forked from lijiext/lammps
91 lines
5.6 KiB
YAML
91 lines
5.6 KiB
YAML
---
|
|
lammps_version: 30 Jun 2020
|
|
date_generated: Sun Jul 12 19:14:22 202
|
|
epsilon: 1e-11
|
|
prerequisites: ! |
|
|
pair eim
|
|
pre_commands: ! ""
|
|
post_commands: ! |
|
|
change_box all x final 0 12 y final 0 12 z final 0 12
|
|
input_file: in.metal
|
|
pair_style: eim
|
|
pair_coeff: ! |
|
|
* * Na Li ffield.eim Li Na
|
|
extract: ! ""
|
|
natoms: 32
|
|
init_vdwl: 156.973813987572
|
|
init_coul: 0
|
|
init_stress: ! |2-
|
|
3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
|
|
init_forces: ! |2
|
|
1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
|
|
2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
|
|
3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
|
|
4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
|
|
5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
|
|
6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
|
|
7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
|
|
8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00
|
|
9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
|
|
10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01
|
|
11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00
|
|
12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
|
|
13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01
|
|
14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
|
|
15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01
|
|
16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00
|
|
17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
|
|
18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01
|
|
19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00
|
|
20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
|
|
21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
|
|
22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01
|
|
23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
|
|
24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00
|
|
25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
|
|
26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00
|
|
27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00
|
|
28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00
|
|
29 -9.2375710858498161e-01 9.8618185495357658e+00 -1.1746348549053547e-01
|
|
30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
|
|
31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
|
|
32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
|
|
run_vdwl: 122.202735196696
|
|
run_coul: 0
|
|
run_stress: ! |2-
|
|
3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01
|
|
run_forces: ! |2
|
|
1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
|
|
2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
|
|
3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
|
|
4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
|
|
5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
|
|
6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
|
|
7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
|
|
8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00
|
|
9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
|
|
10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00
|
|
11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00
|
|
12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
|
|
13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00
|
|
14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
|
|
15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00
|
|
16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00
|
|
17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
|
|
18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00
|
|
19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00
|
|
20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
|
|
21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
|
|
22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00
|
|
23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
|
|
24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00
|
|
25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
|
|
26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00
|
|
27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00
|
|
28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00
|
|
29 -1.3627559888275171e+00 7.3299392964025669e+00 -9.1918490541258902e-01
|
|
30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00
|
|
31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01
|
|
32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00
|
|
...
|