation of stdlib::Ge3Bi4O12_sg220_BismuthGermanate.ncmat / O: egrid [meV]: 1.99993 .. 100.04527878049 (2011 points) - density: [0.0161587, 0.01762864971951, 0.01909859943902, .., 0.00045226864601, 0.0002240668301, 0] + density: [0.0161587, 0.01762864971951, 0.01909859943902, .., 0.00045226864601, 0.000224066830097, 0] Validating VDOS regularisation of stdlib::Ge3Bi4O12_sg220_BismuthGermanate.ncmat / Ge: egrid [meV]: 1.99993 .. 100.04527878049 (2011 points) - density: [0.0211617, 0.02252866445875, 0.0238956289175, .., 1.0347184485e-05, 5.1554434417e-06, 0] + density: [0.0211617, 0.02252866445875, 0.0238956289175, .., 1.03471844852e-05, 5.15544344166e-06, 0] Validating VDOS regularisation of stdlib::Ge3Bi4O12_sg220_BismuthGermanate.ncmat / Bi: egrid [meV]: 1.49995 .. 100.00324539474 (9983 points) - density: [0.0396859, 0.04071443688037, 0.04174297376073, .., 1.2340802938e-06, 1.0331072762e-06, 0] + density: [0.0396859, 0.04071443688037, 0.04174297376073, .., 1.23408029383e-06, 1.03310727623e-06, 0] Validating VDOS regularisation of stdlib::Ge_sg227.ncmat / Ge: egrid [meV]: 3.7709431308882 .. 37.789664141454 (425 points) density: [0.00642161, 0.00671832, 0.00701502, .., 0.0129234, 0.00248401, 0] Validating VDOS regularisation of stdlib::HfO2_sg14_HafniumOxide.ncmat / O: egrid [meV]: 6.74977 .. 105.75301408824 (9975 points) - density: [0.0242088, 0.02434286612542, 0.02447693225084, .., 2.5014570524e-05, 2.1019608046e-05, 0] + density: [0.0242088, 0.02434286612542, 0.02447693225084, .., 2.50145705239e-05, 2.10196080461e-05, 0] Validating VDOS regularisation of stdlib::HfO2_sg14_HafniumOxide.ncmat / Hf: egrid [meV]: 6.74977 .. 105.75301408824 (9975 points) - density: [0.0898221, 0.09038620240734, 0.09095030481469, .., 9.3643518466e-07, 7.8712217755e-07, 0] + density: [0.0898221, 0.09038620240734, 0.09095030481469, .., 9.36435184656e-07, 7.87122177555e-07, 0] Validating VDOS regularisation of stdlib::Ho2O3_sg206_HolmiumOxide.ncmat / O: egrid [meV]: 6.49978 .. 77.030726051282 (2117 points) - density: [0.00926086, 0.00956547597341, 0.009870091946819, .., 0.0026730472064, 0.0020559639269, 0] + density: [0.00926086, 0.00956547597341, 0.009870091946819, .., 0.00267304720639, 0.00205596392692, 0] Validating VDOS regularisation of stdlib::Ho2O3_sg206_HolmiumOxide.ncmat / Ho: egrid [meV]: 6.49978 .. 77.030726051282 (2117 points) - density: [0.0672478, 0.06966501312233, 0.07208222624466, .., 9.6682009205e-05, 7.4811437781e-05, 0] + density: [0.0672478, 0.06966501312233, 0.07208222624466, .., 9.66820092048e-05, 7.48114377806e-05, 0] Validating VDOS regularisation of stdlib::KBr_sg225_PotassiumBromide.ncmat / K: egrid [meV]: 2.24992 .. 18.007226853147 (2004 points) - density: [0.0203969, 0.02053110035846, 0.02066530071692, .., 0.0085822303772, 0.0077397138806, 0] + density: [0.0203969, 0.02053110035846, 0.02066530071692, .., 0.0085822303772, 0.00773971388064, 0] Validating VDOS regularisation of stdlib::KBr_sg225_PotassiumBromide.ncmat / Br: egrid [meV]: 2.24992 .. 18.007226853147 (2004 points) - density: [0.0602193, 0.0606350737692, 0.06105084753841, .., 0.00036497616724, 0.00031728648417, 0] + density: [0.0602193, 0.0606350737692, 0.06105084753841, .., 0.000364976167241, 0.000317286484166, 0] Validating VDOS regularisation of stdlib::KF_sg225_PotassiumFlouride.ncmat / F: egrid [meV]: 7.24975 .. 33.011361637931 (2062 points) - density: [0.0237721, 0.02386192486768, 0.02395174973536, .., 0.0033347599557, 0.0027535238119, 0] + density: [0.0237721, 0.02386192486768, 0.02395174973536, .., 0.00333475995566, 0.00275352381188, 0] Validating VDOS regularisation of stdlib::KF_sg225_PotassiumFlouride.ncmat / K: egrid [meV]: 7.24975 .. 33.011361637931 (2062 points) - density: [0.130628, 0.1312082491452, 0.1317884982905, .., 0.0018474770315, 0.0015334329941, 0] + density: [0.130628, 0.1312082491452, 0.1317884982905, .., 0.00184747703146, 0.00153343299408, 0] Validating VDOS regularisation of stdlib::KOH_sg4_PotassiumHydroxide.ncmat / H: egrid [meV]: 2.9999 .. 413.01325945946 (10115 points) - density: [0.0036452, 0.003696298542595, 0.00374739708519, .., 4.1291108538e-05, 3.6007870396e-05, 0] + density: [0.0036452, 0.003696298542595, 0.00374739708519, .., 4.129110854e-05, 3.60078704e-05, 0] Validating VDOS regularisation of stdlib::KOH_sg4_PotassiumHydroxide.ncmat / O: egrid [meV]: 2.9999 .. 413.01325945946 (10115 points) - density: [0.0273127, 0.02772170158412, 0.02813070316825, .., 1.0240670177e-06, 8.9310968644e-07, 0] + density: [0.0273127, 0.02772170158412, 0.02813070316825, .., 1.02406701773e-06, 8.93109686442e-07, 0] Validating VDOS regularisation of stdlib::KOH_sg4_PotassiumHydroxide.ncmat / K: egrid [meV]: 2.9999 .. 413.01325945946 (10115 points) - density: [0.0400678, 0.04072726524018, 0.04138673048037, .., 2.4118489413e-10, 2.10898985e-10, 0] + density: [0.0400678, 0.04072726524018, 0.04138673048037, .., 2.41184894128e-10, 2.10898985e-10, 0] Validating VDOS regularisation of stdlib::K_sg229.ncmat / K: egrid [meV]: 0.6464 .. 9.9877777777778 (2082 points) - density: [0.00432642, 0.004414376864533, 0.004502333729066, .., 0.0021601718067, 5.345636737e-07, 0] + density: [0.00432642, 0.004414376864533, 0.004502333729066, .., 0.00216017180667, 5.34563673698e-07, 0] Validating VDOS regularisation of stdlib::Kapton_C22H10N2O5.ncmat / H: egrid [meV]: 3.60721 .. 433.07738882353 (2025 points) - density: [0.0237943, 0.02470643947653, 0.02561857895307, .., 4.7434195528e-08, 1.7816595158e-10, 0] + density: [0.0237943, 0.02470643947653, 0.02561857895307, .., 4.743419553e-08, 1.781659516e-10, 0] Validating VDOS regularisation of stdlib::Kapton_C22H10N2O5.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Kapton_C22H10N2O5.ncmat / N: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Kapton_C22H10N2O5.