Hi all,
I use eam/alloy potential to calculate the rdf of liquid, it is found that the first minimum of rdf is about 3.It is too large. My input is
units metal
boundary p p p
atom_style atomic
lattice user 6.066 a1 1.0 0.0 0.0 a2 0.0 1.0 0.0 a3 0.0 0.0 1.0 basis 0.0 0.0 0.0 basis 0.0 0.5 0.5
region box block 0 10.0 0 10.0 0 10.0
create_box 2 box
create_atoms 1 basis 1 2
pair_style eam/alloy
pair_coeff * * alcu_kist.eam.alloy Al Cu
neighbor 0.3 bin
neigh_modify delay 5
void
#region void cylinder z 8 5 2.5 INF INF
#delete_atoms region void
temp controllers
equilibrate
compute 1 all temp
fix 1 all nvt 1300.0 1300.0 100.0 drag 2.0
fix 2 all temp/rescale 20 1300.0 1300.0 2 1.0
fix 3 all rdf 10000 rdf.out 100 1 1 1 2 2 2
the output of rdf is
r, g(1,1,r), ncoord(1,1,r), g(1,2,r), ncoord(1,2,r), g(2,2,r), ncoord(2,2,r)
0.033412 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.100237 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.167063 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.233887 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.300712 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.367538 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.434362 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.501187 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.568012 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.634837 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.701662 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.768487 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.835312 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.902137 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.968962 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.035788 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.102612 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.169437 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.236263 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.303087 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.369913 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.436738 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.503562 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.570388 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.637212 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.704037 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.770863 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.837687 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.904512 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
1.971337 0.000000 0.000000 0.273561 0.004000 0.000000 0.000000
2.038162 0.000000 0.000000 0.959695 0.019000 0.000000 0.000000
2.104987 0.000000 0.000000 2.159362 0.055000 1.079681 0.018000
2.171812 0.112696 0.002000 4.451502 0.134000 2.930102 0.070000
2.238637 0.318207 0.008000 8.061246 0.286000 5.091313 0.166000
2.305462 1.300125 0.034000 11.351094 0.513000 9.000867 0.346000
2.372287 3.305926 0.104000 14.309935 0.816000 12.562517 0.612000
2.439112 5.271686 0.222000 16.217137 1.179000 14.117397 0.928000
2.505937 8.549556 0.424000 17.141436 1.584000 17.353059 1.338000
2.572762 10.118942 0.676000 16.342895 1.991000 15.740577 1.730000
2.639587 9.918281 0.936000 14.190771 2.363000 14.572244 2.112000
2.706412 12.410076 1.278000 15.313018 2.785000 15.603312 2.542000
2.773237 10.851578 1.592000 12.614095 3.150000 11.750116 2.882000
2.840062 11.796837 1.950000 10.511707 3.469000 9.622001 3.174000
2.906887 9.813805 2.262000 10.033986 3.788000 8.178170 3.434000
2.973712 7.634417 2.516000 8.686403 4.077000 6.612487 3.654000
3.040537 8.452545 2.810000 6.411284 4.300000 6.670036 3.886000
