From cbf375692314c23ef024493d241913e7a09a8733 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 14 Jan 2020 15:57:37 -0500 Subject: [PATCH] correct CR/LF into plain LF line endings --- potentials/Si.tersoff.modc | 20 +-- potentials/SiC_Erhart-Albe.tersoff | 96 +++++------ potentials/TiO.meam.spline | 260 ++++++++++++++--------------- 3 files changed, 188 insertions(+), 188 deletions(-) diff --git a/potentials/Si.tersoff.modc b/potentials/Si.tersoff.modc index 6c8224667f..1dec90cb2e 100644 --- a/potentials/Si.tersoff.modc +++ b/potentials/Si.tersoff.modc @@ -1,10 +1,10 @@ -# DATE: 2016-11-09 CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown -# -# Format: -# element1 element2 element3 -# beta alpha h eta -# beta_ters lam2 B R D lam1 A -# n c1 c2 c3 c4 c5 C -Si Si Si 3.00000000 1.80536502 -0.38136087 2.16152496 -1 1.39343356 117.78072440 2.87478837 0.33090566 3.18011795 3198.51383127 -1.98633876 0.20123243 614230.04310619 996439.09714140 3.33560562 25.20963770 -0.00592042 +# DATE: 2016-11-09 CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown +# +# Format: +# element1 element2 element3 +# beta alpha h eta +# beta_ters lam2 B R D lam1 A +# n c1 c2 c3 c4 c5 C +Si Si Si 3.00000000 1.80536502 -0.38136087 2.16152496 +1 1.39343356 117.78072440 2.87478837 0.33090566 3.18011795 3198.51383127 +1.98633876 0.20123243 614230.04310619 996439.09714140 3.33560562 25.20963770 -0.00592042 diff --git a/potentials/SiC_Erhart-Albe.tersoff b/potentials/SiC_Erhart-Albe.tersoff index 4666101e9a..a8500c5b82 100644 --- a/potentials/SiC_Erhart-Albe.tersoff +++ b/potentials/SiC_Erhart-Albe.tersoff @@ -1,48 +1,48 @@ -# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005) -# Si and C mixture, parameterized for Tersoff potential -# this file is from ulomek(at)imm.rwth-aachen.de -# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005) - -# m=n=beta=1 -# R,D,gamma,c,d ->same -# lambda1=beta*sqrt(2*S) -# lambda2=beta*sqrt(2/S) -# lambda3=2*mu=0 -# costheta0=-h -# A=D0/(S-1)*exp(lambda1*r0) -# B=S*D0/(S-1)*exp(lambda2*r0) - -# Tersoff parameters for various elements and mixtures -# multiple entries can be added to this file, LAMMPS reads the ones it needs -# these entries are in LAMMPS "metal" units: -# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms -# other quantities are unitless - -# format of a single entry (one or more lines): -# element 1, element 2, element 3, -# m, gamma, lambda3, c, d, costheta0, n, -# beta, lambda2, B, R, D, lambda1, A - -C C C 1 0.11233 0 181.91 6.28433 -0.5556 1 - 1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449 - -Si Si Si 1 0.114354 0 2.00494 0.81472 -0.259 1 - 1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128 - -Si Si C 1 0.011877 0 273987 180.314 -0.68 0 - 0 0 0 2.4 0.2 0 0 - -Si C C 1 0.011877 0 273987 180.314 -0.68 1 - 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 - -C Si Si 1 0.011877 0 273987 180.314 -0.68 1 - 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 - -C Si C 1 0.11233 0 181.910 6.28433 -0.5556 0 - 0 0 0 2 0.15 0 0 - -C C Si 1 0.011877 0 273987 180.314 -0.68 0 - 0 0 0 2.4 0.2 0 0 - -Si C Si 1 0.114354 0 2.00494 0.81472 -0.259 0 - 0 0 0 2.82 0.14 0 0 +# DATE: 2009-05-05 