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::LaBr3_sg176_LanthanumBromide.ncmat / Br: egrid [meV]: 2.59991 .. 24.009695182186 (2035 points) - density: [0.0342314, 0.03462156786004, 0.03501173572009, .., 6.5001734731e-06, 4.9395320329e-06, 0] + density: [0.0342314, 0.03462156786004, 0.03501173572009, .., 6.50017347312e-06, 4.9395320329e-06, 0] Validating VDOS regularisation of stdlib::LaBr3_sg176_LanthanumBromide.ncmat / La: egrid [meV]: 2.59991 .. 24.009695182186 (2035 points) - density: [0.0588728, 0.05956153058865, 0.06025026117729, .., 2.9430335365e-05, 2.2369440254e-05, 0] + density: [0.0588728, 0.05956153058865, 0.06025026117729, .., 2.94303353646e-05, 2.2369440254e-05, 0] Validating VDOS regularisation of stdlib::Li2O_sg225_LithiumOxide.ncmat / Li: egrid [meV]: 24.7492 .. 94.505346975355 (7549 points) - density: [0.124642, 0.1250039040408, 0.1253658080815, .., 0.0067632849463, 0.0065154032905, 0] + density: [0.124642, 0.1250039040408, 0.1253658080815, .., 0.00676328494632, 0.00651540329047, 0] Validating VDOS regularisation of stdlib::Li2O_sg225_LithiumOxide.ncmat / O: egrid [meV]: 24.7492 .. 94.505346975355 (7549 points) - density: [0.137703, 0.1380897711576, 0.1384765423152, .., 0.0016750094588, 0.0016150380567, 0] + density: [0.137703, 0.1380897711576, 0.1384765423152, .., 0.00167500945883, 0.00161503805669, 0] Validating VDOS regularisation of stdlib::Li3N_sg191_LithiumNitride.ncmat / Li: egrid [meV]: 11.9996 .. 90.759861168385 (5731 points) - density: [0.15436, 0.1552264383968, 0.1560928767936, .., 0.00025765738908, 0.00016589259148, 0] + density: [0.15436, 0.1552264383968, 0.1560928767936, .., 0.000257657389075, 0.000165892591482, 0] Validating VDOS regularisation of stdlib::Li3N_sg191_LithiumNitride.ncmat / N: egrid [meV]: 11.9996 .. 90.759861168385 (5731 points) - density: [0.0859244, 0.08632457632615, 0.0867247526523, .., 3.3465258124e-05, 2.1462008204e-05, 0] + density: [0.0859244, 0.08632457632615, 0.0867247526523, .., 3.34652581245e-05, 2.14620082045e-05, 0] Validating VDOS regularisation of stdlib::LiF_sg225_LithiumFlouride.ncmat / Li: egrid [meV]: 21.9992 .. 76.023902060606 (2027 points) - density: [0.044448, 0.04462119947513, 0.04479439895027, .., 0.0025687999058, 0.002179568552, 0] + density: [0.044448, 0.04462119947513, 0.04479439895027, .., 0.00256879990578, 0.00217956855198, 0] Validating VDOS regularisation of stdlib::LiF_sg225_LithiumFlouride.ncmat / F: egrid [meV]: 20.4993 .. 76.008387479407 (4932 points) - density: [0.152966, 0.1539855289199, 0.1550050578399, .., 8.2014689017e-06, 7.3294996927e-06, 0] + density: [0.152966, 0.1539855289199, 0.1550050578399, .., 8.20146890173e-06, 7.32949969275e-06, 0] Validating VDOS regularisation of stdlib::LiH_sg225_LithiumHydride.ncmat / H: egrid [meV]: 2.24992 .. 136.50412838323 (9966 points) - density: [6.39614e-06, 5.671362958404e-05, 0.0001070311191681, .., 0.0012743632803, 0.0011904406138, 0] + density: [6.39614e-06, 5.671362958404e-05, 0.0001070311191681, .., 0.00127436328, 0.001190440614, 0] Validating VDOS regularisation of stdlib::LiH_sg225_LithiumHydride.ncmat / Li: egrid [meV]: 2.24992 .. 136.50412838323 (9966 points) - density: [5.29896e-05, 0.0004698501224976, 0.0008867106449953, .., 4.5345672909e-05, 4.2417182883e-05, 0] + density: [5.29896e-05, 0.0004698501224976, 0.0008867106449953, .., 4.53456729087e-05, 4.24171828829e-05, 0] Validating VDOS regularisation of stdlib::Lu2O3_sg206_LutetiumOxide.ncmat / O: egrid [meV]: 8.49971 .. 80.032983655462 (2004 points) - density: [0.0218186, 0.02233770692931, 0.02285681385863, .., 0.0014033234732, 0.00096401379678, 0] + density: [0.0218186, 0.02233770692931, 0.02285681385863, .., 0.00140332347321, 0.000964013796783, 0] Validating VDOS regularisation of stdlib::Lu2O3_sg206_LutetiumOxide.ncmat / Lu: egrid [meV]: 8.49971 .. 80.032983655462 (2004 points) density: [0.166029, 0.1714503549127, 0.1768717098254, .., 3.7925243799e-05, 2.6218141472e-05, 0] Validating VDOS regularisation of stdlib::Lu2SiO5_sg15.ncmat / O: egrid [meV]: 4.49985 .. 130.55902816901 (1990 points) - density: [0.0474277, 0.04858006017917, 0.04973242035835, .., 0.00044689181135, 0.00033163449772, 0] + density: [0.0474277, 0.04858006017917, 0.04973242035835, .., 0.000446891811348, 0.000331634497715, 0] Validating VDOS regularisation of stdlib::Lu2SiO5_sg15.ncmat / Si: egrid [meV]: 4.49985 .. 130.55902816901 (1990 points) - density: [0.0549219, 0.05591341837245, 0.0569049367449, .., 0.0013611418638, 0.0010105560772, 0] + density: [0.0549219, 0.05591341837245, 0.0569049367449, .., 0.00136114186384, 0.00101055607716, 0] Validating VDOS regularisation of stdlib::Lu2SiO5_sg15.ncmat / Lu: egrid [meV]: 4.49985 .. 130.55902816901 (1990 points) - density: [0.171798, 0.1772851115181, 0.1827722230362, .., 1.2241944868e-06, 9.1199608641e-07, 0] + density: [0.171798, 0.1772851115181, 0.1827722230362, .., 1.22419448677e-06, 9.11996086414e-07, 0] Validating VDOS regularisation of stdlib::Mg2SiO4_sg62_MagnesiumSilicate.ncmat / O: egrid [meV]: 14.9995 .. 127.55171828358 (2012 points) - density: [0.0847858, 0.08771707706792, 0.09064835413585, .., 0.0070204870086, 0.0059647856234, 0] + density: [0.0847858, 0.08771707706792, 0.09064835413585, .., 0.00702048700864, 0.00596478562337, 0] Validating VDOS regularisation of stdlib::Mg2SiO4_sg62_MagnesiumSilicate.ncmat / Mg: egrid [meV]: 14.9995 .. 127.55171828358 (2012 points) - density: [0.0945142, 0.09793678940892, 0.1013593788178, .., 0.00016782877627, 0.0001433642784, 0] + density: [0.0945142, 0.09793678940892, 0.1013593788178, .., 0.000167828776271, 0.0001433642784, 0] Validating VDOS regularisation of stdlib::Mg2SiO4_sg62_MagnesiumSilicate.ncmat / Si: egrid [meV]: 14.9995 .. 