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correct CR/LF into plain LF line endings

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Axel Kohlmeyer 2020-01-14 15:57:37 -05:00
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commit cbf3756923
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3 changed files with 188 additions and 188 deletions
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20
potentials/Si.tersoff.modc
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@ -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

96
potentials/SiC_Erhart-Albe.tersoff
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@ -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

260
potentials/TiO.meam.spline
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@ -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