Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
6.4391363200000002 4.5531590800000004 -8.3646815399999994
-6.4391383199999996 9.1063181600000007 0.0000000000000000
6.4391363200000002 4.5531590800000004 8.3646856199999995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.496 11.153 11.496 90.000 93.372 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
5.1766784169637342E-002 -5.1766771544627332E-002 5.1766758919617316E-002
3.6604638427203948E-002 7.3209236261113086E-002 3.6604620572746341E-002
-5.9775124213365650E-002 0.0000000000000000 5.9775124213365650E-002
In SUPER-cell, number of atoms: 96 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps
['Pt']
elements: ['Pt']
counts: [96]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -18132.952600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 9179.706881
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -4784.749470
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 46383.688700
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -6343.865200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = 18898.703169
Step reduced to 0.0025
New scale = 1.005
==============================
Iteration 4
Current scale = 1.005
Pressure = 4887.265720
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 54608.475700
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = 4986.716381
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 53032.146460
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = 6905.773240
New scale = 1.035
==============================
Iteration 3
Current scale = 1.035
Pressure = -28616.013360
Step reduced to 0.005
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -9012.330530
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 6918.537090
Step reduced to 0.0025
New scale = 1.0275
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7265.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7249.2821370951415
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -12395.965119
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 6066.317144
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = -3115.491181
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7268.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7284.1213658805846
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -15194.236790
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 6107.921830
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -5151.183270
Step reduced to 0.00125
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = 276.843268
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1538.83 K
Uncertainty = 7285.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7277.8280167691510
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 9613.395170
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = -26877.028410
Step reduced to 0.005
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -8020.078115
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 9616.022480
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 5
Current scale = 1.0175
Pressure = 1526.007708
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = -776.572429
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 4824.108950
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -2248.174056
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -1755.489601
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = -6284.466850
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = 13559.338920
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = 3132.573608
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1483.08 K
Uncertainty = 134.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1483.2622217193828 133.85179860609298
500 1 0 1
1000 1 0 1
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 37096.726400
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -5053.246680
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = 14731.077220
Step reduced to 0.0025
New scale = 1.0125
==============================
Iteration 4
Current scale = 1.0125
Pressure = 4798.022219
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1508.51 K
Uncertainty = 72.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1508.8244392578340 72.905097595386266
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 15921.091550
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = -29676.974190
Step reduced to 0.005
New scale = 1.0175
==============================
Iteration 3
Current scale = 1.0175
Pressure = -7766.309510
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 15921.069810
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 3474.963710
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1518.83 K
Uncertainty = 47.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1518.9020893882332 47.532290914140376
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 7276.757170
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -32661.460700
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -12743.251376
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 7274.300130
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = -2936.125613
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -4491.375750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -9820.120750
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 2
Current scale = 1.0125000000000004
Pressure = 11474.831450
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 463.991030
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.17 K
Uncertainty = 33.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1524.2505219902184 33.651560153738366
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1524.2505219902184 33.651560153738366
possibilities:
current fit
0 1524.2505219902184 33.651560153738366
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------- ------------ ---------- ------------------ ---
1000/1 -5.912330 0.128071 995.989439 16.380004 -10244.286106 0.00000202 up 7.200e-08
1250/1 -5.872969 0.161648 1257.109335 16.553065 -11527.657248 0.00000162 up 8.360e-08
1375/1 -5.856116 0.173083 1346.035255 16.498465 5852.249247 -0.00000262 down 1.120e-07
1375/2 -5.860659 0.177794 1382.674535 16.412101 15759.703940 -0.00001570 down 8.090e-07
1375/3 -5.843895 0.178797 1390.475180 16.602416 -1135.787912 -0.00001284 down 5.540e-07
1375/4 -5.866962 0.178194 1385.784425 16.358180 20412.638085 -0.00001147 down 2.570e-07
1500/1 -5.839645 0.192724 1498.784565 16.517582 14437.084570 -0.00000742 down 4.320e-08
1500/2 -5.794530 0.193385 1503.923600 16.809562 5059.356881 -0.00000366 down 2.710e-07
1500/3 -5.838402 0.193020 1501.089375 16.509702 14954.649245 -0.00001295 down 4.620e-07
1500/4 -5.682768 0.193367 1503.780860 17.505005 45.403028 0.00000185 up 1.500e-05
1625/1 -5.611931 0.206318 1604.504380 18.073172 -10904.354970 0.00001141 up 3.890e-05
1625/2 -5.646486 0.207609 1614.538800 17.673795 10818.107573 0.00000981 up 2.730e-05
1625/3 -5.624174 0.206475 1605.726160 17.946821 -4522.176726 0.00000957 up 2.050e-05
1625/4 -5.615771 0.211874 1647.707445 18.123605 -14388.501800 0.00000677 up 3.800e-05
1750/1 -5.598328 0.224374 1744.922815 18.154857 -8889.759472 0.00000726 up 3.510e-05
2000/1 -5.537611 0.257091 1999.358335 18.570563 -8926.358519 0.00000768 up 4.730e-05
500/1 -5.991499 0.064074 498.295180 16.036313 -2380.320561 0.00000001 up 1.870e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.18 K
Uncertainty = 33.87 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/a7d0c3a0-1a31-43b1-a6f8-34a15ce4c41d/Pt/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 68
Total wall time = 10:35:31
Total seconds = 38131
Total GPU hours = 10.59
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1524.1840125575873
STD_LMP = 33.86719675600884
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.84587813
PBE_energy_eV_per_atom = -5.90459461
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.63030344
PBE_energy_eV_per_atom = -5.68257207
DH_LMP_raw_PBE = 0.21557469 eV/atom
DH_LMP_PBE = 0.17908384 eV/atom
DH_PBE = 0.18553170 eV/atom
Cp_solid_PBE = 1.56567083e-04 eV/atom/K
Cp_liquid_PBE = 2.69159464e-04 eV/atom/K
Cp_avg_PBE = 2.12863274e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.22202255 eV/atom
MT_PBE = 1579.06179526 K
Pt1 1.0 2.4146763700000000 -0.0000000000000000 1.3941144400000001 0.8048917900000000 2.2765795400000002 1.3941144400000001 0.0000000000000000 0.0000000000000000 2.7882278600000001 Pt 1 direct -0.0000000000000000 0.0000000000000000 -0.0000000000000000 Pt
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