127.55171828358 (2012 points) - density: [0.164479, 0.1700356294426, 0.1755922588851, .., 0.027834401831, 0.023654172314, 0] + density: [0.164479, 0.1700356294426, 0.1755922588851, .., 0.0278344018305, 0.0236541723142, 0] Validating VDOS regularisation of stdlib::MgAl2O4_sg227_MAS.ncmat / O: egrid [meV]: 14.4995 .. 98.01318816568 (4868 points) - density: [0.044024, 0.0445625181216, 0.04510103624321, .., 0.00011125068093, 7.9433190919e-05, 0] + density: [0.044024, 0.0445625181216, 0.04510103624321, .., 0.000111250680933, 7.94331909191e-05, 0] Validating VDOS regularisation of stdlib::MgAl2O4_sg227_MAS.ncmat / Mg: egrid [meV]: 13.4995 .. 98.038035493827 (2030 points) - density: [0.0553881, 0.05672507969994, 0.05806205939988, .., 7.2274612649e-05, 3.6687034362e-05, 0] + density: [0.0553881, 0.05672507969994, 0.05806205939988, .., 7.22746126492e-05, 3.66870343624e-05, 0] Validating VDOS regularisation of stdlib::MgAl2O4_sg227_MAS.ncmat / Al: egrid [meV]: 13.4995 .. 98.038035493827 (2030 points) - density: [0.0538321, 0.05528342105587, 0.05673474211175, .., 2.3205329008e-05, 1.1796676679e-05, 0] + density: [0.0538321, 0.05528342105587, 0.05673474211175, .., 2.32053290084e-05, 1.17966766794e-05, 0] Validating VDOS regularisation of stdlib::MgCO3_sg167_MagnesiumCarbonate.ncmat / C: egrid [meV]: 18.7494 .. 195.00787055503 (9994 points) - density: [0.0442381, 0.044437729271, 0.044637358542, .., 0.0005184494111, 0.00046723079889, 0] + density: [0.0442381, 0.044437729271, 0.044637358542, .., 0.000518449411101, 0.000467230798891, 0] Validating VDOS regularisation of stdlib::MgCO3_sg167_MagnesiumCarbonate.ncmat / O: egrid [meV]: 17.9994 .. 195.00830700888 (9963 points) - density: [0.10173, 0.1022454920782, 0.1027609841563, .., 0.00011440354178, 0.00010301642175, 0] + density: [0.10173, 0.1022454920782, 0.1027609841563, .., 0.000114403541777, 0.000103016421751, 0] Validating VDOS regularisation of stdlib::MgCO3_sg167_MagnesiumCarbonate.ncmat / Mg: egrid [meV]: 17.9994 .. 195.00830700888 (9963 points) - density: [0.121624, 0.1220633457624, 0.1225026915247, .., 2.1230115609e-06, 1.913485046e-06, 0] + density: [0.121624, 0.1220633457624, 0.1225026915247, .., 2.12301156086e-06, 1.91348504596e-06, 0] Validating VDOS regularisation of stdlib::MgD2_sg136_MagnesiumDeuteride.ncmat / D: egrid [meV]: 5.5 .. 129.25 (2026 points) - density: [0.00183879, 0.001889494296296, 0.001940198592593, .., 0.1510497037, 0.14494185185, 0.138834] + density: [0.00183879, 0.001889494296296, 0.001940198592593, .., 0.151049703704, 0.144941851852, 0.138834] Validating VDOS regularisation of stdlib::MgD2_sg136_MagnesiumDeuteride.ncmat / Mg: egrid [meV]: 5.5 .. 129.25 (2026 points) - density: [0.0136187, 0.01402433111111, 0.01442996222222, .., 0.0013030689778, 0.0011278164889, 0.000952564] + density: [0.0136187, 0.01402433111111, 0.01442996222222, .., 0.00130306897778, 0.00112781648889, 0.000952564] Validating VDOS regularisation of stdlib::MgF2_sg136_MagnesiumFlouride.ncmat / F: egrid [meV]: 10.9996 .. 76.029493255132 (2017 points) - density: [0.0949002, 0.09579308807467, 0.09668597614934, .., 4.2893861637e-06, 2.2019294835e-06, 0] + density: [0.0949002, 0.09579308807467, 0.09668597614934, .., 4.28938616366e-06, 2.2019294835e-06, 0] Validating VDOS regularisation of stdlib::MgF2_sg136_MagnesiumFlouride.ncmat / Mg: egrid [meV]: 11.4996 .. 76.028605434783 (2066 points) - density: [0.0854214, 0.0866305616849, 0.0878397233698, .., 1.49632728e-05, 7.7920976342e-06, 0] + density: [0.0854214, 0.0866305616849, 0.0878397233698, .., 1.49632728001e-05, 7.79209763424e-06, 0] Validating VDOS regularisation of stdlib::MgH2_sg136_MagnesiumHydride.ncmat / H: egrid [meV]: 16.75 .. 182.5 (2653 points) density: [0.0175555, 0.018142375, 0.01872925, .., 0.07100075, 0.063440225, 0.0558797] Validating VDOS regularisation of stdlib::MgH2_sg136_MagnesiumHydride.ncmat / Mg: egrid [meV]: 7 .. 182.5 (2107 points) - density: [0.0217357, 0.02239353333333, 0.02305136666667, .., 9.0260633333e-05, 5.6583866667e-05, 2.29071e-05] + density: [0.0217357, 0.02239353333333, 0.02305136666667, .., 9.02606333333e-05, 5.65838666667e-05, 2.29071e-05] Validating VDOS regularisation of stdlib::MgO2H2_sg164_MagnesiumHydroxide.ncmat / H: egrid [meV]: 10.9996 .. 467.18301090909 (2282 points) - density: [0.0494886, 0.05288265269197, 0.05627670538393, .., 0.00016703996565, 0.00010892729078, 0] + density: [0.0494886, 0.05288265269197, 0.05627670538393, .., 0.0001670399657, 0.0001089272908, 0] Validating VDOS regularisation of stdlib::MgO2H2_sg164_MagnesiumHydroxide.ncmat / O: egrid [meV]: 10.9996 .. 467.18301090909 (2282 points) - density: [0.074631, 0.07690859509591, 0.07918619019182, .., 4.7052199814e-06, 3.0700475023e-06, 0] + density: [0.074631, 0.07690859509591, 0.07918619019182, .., 4.70521998143e-06, 3.07004750226e-06, 0] Validating VDOS regularisation of stdlib::MgO2H2_sg164_MagnesiumHydroxide.ncmat / Mg: egrid [meV]: 10.9996 .. 467.18301090909 (2282 points) - density: [0.14781, 0.1524581899916, 0.1571063799831, .., 4.8183678663e-09, 3.0226357329e-09, 0] + density: [0.14781, 0.1524581899916, 0.1571063799831, .., 4.81836786631e-09, 3.02263573286e-09, 0] Validating VDOS regularisation of stdlib::MgO_sg225_Periclase.ncmat / O: egrid [meV]: 1.29996 .. 80.077536 (304 points) density: [0.000111624, 0.000648373, 0.00212966, .., 7.53097e-10, 5.00734e-11, 0] @@ -360,43 +360,43 @@ Validating VDOS regularisation of stdlib::Mo_sg229.ncmat / Mo: density: [0.0395798, 0.041158, 0.0427361, .., 0.21387, 0.109081, 0] Validating VDOS regularisation of stdlib::Na4Si3Al3O12Cl_sg218_Sodalite.ncmat / O: egrid [meV]: 4.49985 .. 