3.107362 7.267110 3.074000 6.358721 4.531000 6.716571 4.130000
3.174187 6.278475 3.312000 5.460690 4.738000 5.698112 4.346000
3.241012 5.769211 3.540000 5.010104 4.936000 5.010104 4.544000
3.307837 5.878556 3.782000 4.445354 5.119000 4.080981 4.712000
3.374662 5.461342 4.016000 4.761170 5.323000 4.714492 4.914000
3.441487 5.385966 4.256000 3.680410 5.487000 4.443422 5.112000
3.508312 4.189387 4.450000 3.304001 5.640000 4.059818 5.300000
3.575137 4.325373 4.658000 4.055037 5.835000 3.826292 5.484000
3.641962 4.047871 4.860000 3.506819 6.010000 4.608962 5.714000
3.708787 3.555499 5.044000 3.652116 6.199000 4.096553 5.926000
3.775612 4.512192 5.286000 3.673148 6.396000 4.437610 6.164000
3.842437 4.032569 5.510000 4.014567 6.619000 4.104579 6.392000
3.909262 4.000239 5.740000 3.652392 6.829000 5.008995 6.680000
3.976087 4.001412 5.978000 4.219976 7.080000 5.144672 6.986000
4.042912 3.837707 6.214000 4.488166 7.356000 5.919175 7.350000
4.109737 5.004351 6.532000 4.532243 7.644000 6.231833 7.746000
4.176562 4.815022 6.848000 4.769309 7.957000 6.247338 8.156000
4.243387 4.575997 7.158000 4.959790 8.293000 5.697854 8.542000
4.310212 4.664122 7.484000 5.136257 8.652000 6.810191 9.018000
4.377037 4.966752 7.842000 5.688179 9.062000 7.186529 9.536000
4.443862 5.545315 8.254000 5.679910 9.484000 6.945103 10.052000
4.510687 5.774139 8.696000 6.009285 9.944000 7.158887 10.600000
4.577512 4.845683 9.078000 6.304461 10.441000 7.534910 11.194000
4.644337 5.594473 9.532000 6.617251 10.978000 8.083644 11.850000
4.711162 6.083572 10.040000 6.802104 11.546000 7.832000 12.504000
4.777987 6.217310 10.574000 7.183671 12.163000 8.732177 13.254000
4.844812 6.545237 11.152000 7.077462 12.788000 7.428505 13.910000
4.911637 5.883562 11.686000 7.073496 13.430000 7.139603 14.558000
4.978462 5.876814 12.234000 6.670398 14.052000 7.228052 15.232000
5.045287 6.265150 12.834000 7.090061 14.731000 7.789669 15.978000
5.112112 5.919355 13.416000 6.560110 15.376000 7.119499 16.678000
5.178937 5.450467 13.966000 6.441461 16.026000 6.500921 17.334000
5.245762 5.814759 14.568000 6.172145 16.665000 6.703394 18.028000
5.312587 6.196784 15.226000 6.356883 17.340000 6.667664 18.736000
5.379412 5.088536 15.780000 5.878453 17.980000 5.658011 19.352000
5.446237 5.304952 16.372000 5.063004 18.545000 5.609629 19.978000
5.513062 4.792342 16.920000 5.150893 19.134000 5.929211 20.656000
5.579887 5.190460 17.528000 4.934352 19.712000 5.036796 21.246000
5.646712 5.201715 18.152000 5.260068 20.343000 5.351764 21.888000
5.713537 4.836484 18.746000 5.007470 20.958000 5.308733 22.540000
5.780362 4.804856 19.350000 4.693485 21.548000 5.170788 23.190000
5.847187 4.198106 19.890000 4.866693 22.174000 4.680111 23.792000
5.914012 4.149368 20.436000 4.810531 22.807000 5.228507 24.480000
5.980837 4.651620 21.062000 4.569882 23.422000 5.870255 25.270000
6.047662 4.462182 21.676000 4.774680 24.079000 4.883691 25.942000
6.114487 4.436276 22.300000 4.677996 24.737000 5.232530 26.678000
6.181312 4.243484 22.910000 4.591311 25.397000 4.758268 27.362000
6.248137 4.439159 23.562000 4.854479 26.110000 5.147246 28.118000
6.314962 4.159081 24.186000 4.732288 26.820000 5.118869 28.886000
6.381787 4.398754 24.860000 4.594544 27.524000 5.664864 29.754000
6.448612 4.550949 25.572000 4.864146 28.285000 5.433015 30.604000
6.515437 4.445553 26.282000 5.178130 29.112000 5.898184 31.546000
6.582262 4.674759 27.044000 4.846535 29.902000 5.361863 32.420000
6.649087 4.316732 27.762000 4.954021 30.726000 5.952040 33.410000
what mistake is it ? I once calculate rdf using lammps in other ways, the curves are not smooth though I run1000000steps.I don’t know why it is.
looking forward for your advice.
thanks.
SYL