CONTRIBUTOR: Felix Ulomek, ulomek@imm.rwth-aachen.de CITATION: Erhart and Albe, Phys Rev B, 71, 035211 (2005) +# Si and C mixture, parameterized for Tersoff potential +# this file is from ulomek(at)imm.rwth-aachen.de +# values are from Erhart/Albe - Phys Rev B, 71, 035211 (2005) + +# m=n=beta=1 +# R,D,gamma,c,d ->same +# lambda1=beta*sqrt(2*S) +# lambda2=beta*sqrt(2/S) +# lambda3=2*mu=0 +# costheta0=-h +# A=D0/(S-1)*exp(lambda1*r0) +# B=S*D0/(S-1)*exp(lambda2*r0) + +# Tersoff parameters for various elements and mixtures +# multiple entries can be added to this file, LAMMPS reads the ones it needs +# these entries are in LAMMPS "metal" units: +# A,B = eV; lambda1,lambda2,lambda3 = 1/Angstroms; R,D = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# m, gamma, lambda3, c, d, costheta0, n, +# beta, lambda2, B, R, D, lambda1, A + +C C C 1 0.11233 0 181.91 6.28433 -0.5556 1 + 1 1.93090093 175.426651 2 0.15 4.18426232 2019.8449 + +Si Si Si 1 0.114354 0 2.00494 0.81472 -0.259 1 + 1 1.53810493 219.521624 2.82 0.14 2.83318929 2145.7128 + +Si Si C 1 0.011877 0 273987 180.314 -0.68 0 + 0 0 0 2.4 0.2 0 0 + +Si C C 1 0.011877 0 273987 180.314 -0.68 1 + 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 + +C Si Si 1 0.011877 0 273987 180.314 -0.68 1 + 1 1.76807421 225.189481 2.4 0.2 3.26563307 1779.36144 + +C Si C 1 0.11233 0 181.910 6.28433 -0.5556 0 + 0 0 0 2 0.15 0 0 + +C C Si 1 0.011877 0 273987 180.314 -0.68 0 + 0 0 0 2.4 0.2 0 0 + +Si C Si 1 0.114354 0 2.00494 0.81472 -0.259 0 + 0 0 0 2.82 0.14 0 0 diff --git a/potentials/TiO.meam.spline b/potentials/TiO.meam.spline index ed2a67a962..78db9aeabc 100644 --- a/potentials/TiO.meam.spline +++ b/potentials/TiO.meam.spline @@ -1,130 +1,130 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle -meam/spline 2 Ti O -spline3eq -13 --20 0 -1.742692837 3.744277175966 99.4865081627958 -2.05580176725 0.910839730906 10.8702523265355 -2.3689106975 0.388045896634 -1.55322418749562 -2.68201962775 -0.018840906533 2.43630041329215 -2.995128558 -0.248098929639 2.67912713976835 -3.30823748825 -0.264489550297 -0.125056384603077 -3.6213464185 -0.227196189283 1.10662555360438 -3.93445534875 -0.129293090176 -0.592053676745914 -4.247564279 -0.059685366933 -0.470123414607672 -4.56067320925 -0.031100025561 -0.0380739973059663 -4.8737821395 -0.013847363202 -0.0711547960695406 -5.18689106975 -0.003203412728 -0.081768292420175 -5.5 0 -0.0571422964883619 -spline3eq -5 -0.155001355787331 0 -1.9 0.533321679606674 0 -2.8 0.456402081843862 -1.60311717015859 -3.7 -0.324281383502201 1.19940299483249 -4.6 -0.474029826906675 1.47909794595154 -5.5 0 -2.49521499855605 -spline3eq -13 -0 0 -1.742692837 0 0 -2.05580176725 0 0 -2.3689106975 0 0 -2.68201962775 0 0 -2.995128558 0 0 -3.30823748825 0 0 -3.6213464185 0 0 -3.93445534875 0 0 -4.247564279 0 0 -4.56067320925 0 0 -4.8737821395 0 0 -5.18689106975 0 0 -5.5 0 0 -spline3eq -11 --1 0 -2.055801767 1.7475279661 -525.869786904802 -2.2912215903 -5.8677963945 252.796316927755 -2.5266414136 -8.3376288737 71.7318388721015 -2.7620612369 -5.8398712842 -1.93587742753693 -2.9974810602 -3.1140648231 -39.2999192667503 -3.2329008835 -1.7257245065 14.3424136002004 -3.4683207068 -0.4428977017 -29.4925534559498 -3.7037405301 -0.1466643003 -3.18010534572236 -3.9391603534 -0.2095507945 3.33490838803603 -4.1745801767 -0.1442384563 3.71918691359508 -4.41 0 -9.66717019857564 -spline3eq -5 --61.9827585211652 0 -1.9 11.2293641315584 0 -2.8 -27.9976343076148 122.648031332411 -3.7 -8.32979773113248 -54.3340881766381 -4.6 -1.00863195297399 3.23150064581724 -5.5 0 -5.3514242228123 -spline3eq -4 -0.00776934946045395 0.105197706160344 --55.14233165 -0.29745568008 0.00152870603877451 --44.7409899033333 -0.15449458722 0.00038933722543571 --34.3396481566667 0.05098657168 0.00038124926922248 --23.93830641 0.57342694704 0.0156639264890892 -spline3eq -5 --0.00676745157022662 -0.0159520381982146 --23.9928 0.297607384684645 0 --15.9241175 0.216691597077105 -0.0024248755353942 --7.855435 0.0637598673719069 0.00306245895013358 -0.213247499999998 -0.00183450621970427 -0.00177588407633909 -8.28193 -0.111277018874367 0 -spline3eq -10 -2.77327511656661 0 -2.055801767 -0.1485215264 72.2010867146919 -2.31737934844444 1.6845304918 -47.2744689053404 -2.57895692988889 2.0113365977 -15.1859578405326 -2.84053451133333 1.1444092747 3.33978204841873 -3.10211209277778 0.2861606803 2.587867603808 -3.36368967422222 -0.3459281126 6.14070694084556 -3.62526725566667 -0.6257480601 3.7397696717154 -3.88684483711111 -0.6119510826 4.64749084871402 -4.14842241855556 -0.3112059651 2.83275746415936 -4.41 0 -15.0612086827734 -spline3eq -5 -12.3315547862781 0 -1.9 2.62105440156724 0 -2.8 10.2850803058354 -25.439802988016 -3.7 3.23933763743897 -7.20203673434025 -4.6 -5.79049355858613 39.5509978688682 -5.5 0 -41.221771373642 -spline3eq -8 -8.33642274810572 -60.4024574736564 --1 0.07651409193 -110.652321293778 --0.724509054371429 0.14155824541 44.8853405500508 --0.449018108742857 0.75788697341 -25.3065115342002 --0.173527163114286 0.63011570378 -2.48510144915082 -0.101963782514286 0.09049597305 2.68769386908235 -0.377454728142857 -0.35741586657 -1.01558570129633 -0.652945673771428 -0.65293217647 13.4224786001212 -0.9284366194 -6.00912190653 -452.752542694929 -spline3eq -5 -0.137191606537625 -1.55094230968985 --1 0.0513843442016519 0 --0.5 0.0179024412245673 -2.44986494990154 -0 -0.260650876879273 3.91774583656401 -0.5 -0.190163791764901 -4.84414871911743 -1 -0.763795416646599 0 -spline3eq -8 -0 0 --1 0 0 --0.724509054371429 0 0 --0.449018108742857 0 0 --0.173527163114286 0 0 -0.101963782514286 0 0 -0.377454728142857 0 0 -0.652945673771428 0 0 -0.9284366194 0 0 +# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle +meam/spline 2 Ti O +spline3eq +13 +-20 0 +1.742692837 3.744277175966 99.4865081627958 +2.05580176725 0.910839730906 10.8702523265355 +2.3689106975 0.388045896634 -1.55322418749562 +2.68201962775 -0.018840906533 2.43630041329215 +2.995128558 -0.248098929639 2.67912713976835 +3.30823748825 -0.264489550297 -0.125056384603077 +3.6213464185 -0.227196189283 1.10662555360438 +3.93445534875 -0.129293090176 -0.592053676745914 +4.247564279 -0.059685366933 -0.470123414607672 +4.56067320925 -0.031100025561 -0.0380739973059663 +4.8737821395 -0.013847363202 -0.0711547960695406 +5.18689106975 -0.003203412728 -0.081768292420175 +5.5 0 -0.0571422964883619 +spline3eq +5 +0.155001355787331 0 +1.9 