132.75198504274 (10005 points) - density: [0.0331228, 0.03348611786828, 0.03384943573656, .., 0.0044151809269, 0.0039979788855, 0] + density: [0.0331228, 0.03348611786828, 0.03384943573656, .., 0.00441518092695, 0.00399797888545, 0] Validating VDOS regularisation of stdlib::Na4Si3Al3O12Cl_sg218_Sodalite.ncmat / Na: egrid [meV]: 4.49985 .. 132.75198504274 (10005 points) - density: [0.0125299, 0.01267923400288, 0.01282856800577, .., 3.2431975568e-06, 2.9331277906e-06, 0] + density: [0.0125299, 0.01267923400288, 0.01282856800577, .., 3.24319755685e-06, 2.93312779056e-06, 0] Validating VDOS regularisation of stdlib::Na4Si3Al3O12Cl_sg218_Sodalite.ncmat / Al: egrid [meV]: 4.49985 .. 132.75198504274 (10005 points) - density: [0.0345965, 0.03492808268326, 0.03525966536652, .., 2.9248753543e-05, 2.65218473e-05, 0] + density: [0.0345965, 0.03492808268326, 0.03525966536652, .., 2.92487535432e-05, 2.65218472998e-05, 0] Validating VDOS regularisation of stdlib::Na4Si3Al3O12Cl_sg218_Sodalite.ncmat / Si: egrid [meV]: 4.49985 .. 132.75198504274 (10005 points) - density: [0.0419209, 0.04235395322368, 0.04278700644736, .., 0.0060094184236, 0.0054431336624, 0] + density: [0.0419209, 0.04235395322368, 0.04278700644736, .., 0.00600941842364, 0.00544313366244, 0] Validating VDOS regularisation of stdlib::Na4Si3Al3O12Cl_sg218_Sodalite.ncmat / Cl: egrid [meV]: 4.49985 .. 132.75198504274 (10005 points) - density: [0.0299368, 0.03039917985089, 0.03086155970179, .., 4.3063247157e-07, 3.9109116608e-07, 0] + density: [0.0299368, 0.03039917985089, 0.03086155970179, .., 4.3063247157e-07, 3.91091166078e-07, 0] Validating VDOS regularisation of stdlib::NaBr_sg225_SodiumBromide.ncmat / Na: egrid [meV]: 4.24985 .. 25.002711410602 (5436 points) - density: [0.019838, 0.01986123335309, 0.01988446670619, .., 0.00087876679947, 0.00082444248193, 0] + density: [0.019838, 0.01986123335309, 0.01988446670619, .., 0.000878766799475, 0.000824442481934, 0] Validating VDOS regularisation of stdlib::NaBr_sg225_SodiumBromide.ncmat / Br: egrid [meV]: 4.24985 .. 25.002711410602 (5436 points) - density: [0.125861, 0.1260300837018, 0.1261991674035, .., 5.7557295035e-06, 5.3188686917e-06, 0] + density: [0.125861, 0.1260300837018, 0.1261991674035, .., 5.75572950352e-06, 5.31886869172e-06, 0] Validating VDOS regularisation of stdlib::NaCl_sg225_SodiumChloride.ncmat / Na: egrid [meV]: 6.39978 .. 29.06927097973 (2098 points) - density: [0.0565201, 0.05678044954661, 0.05704079909322, .., 1.7158435392e-10, 6.2402664554e-13, 0] + density: [0.0565201, 0.05678044954661, 0.05704079909322, .., 1.71584353923e-10, 6.24026645541e-13, 0] Validating VDOS regularisation of stdlib::NaCl_sg225_SodiumChloride.ncmat / Cl: egrid [meV]: 6.09979 .. 29.109242492355 (4935 points) - density: [0.0784835, 0.07857545532434, 0.07866741064868, .., 6.127854918e-12, 1.5491977094e-13, 0] + density: [0.0784835, 0.07857545532434, 0.07866741064868, .., 6.12785491796e-12, 1.54919770943e-13, 0] Validating VDOS regularisation of stdlib::NaF_sg225_SodiumFlouride.ncmat / F: egrid [meV]: 13.4995 .. 43.013112745098 (2008 points) - density: [0.0759001, 0.07650421575083, 0.07710833150166, .., 0.001438682428, 0.0012453771524, 0] + density: [0.0759001, 0.07650421575083, 0.07710833150166, .., 0.00143868242797, 0.00124537715237, 0] Validating VDOS regularisation of stdlib::NaF_sg225_SodiumFlouride.ncmat / Na: egrid [meV]: 13.4995 .. 43.013112745098 (2008 points) - density: [0.113504, 0.1144437029328, 0.1153834058655, .., 0.0010312043038, 0.000892224093, 0] + density: [0.113504, 0.1144437029328, 0.1153834058655, .., 0.00103120430382, 0.000892224092998, 0] Validating VDOS regularisation of stdlib::NaI_sg225_SodiumIodide.ncmat / Na: egrid [meV]: 1.19996 .. 22.000653102253 (10003 points) - density: [0.00212111, 0.002130121259386, 0.002139132518772, .., 0.00025740219632, 0.00024705605224, 0] + density: [0.00212111, 0.002130121259386, 0.002139132518772, .., 0.000257402196322, 0.000247056052242, 0] Validating VDOS regularisation of stdlib::NaI_sg225_SodiumIodide.ncmat / I: egrid [meV]: 1.19996 .. 22.000653102253 (10003 points) - density: [0.0204449, 0.02053314915634, 0.02062139831269, .., 6.8999075344e-07, 6.5584447761e-07, 0] + density: [0.0204449, 0.02053314915634, 0.02062139831269, .., 6.89990753437e-07, 6.55844477613e-07, 0] Validating VDOS regularisation of stdlib::Na_sg229.ncmat / Na: egrid [meV]: 2.067833831 .. 15.853392704333 (181 points) density: [0.0173027, 0.0192252, 0.0211477, .., 0.162517, 0.0662481, 0] @@ -408,70 +408,70 @@ Validating VDOS regularisation of stdlib::Ni_sg225.ncmat / Ni: density: [0.0525808, 0.0562783, 0.0599758, .., 0.0207608, 0.00321169, 0] Validating VDOS regularisation of stdlib::Nylon11_C11H21NO.ncmat / H: egrid [meV]: 3.60721 .. 436.68459882353 (2042 points) - density: [0.0253091, 0.02851421327845, 0.03171932655691, .., 1.734406862e-07, 4.8092194113e-10, 0] + density: [0.0253091, 0.02851421327845, 0.03171932655691, .., 1.734406862e-07, 4.809219411e-10, 0] Validating VDOS regularisation of stdlib::Nylon11_C11H21NO.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon11_C11H21NO.ncmat / N: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon11_C11H21NO.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon12_C12H23NO.ncmat / H: egrid [meV]: 3.60721 .. 436.68459882353 (2042 points) - density: [0.0252308, 0.0284327368122, 0.03163467362439, .., 1.5771003028e-07, 4.3730346999e-10, 0] + density: [0.0252308, 0.0284327368122, 0.03163467362439, .., 1.577100303e-07, 4.3730347e-10, 0] Validating VDOS regularisation of stdlib::Nylon12_C12H23NO.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon12_C12H23NO.ncmat / N: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon12_C12H23NO.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon610_C16H30N2O2.ncmat / H: egrid [meV]: 3.60721 .. 436.68459882353 (2042 points) - density: [0.0256776, 0.02889771325801, 0.03211782651602, .., 2.475000574e-07, 6.8627615956e-10, 0] + density: [0.0256776, 0.02889771325801, 0.03211782651602, .., 2.475000574e-07, 6.862761596e-10, 0] Validating VDOS regularisation of stdlib::Nylon610_C16H30N2O2.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon610_C16H30N2O2.ncmat / N: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon610_C16H30N2O2.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon66or6_C12H22N2O2.ncmat / H: egrid [meV]: 3.60721 .. 436.68459882353 (2042 points) - density: [0.0261677, 0.02940776617199, 0.03264783234398, .., 3.459953875e-07, 9.5938719466e-10, 0] + density: [0.0261677, 0.02940776617199, 0.03264783234398, .., 3.459953875e-07, 9.593871947e-10, 0] Validating VDOS regularisation of stdlib::Nylon66or6_C12H22N2O2.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon66or6_C12H22N2O2.ncmat / N: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Nylon66or6_C12H22N2O2.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::PEEK_C19H12O3.ncmat / H: egrid [meV]: 3.60721 .. 433.07738882353 (2025 points) - density: [0.0237943, 0.02470643947653, 0.02561857895307, .., 4.7434195528e-08, 1.7816595158e-10, 0] + density: [0.0237943, 0.02470643947653, 0.02561857895307, .., 4.743419553e-08, 1.781659516e-10, 0] Validating VDOS regularisation of stdlib::PEEK_C19H12O3.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::PEEK_C19H12O3.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::PVC_C2H3Cl.ncmat / H: egrid [meV]: 3.60721 .. 434.668805 (240 points) density: [0.0188317, 0.0394442, 0.0624517, .., 1.72953e-06, 5.56859e-07, 0] Validating VDOS regularisation of stdlib::PVC_C2H3Cl.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::PVC_C2H3Cl.ncmat / Cl: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::PbF2-beta_sg225_BetaLeadFlouride.ncmat / F: egrid [meV]: 4.49985 .. 44.9985 (163 points) density: [0.0147101, 0.0162082, 0.0194799, .., 3.64973e-07, 2.22723e-08, 8.92176e-10] @@ -480,22 +480,22 @@ Validating VDOS regularisation of stdlib::PbF2-beta_sg225_BetaLeadFlouride.ncmat density: [0.0670836, 0.083277, 0.130188, .., 1.31504e-08, 8.04079e-10, 3.22713e-11] Validating VDOS regularisation of stdlib::PbO-alpha_sg129_Litharge.ncmat / O: egrid [meV]: 1.49995 .. 62.001981781377 (9964 points) - density: [0.0364341, 0.03667713171285, 0.03692016342571, .., 0.00061516670718, 0.00059051795271, 0] + density: [0.0364341, 0.03667713171285, 0.03692016342571, .., 0.000615166707178, 0.000590517952706, 0] Validating VDOS regularisation of stdlib::PbO-alpha_sg129_Litharge.ncmat / Pb: egrid [meV]: 1.49995 .. 62.001981781377 (9964 points) - density: [0.115693, 0.1165426077556, 0.1173922155111, .., 1.2392875031e-05, 1.1896299453e-05, 0] + density: [0.115693, 0.1165426077556, 0.1173922155111, .., 1.23928750306e-05, 1.18962994534e-05, 0] Validating VDOS regularisation of stdlib::PbO-beta_sg57_Massicot.ncmat / O: egrid [meV]: 2.24992 .. 63.028164324324 (2000 points) - density: [0.0200505, 0.02060165233979, 0.02115280467958, .., 0.00035624999969, 0.00029112567771, 0] + density: [0.0200505, 0.02060165233979, 0.02115280467958, .., 0.000356249999693, 0.00029112567771, 0] Validating VDOS regularisation of stdlib::PbO-beta_sg57_Massicot.ncmat / Pb: egrid [meV]: 2.24992 .. 63.028164324324 (2000 points) - density: [0.162937, 0.1685286719938, 0.1741203439876, .., 1.3059192784e-05, 1.0676334893e-05, 0] + density: [0.162937, 0.1685286719938, 0.1741203439876, .., 1.30591927838e-05, 1.06763348934e-05, 0] Validating VDOS regularisation of stdlib::PbS_sg225_LeadSulfide.ncmat / S: egrid [meV]: 3.49988 .. 30.01212887218 (2016 points) - density: [0.0166382, 0.01719773623881, 0.01775727247762, .., 0.0041873390842, 0.0035863749953, 0] + density: [0.0166382, 0.01719773623881, 0.01775727247762, .., 0.00418733908422, 0.00358637499534, 0] Validating VDOS regularisation of stdlib::PbS_sg225_LeadSulfide.ncmat / Pb: egrid [meV]: 3.24989 .. 30.012142064777 (2035 points) - density: [0.0548676, 0.05580333630392, 0.05673907260784, .., 3.5388461114e-07, 2.9130417345e-07, 0] + density: [0.0548676, 0.05580333630392, 0.05673907260784, .., 3.53884611141e-07, 2.9130417345e-07, 0] Validating VDOS regularisation of stdlib::Pb_sg225.ncmat / Pb: egrid [meV]: 1.15759 .. 9.508775 (203 points) density: [0.0164391, 0.0181779, 0.0199167, .., 0.250927, 0.00160974, 0] @@ -504,49 +504,49 @@ Validating VDOS regularisation of stdlib::Pd_sg225.ncmat / Pd: density: [0.314201, 0.329304, 0.344408, .., 0.0717718, 0.0240157, 0] Validating VDOS regularisation of stdlib::Polycarbonate_C16O3H14.ncmat / H: egrid [meV]: 3.60721 .. 433.07738882353 (2025 points) - density: [0.0498054, 0.05406845087856, 0.05833150175712, .., 4.0701271667e-08, 1.5287664766e-10, 0] + density: [0.0498054, 0.05406845087856, 0.05833150175712, .., 4.070127167e-08, 1.528766477e-10, 0] Validating VDOS regularisation of stdlib::Polycarbonate_C16O3H14.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Polycarbonate_C16O3H14.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Polyester_C10H8O4.ncmat / H: egrid [meV]: 3.60721 .. 433.07738882353 (2025 points) - density: [0.0365673, 0.03967640008798, 0.04278550017596, .., 3.5634603276e-08, 1.3384590864e-10, 0] + density: [0.0365673, 0.03967640008798, 0.04278550017596, .., 3.563460328e-08, 1.338459086e-10, 0] Validating VDOS regularisation of stdlib::Polyester_C10H8O4.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Polyester_C10H8O4.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Polyethylene_CH2.ncmat / H: egrid [meV]: 9.99966 .. 