0.533321679606674 0 +2.8 0.456402081843862 -1.60311717015859 +3.7 -0.324281383502201 1.19940299483249 +4.6 -0.474029826906675 1.47909794595154 +5.5 0 -2.49521499855605 +spline3eq +13 +0 0 +1.742692837 0 0 +2.05580176725 0 0 +2.3689106975 0 0 +2.68201962775 0 0 +2.995128558 0 0 +3.30823748825 0 0 +3.6213464185 0 0 +3.93445534875 0 0 +4.247564279 0 0 +4.56067320925 0 0 +4.8737821395 0 0 +5.18689106975 0 0 +5.5 0 0 +spline3eq +11 +-1 0 +2.055801767 1.7475279661 -525.869786904802 +2.2912215903 -5.8677963945 252.796316927755 +2.5266414136 -8.3376288737 71.7318388721015 +2.7620612369 -5.8398712842 -1.93587742753693 +2.9974810602 -3.1140648231 -39.2999192667503 +3.2329008835 -1.7257245065 14.3424136002004 +3.4683207068 -0.4428977017 -29.4925534559498 +3.7037405301 -0.1466643003 -3.18010534572236 +3.9391603534 -0.2095507945 3.33490838803603 +4.1745801767 -0.1442384563 3.71918691359508 +4.41 0 -9.66717019857564 +spline3eq +5 +-61.9827585211652 0 +1.9 11.2293641315584 0 +2.8 -27.9976343076148 122.648031332411 +3.7 -8.32979773113248 -54.3340881766381 +4.6 -1.00863195297399 3.23150064581724 +5.5 0 -5.3514242228123 +spline3eq +4 +0.00776934946045395 0.105197706160344 +-55.14233165 -0.29745568008 0.00152870603877451 +-44.7409899033333 -0.15449458722 0.00038933722543571 +-34.3396481566667 0.05098657168 0.00038124926922248 +-23.93830641 0.57342694704 0.0156639264890892 +spline3eq +5 +-0.00676745157022662 -0.0159520381982146 +-23.9928 0.297607384684645 0 +-15.9241175 0.216691597077105 -0.0024248755353942 +-7.855435 0.0637598673719069 0.00306245895013358 +0.213247499999998 -0.00183450621970427 -0.00177588407633909 +8.28193 -0.111277018874367 0 +spline3eq +10 +2.77327511656661 0 +2.055801767 -0.1485215264 72.2010867146919 +2.31737934844444 1.6845304918 -47.2744689053404 +2.57895692988889 2.0113365977 -15.1859578405326 +2.84053451133333 1.1444092747 3.33978204841873 +3.10211209277778 0.2861606803 2.587867603808 +3.36368967422222 -0.3459281126 6.14070694084556 +3.62526725566667 -0.6257480601 3.7397696717154 +3.88684483711111 -0.6119510826 4.64749084871402 +4.14842241855556 -0.3112059651 2.83275746415936 +4.41 0 -15.0612086827734 +spline3eq +5 +12.3315547862781 0 +1.9 2.62105440156724 0 +2.8 10.2850803058354 -25.439802988016 +3.7 3.23933763743897 -7.20203673434025 +4.6 -5.79049355858613 39.5509978688682 +5.5 0 -41.221771373642 +spline3eq +8 +8.33642274810572 -60.4024574736564 +-1 0.07651409193 -110.652321293778 +-0.724509054371429 0.14155824541 44.8853405500508 +-0.449018108742857 0.75788697341 -25.3065115342002 +-0.173527163114286 0.63011570378 -2.48510144915082 +0.101963782514286 0.09049597305 2.68769386908235 +0.377454728142857 -0.35741586657 -1.01558570129633 +0.652945673771428 -0.65293217647 13.4224786001212 +0.9284366194 -6.00912190653 -452.752542694929 +spline3eq +5 +0.137191606537625 -1.55094230968985 +-1 0.0513843442016519 0 +-0.5 0.0179024412245673 -2.44986494990154 +0 -0.260650876879273 3.91774583656401 +0.5 -0.190163791764901 -4.84414871911743 +1 -0.763795416646599 0 +spline3eq +8 +0 0 +-1 0 0 +-0.724509054371429 0 0 +-0.449018108742857 0 0 +-0.173527163114286 0 0 +0.101963782514286 0 0 +0.377454728142857 0 0 +0.652945673771428 0 0 +0.9284366194 0 0