388.16862 (2081 points) - density: [0.0318665, 0.0337427535924, 0.03561900718481, .., 2.8625455822e-10, 3.019761938e-13, 0] + density: [0.0318665, 0.0337427535924, 0.03561900718481, .., 2.862545582e-10, 3.019761938e-13, 0] Validating VDOS regularisation of stdlib::Polyethylene_CH2.ncmat / C: egrid [meV]: 4.99983 .. 389.153435 (2306 points) - density: [0.322584, 0.3402109062921, 0.3578378125843, .., 4.2024468577e-11, 5.6909944448e-14, 0] + density: [0.322584, 0.3402109062921, 0.3578378125843, .., 4.20244685773e-11, 5.69099444482e-14, 0] Validating VDOS regularisation of stdlib::Polylactide_C3H4O2.ncmat / H: egrid [meV]: 3.60721 .. 434.668805 (240 points) density: [0.0331411, 0.0666322, 0.0947942, .., 1.24917e-06, 4.02195e-07, 0] Validating VDOS regularisation of stdlib::Polylactide_C3H4O2.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Polylactide_C3H4O2.ncmat / O: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Polypropylene_C3H6.ncmat / H: egrid [meV]: 3.60721 .. 434.668805 (240 points) density: [0.0339065, 0.0689534, 0.101344, .., 9.56367e-07, 3.07922e-07, 0] Validating VDOS regularisation of stdlib::Polypropylene_C3H6.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Polystyrene_C8H8.ncmat / H: egrid [meV]: 3.60721 .. 434.668805 (240 points) density: [0.0334822, 0.05309, 0.0779554, .., 1.41337e-06, 3.6778e-07, 0] Validating VDOS regularisation of stdlib::Polystyrene_C8H8.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Pt_sg225.ncmat / Pt: egrid [meV]: 3.5153175127 .. 24.472018069181 (156 points) density: [0.0334117, 0.0368611, 0.0403105, .., 0.027054, 0.00865729, 0] @@ -558,16 +558,16 @@ Validating VDOS regularisation of stdlib::Rubber_C5H8.ncmat / H: density: [0.0343813, 0.070393, 0.105407, .., 7.74766e-07, 2.49452e-07, 0] Validating VDOS regularisation of stdlib::Rubber_C5H8.ncmat / C: egrid [meV]: 17.2346606 .. 34.4693212 (20 points) - density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.89750692521, 0.94806094183, 1] + density: [0.25, 0.2770083102493, 0.3054016620499, .., 0.897506925208, 0.948060941828, 1] Validating VDOS regularisation of stdlib::Sc_sg194.ncmat / Sc: egrid [meV]: 4.1795884525704 .. 29.893143497732 (284 points) density: [0.0111288, 0.0117466, 0.0123644, .., 0.0579158, 0.0167878, 0] Validating VDOS regularisation of stdlib::SiC-beta_sg216_BetaSiliconCarbide.ncmat / C: egrid [meV]: 25.4991 .. 117.04132352941 (2015 points) - density: [0.0130188, 0.013173720993, 0.01332864198601, .., 0.00015508241104, 9.4707696431e-05, 0] + density: [0.0130188, 0.013173720993, 0.01332864198601, .., 0.000155082411038, 9.47076964309e-05, 0] Validating VDOS regularisation of stdlib::SiC-beta_sg216_BetaSiliconCarbide.ncmat / Si: egrid [meV]: 20.9993 .. 117.00433394328 (9995 points) - density: [0.0807216, 0.08111724323007, 0.08151288646015, .., 0.00015444922412, 0.00013643141029, 0] + density: [0.0807216, 0.08111724323007, 0.08151288646015, .., 0.000154449224119, 0.00013643141029, 0] Validating VDOS regularisation of stdlib::SiO2-alpha_sg154_AlphaQuartz.ncmat / O: egrid [meV]: 9.5 .. 165 (312 points) density: [0.170093, 0.244495, 0.341224, .., 3.82939e-10, 1.70566e-11, 0] @@ -576,10 +576,10 @@ Validating VDOS regularisation of stdlib::SiO2-alpha_sg154_AlphaQuartz.ncmat / S density: [0.177028, 0.24498, 0.33808, .., 3.81517e-10, 1.68709e-11, 0] Validating VDOS regularisation of stdlib::SiO2-beta_sg180_BetaQuartz.ncmat / O: egrid [meV]: 3.74987 .. 154.5696414 (2012 points) - density: [0.230884, 0.2441179687466, 0.2573519374931, .., 0.0072539209102, 0.0062156783621, 0] + density: [0.230884, 0.2441179687466, 0.2573519374931, .., 0.00725392091022, 0.00621567836214, 0] Validating VDOS regularisation of stdlib::SiO2-beta_sg180_BetaQuartz.ncmat / Si: egrid [meV]: 3.74987 .. 154.5696414 (2012 points) - density: [0.0526284, 0.05856034599107, 0.06449229198214, .., 0.0026612221453, 0.0022923410165, 0] + density: [0.0526284, 0.05856034599107, 0.06449229198214, .., 0.00266122214531, 0.00229234101646, 0] Validating VDOS regularisation of stdlib::Si_sg227.ncmat / Si: egrid [meV]: 3.6920759485739 .. 62.149945134327 (191 points) density: [0.0035953, 0.00432814, 0.00506097, .., 0.0933721, 0.0633747, 0] @@ -588,67 +588,67 @@ Validating VDOS regularisation of stdlib::Sn_sg141.ncmat / Sn: density: [0.0531392, 0.0945335, 0.150109, .., 0.00659815, 0.00298692, 0] Validating VDOS regularisation of stdlib::SrF2_sg225_StrontiumFluoride.ncmat / F: egrid [meV]: 7.24975 .. 48.017574933687 (2121 points) - density: [0.0185146, 0.01871779972487, 0.01892099944975, .., 0.0014826286127, 0.001294808867, 0] + density: [0.0185146, 0.01871779972487, 0.01892099944975, .., 0.00148262861265, 0.00129480886696, 0] Validating VDOS regularisation of stdlib::SrF2_sg225_StrontiumFluoride.ncmat / Sr: egrid [meV]: 7.24975 .. 48.017574933687 (2121 points) density: [0.0946798, 0.09587381376795, 0.09706782753591, .., 0.00058906096049, 0.0005149067532, 0] Validating VDOS regularisation of stdlib::SrH2_sg62_StrontiumHydride.ncmat / H: egrid [meV]: 5.24982 .. 144.00703053191 (9939 points) - density: [0.00327858, 0.003295466390629, 0.003312352781258, .., 3.9173985931e-09, 2.1676560185e-09, 0] + density: [0.00327858, 0.003295466390629, 0.003312352781258, .., 3.917398593e-09, 2.167656019e-09, 0] Validating VDOS regularisation of stdlib::SrH2_sg62_StrontiumHydride.ncmat / Sr: egrid [meV]: 5.24982 .. 144.00703053191 (9939 points) - density: [0.107682, 0.1083527715805, 0.109023543161, .., 1.9056390026e-11, 1.0543924095e-11, 0] + density: [0.107682, 0.1083527715805, 0.109023543161, .., 1.90563900259e-11, 1.05439240949e-11, 0] Validating VDOS regularisation of stdlib::Sr_sg225.ncmat / Sr: egrid [meV]: 4.20184 .. 13.124848539326 (190 points) density: [0.131669, 0.134848, 0.138028, .., 0.0471035, 0.0181757, 0] Validating VDOS regularisation of stdlib::Th3N4_sg166_ThoriumNitride.ncmat / N: egrid [meV]: 5.49981 .. 80.032949415584 (2088 points) - density: [0.0535375, 0.05425327081715, 0.05496904163431, .., 0.0051511161702, 0.003755596648, 0] + density: [0.0535375, 0.05425327081715, 0.05496904163431, .., 0.00515111617018, 0.00375559664796, 0] Validating VDOS regularisation of stdlib::Th3N4_sg166_ThoriumNitride.ncmat / Th: egrid [meV]: 3.49988 .. 80.032970204082 (2144 points) - density: [0.153606, 0.159339782502, 0.1650735650039, .., 2.1988435633e-05, 1.6033546112e-05, 0] + density: [0.153606, 0.159339782502, 0.1650735650039, .., 2.19884356334e-05, 1.60335461124e-05, 0] Validating VDOS regularisation of stdlib::ThO2_sg225_ThoriumDioxide.ncmat / O: egrid [meV]: 10.4996 .. 77.03008427673 (2016 points) - density: [0.0146951, 0.01507513866101, 0.01545517732202, .., 0.00014725656739, 9.5439624306e-05, 0] + density: [0.0146951, 0.01507513866101, 0.01545517732202, .., 0.000147256567393, 9.54396243064e-05, 0] Validating VDOS regularisation of stdlib::ThO2_sg225_ThoriumDioxide.ncmat / Th: egrid [meV]: 9.49967 .. 77.030657438596 (2027 points) - density: [0.105809, 0.1080698641633, 0.1103307283266, .., 4.7829624082e-06, 3.1166162533e-06, 0] + density: [0.105809, 0.1080698641633, 0.1103307283266, .., 4.78296240821e-06, 3.11661625327e-06, 0] Validating VDOS regularisation of stdlib::Th_sg225.ncmat / Th: egrid [meV]: 4.17094 .. 14.533739738095 (2088 points) - density: [0.104866, 0.1053201417318, 0.1057742834636, .., 0.00068372150637, 3.5160490585e-06, 0] + density: [0.104866, 0.1053201417318, 0.1057742834636, .., 0.00068372150637, 3.51604905846e-06, 0] Validating VDOS regularisation of stdlib::TiO2_sg136_Rutile.ncmat / O: egrid [meV]: 4.49985 .. 105.00319620536 (10007 points) - density: [0.00496965, 0.004998262776285, 0.005026875552571, .., 9.2067292378e-05, 7.6145255572e-05, 0] + density: [0.00496965, 0.004998262776285, 0.005026875552571, .., 9.20672923785e-05, 7.61452555725e-05, 0] Validating VDOS regularisation of stdlib::TiO2_sg136_Rutile.ncmat / Ti: egrid [meV]: 4.49985 .. 105.00319620536 (10007 points) - density: [0.103816, 0.1047776521059, 0.1057393042119, .., 1.1466184614e-05, 9.5143112869e-06, 0] + density: [0.103816, 0.1047776521059, 0.1057393042119, .., 1.14661846141e-05, 9.5143112869e-06, 0] Validating VDOS regularisation of stdlib::TiO2_sg141_Anatase.ncmat / O: egrid [meV]: 12.7496 .. 106.51467627628 (4899 points) - density: [0.105769, 0.1085238361769, 0.1112786723538, .., 0.001205204155, 0.001034848153, 0] + density: [0.105769, 0.1085238361769, 0.1112786723538, .., 0.00120520415504, 0.00103484815303, 0] Validating VDOS regularisation of stdlib::TiO2_sg141_Anatase.ncmat / Ti: egrid [meV]: 9.74967 .. 106.51252387097 (5539 points) - density: [0.154827, 0.1561312454736, 0.1574354909471, .., 0.00010781849003, 9.3924464255e-05, 0] + density: [0.154827, 0.1561312454736, 0.1574354909471, .., 0.000107818490034, 9.3924464255e-05, 0] Validating VDOS regularisation of stdlib::Ti_sg194.ncmat / Ti: egrid [meV]: 5.0175619664835 .. 36.10197024665 (255 points) density: [0.0205479, 0.0217686, 0.0229894, .., 0.117982, 0.0016864, 0] Validating VDOS regularisation of stdlib::TlBr_sg221_ThaliumBromide.ncmat / Br: egrid [meV]: 0.699976 .. 13.99952 (10014 points) - density: [0.0108746, 0.01091703440916, 0.01095946881833, .., 0.051155651596, 0.050888010776, 0] + density: [0.0108746, 0.01091703440916, 0.01095946881833, .., 0.0511556515956, 0.0508880107757, 0] Validating VDOS regularisation of stdlib::TlBr_sg221_ThaliumBromide.ncmat / Tl: egrid [meV]: 0.699976 .. 13.99952 (10014 points) - density: [0.0225797, 0.02267343771212, 0.02276717542424, .., 0.0042487928804, 0.0042304432893, 0] + density: [0.0225797, 0.02267343771212, 0.02276717542424, .., 0.00424879288043, 0.00423044328927, 0] Validating VDOS regularisation of stdlib::Tm2O3_sg206_ThuliumOxide.ncmat / O: egrid [meV]: 8.49971 .. 79.008400027739 (5982 points) - density: [0.0203551, 0.02058639197106, 0.02081768394211, .., 0.00033651300036, 0.00028356353774, 0] + density: [0.0203551, 0.02058639197106, 0.02081768394211, .., 0.000336513000357, 0.000283563537737, 0] Validating VDOS regularisation of stdlib::Tm2O3_sg206_ThuliumOxide.ncmat / Tm: egrid [meV]: 8.49971 .. 79.008400027739 (5982 points) - density: [0.160905, 0.1632690611842, 0.1656331223683, .., 1.0782234879e-05, 9.1102449203e-06, 0] + density: [0.160905, 0.1632690611842, 0.1656331223683, .., 1.07822348793e-05, 9.11024492028e-06, 0] Validating VDOS regularisation of stdlib::UF6_sg62_UraniumHexaflouride.ncmat / F: egrid [meV]: 2.9999 .. 83.002580748663 (9975 points) - density: [0.109342, 0.1100398291678, 0.1107376583356, .., 1.5588141994e-05, 1.1632280987e-05, 0] + density: [0.109342, 0.1100398291678, 0.1107376583356, .., 1.5588141994e-05, 1.16322809874e-05, 0] Validating VDOS regularisation of stdlib::UF6_sg62_UraniumHexaflouride.ncmat / U: egrid [meV]: 2.9999 .. 83.002580748663 (9975 points) - density: [0.707875, 0.712561499279, 0.717247998558, .., 9.1901252332e-07, 6.9716217419e-07, 0] + density: [0.707875, 0.712561499279, 0.717247998558, .., 9.19012523318e-07, 6.97162174193e-07, 0] Validating VDOS regularisation of stdlib::UO2_sg225_UraniumDioxide.ncmat / O: egrid [meV]: 7.2 .. 80 (183 points) density: [0.0111843, 0.0125824, 0.0139804, .., 0.0383463, 0.0383463, 0] @@ -669,22 +669,22 @@ Validating VDOS regularisation of stdlib::Y2O3_sg206_Yttrium_Oxide.ncmat / Y: density: [0.0856997, 0.0960481, 0.106397, .., 0.00371577, 0.00168165, 0] Validating VDOS regularisation of stdlib::Y2SiO5_sg15_YSO.ncmat / O: egrid [meV]: 4.49985 .. 129.80817291667 (2006 points) - density: [0.0409835, 0.04315187770662, 0.04532025541323, .., 1.0387610795e-05, 4.3397698214e-06, 0] + density: [0.0409835, 0.04315187770662, 0.04532025541323, .., 1.03876107945e-05, 4.33976982139e-06, 0] Validating VDOS regularisation of stdlib::Y2SiO5_sg15_YSO.ncmat / Si: egrid [meV]: 4.49985 .. 129.80817291667 (2006 points) - density: [0.046718, 0.04851795366264, 0.05031790732528, .., 3.0347778239e-05, 1.2680274084e-05, 0] + density: [0.046718, 0.04851795366264, 0.05031790732528, .., 3.03477782387e-05, 1.26802740841e-05, 0] Validating VDOS regularisation of stdlib::Y2SiO5_sg15_YSO.ncmat / Y: egrid [meV]: 4.49985 .. 129.80817291667 (2006 points) - density: [0.129339, 0.1358605664105, 0.1423821328211, .., 1.05833672e-07, 4.4286356708e-08, 0] + density: [0.129339, 0.1358605664105, 0.1423821328211, .., 1.05833671999e-07, 4.42863567081e-08, 0] Validating VDOS regularisation of stdlib::Y3Al5O12_sg230_YAG.ncmat / O: egrid [meV]: 10.4996 .. 106.54281607143 (2050 points) - density: [0.0350029, 0.03610277434529, 0.03720264869058, .., 0.0063589040709, 0.0042500009513, 0] + density: [0.0350029, 0.03610277434529, 0.03720264869058, .., 0.00635890407092, 0.00425000095127, 0] Validating VDOS regularisation of stdlib::Y3Al5O12_sg230_YAG.ncmat / Al: egrid [meV]: 10.4996 .. 106.54281607143 (2050 points) - density: [0.051002, 0.05252678034236, 0.05405156068472, .., 0.0073985337587, 0.0050088033062, 0] + density: [0.051002, 0.05252678034236, 0.05405156068472, .., 0.00739853375869, 0.0050088033062, 0] Validating VDOS regularisation of stdlib::Y3Al5O12_sg230_YAG.ncmat / Y: egrid [meV]: 10.4996 .. 106.54281607143 (2050 points) - density: [0.063338, 0.06590218597364, 0.06846637194728, .., 5.9321562161e-05, 3.9009961751e-05, 0] + density: [0.063338, 0.06590218597364, 0.06846637194728, .., 5.93215621607e-05, 3.90099617514e-05, 0] Validating VDOS regularisation of stdlib::Y_sg194.ncmat / Y: egrid [meV]: 4.2022519113582 .. 19.678838219043 (303 points) density: [0.0359863, 0.0369621, 0.0379378, .., 0.25032, 0.0804197, 0] @@ -693,13 +693,13 @@ Validating VDOS regularisation of stdlib::ZnF2_sg136_ZincFlouride.ncmat / F: density: [0.0295314, 0.0424052, 0.0557861, .., 0.047841, 0.0135686, 0.00204184] Validating VDOS regularisation of stdlib::ZnF2_sg136_ZincFlouride.ncmat / Zn: egrid [meV]: 6.99976 .. 65.026341877551 (2032 points) - density: [0.146152, 0.1511283975485, 0.156104795097, .., 0.00047465033582, 0.00036615050355, 0] + density: [0.146152, 0.1511283975485, 0.156104795097, .., 0.000474650335817, 0.000366150503552, 0] Validating VDOS regularisation of stdlib::ZnO_sg186_ZincOxide.ncmat / O: egrid [meV]: 7.24975 .. 71.028800646552 (2042 points) - density: [0.0212807, 0.02150044983358, 0.02172019966717, .., 0.00011431167775, 8.3353826192e-05, 0] + density: [0.0212807, 0.02150044983358, 0.02172019966717, .., 0.000114311677748, 8.33538261923e-05, 0] Validating VDOS regularisation of stdlib::ZnO_sg186_ZincOxide.ncmat / Zn: egrid [meV]: 7.24975 .. 71.028800646552 (2042 points) - density: [0.105315, 0.1065797490422, 0.1078444980844, .., 1.2923453888e-05, 9.4448540223e-06, 0] + density: [0.105315, 0.1065797490422, 0.1078444980844, .., 1.2923453888e-05, 9.44485402234e-06, 0] Validating VDOS regularisation of stdlib::ZnS_sg216_Sphalerite.ncmat / S: egrid [meV]: 6.74977 .. 43.998500740741 (150 points) density: [0.0186568, 0.0225313, 0.0292953, .., 0.00105352, 0.000116527, 9.27059e-06] @@ -723,10 +723,10 @@ Validating VDOS regularisation of stdlib::ZrO2_sg137_Zirconia.ncmat / Zr: density: [0.237227, 0.306107, 0.362116, .., 0.00195933, 0.000759269, 0] Validating VDOS regularisation of stdlib::ZrO2_sg14_Zirconia.ncmat / O: egrid [meV]: 9.74967 .. 103.5136392 (5050 points) - density: [0.0545412, 0.05472397601646, 0.05490675203292, .., 0.0032351160037, 0.0031478573126, 0] + density: [0.0545412, 0.05472397601646, 0.05490675203292, .., 0.00323511600369, 0.00314785731259, 0] Validating VDOS regularisation of stdlib::ZrO2_sg14_Zirconia.ncmat / Zr: egrid [meV]: 8.24972 .. 103.51063773585 (6121 points) - density: [0.103457, 0.1039985348459, 0.1045400696918, .., 0.00045748050236, 0.00044733095798, 0] + density: [0.103457, 0.1039985348459, 0.1045400696918, .., 0.000457480502359, 0.000447330957982, 0] Validating VDOS regularisation of stdlib::Zr_sg194.ncmat / Zr: egrid [meV]: 1.8888421345886 .. 22.902210881887 (357 points) density: [0.00580803, 0.00699617, 0.00673608, .., 0.00277092, 0.000477786, 0] diff --git a/tests/scripts/vdosregularise.py b/tests/scripts/vdosregularise.py index 92028e94..87f7a7d3 100644 --- a/tests/scripts/vdosregularise.py +++ b/tests/scripts/vdosregularise.py @@ -35,15 +35,17 @@ def validate_cfgstr(cfgstr): (emin,emax),density = di.vdosData() print(f" egrid [meV]: {emin*1000:.14g} .. {emax*1000:.14g} ({len(density)} points)") assert len(density)>=7 - #Worst imprecision is in last few density entries, but not THE last. To - #make tests run, and still retain as much as possible robustness, we - #vary the output precision in the next line: - print(" density: [%.13g, %.13g, %.13g, .., %.11g, %.11g, %.14g]"%( density[0], - density[1], - density[2], - density[-3], - density[-2], - density[-1] ) ) + vals = (density[0],density[1],density[2], + density[-3],density[-2],density[-1] ) + #Worst imprecision is in last few density entries, but not THE last. And + #it is slightly worse for some of the hydrogren VDOS's. To make tests + #run, and still retain as much as possible robustness, we vary the + #output precisions accordingly: + if lbl=='H': + print(" density: [%.13g, %.13g, %.13g, .., %.10g, %.10g, %.14g]"%vals ) + else: + print(" density: [%.13g, %.13g, %.13g, .., %.12g, %.12g, %.14g]"%vals ) + def main(): cfgstrs = [f.fullKey for f in NC.browseFiles(factory='stdlib')] for i,f in enumerate(sorted(cfgstrs)):