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:
0.0000000000000000 0.0000000000000000 -11.598699480000001
7.4301159199999995 7.7216061199999997 0.0000000000000000
7.4301215300000010 -7.7216057199999995 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.599 10.716 10.716 92.204 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
0.0000000000000000 6.7293673971450738E-002 6.7293677457444537E-002
0.0000000000000000 6.4753393780908663E-002 -6.4753344889845757E-002
-8.6216562617587533E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps
['Nb', 'N']
elements: ['Nb', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = -10756.839250
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 34066.041100
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 11573.242520
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -10756.839250
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 285.734711
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 32402.884300
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -58336.912900
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -13007.677430
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 32402.884300
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 9953.400132
New scale = 1.00375
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 80599.222600
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -7898.844744
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = 32536.145110
Step reduced to 0.0025
New scale = 1.01125
==============================
Iteration 4
Current scale = 1.01125
Pressure = 14119.179173
New scale = 1.01375
==============================
Iteration 5
Current scale = 1.01375
Pressure = -7859.166296
Step reduced to 0.00125
New scale = 1.0125
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125
==============================
Iteration 1
Current scale = 1.0125
Pressure = 154877.191000
New scale = 1.0225
==============================
Iteration 2
Current scale = 1.0225
Pressure = 85176.250100
New scale = 1.0325
==============================
Iteration 3
Current scale = 1.0325
Pressure = 22673.895700
New scale = 1.0425
==============================
Iteration 4
Current scale = 1.0425
Pressure = -19852.104240
Step reduced to 0.005
New scale = 1.0375
==============================
Iteration 5
Current scale = 1.0375
Pressure = 10810.488020
Step reduced to 0.0025
New scale = 1.04
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6629.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.6920973758633
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 49581.969000
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 375.547960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10787.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10789.487089879000
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 25118.098550
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = -5354.911237
Step reduced to 0.005
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 18271.322150
Step reduced to 0.0025
New scale = 1.0475
==============================
Iteration 4
Current scale = 1.0475
Pressure = 2314.443650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10404.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10427.500112185913
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = 953.149760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0475
==============================
Iteration 1
Current scale = 1.0475
Pressure = -5979.656474
Step reduced to 0.005
New scale = 1.0425000000000002
==============================
Iteration 2
Current scale = 1.0425000000000002
Pressure = 22166.903100
Step reduced to 0.0025
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 7294.836277
New scale = 1.0475
==============================
Iteration 4
Current scale = 1.0475
Pressure = -5829.465730
Step reduced to 0.00125
New scale = 1.0462500000000001
==============================
Iteration 5
Current scale = 1.0462500000000001
Pressure = 2436.405720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0462500000000001
==============================
Iteration 1
Current scale = 1.0462500000000001
Pressure = 10041.678250
New scale = 1.0562500000000001
==============================
Iteration 2
Current scale = 1.0562500000000001
Pressure = -25600.107510
Step reduced to 0.005
New scale = 1.0512500000000002
==============================
Iteration 3
Current scale = 1.0512500000000002
Pressure = -5865.749020
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = -3879.030760
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 5003.837540
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = -28633.917539
Step reduced to 0.005
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 324.706063
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -3180.750140
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -8738.152120
Step reduced to 0.005
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 11074.487210
Step reduced to 0.0025
New scale = 1.0525000000000002
==============================
Iteration 3
Current scale = 1.0525000000000002
Pressure = 5613.827440
New scale = 1.0550000000000002
==============================
Iteration 4
Current scale = 1.0550000000000002
/projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps
['Nb', 'N']
elements: ['Nb', 'N']
counts: [60, 60]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 0 | 3 | 3
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2634.78 K
Uncertainty = 268.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2636.1606145067703 273.76337582444825
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 3 3
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = -1132.647000
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2779.36 K
Uncertainty = 9212.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2779.3590520720004 9206.8025868203658
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0550000000000002
==============================
Iteration 1
Current scale = 1.0550000000000002
Pressure = 9377.004040
New scale = 1.0650000000000002
==============================
Iteration 2
Current scale = 1.0650000000000002
Pressure = 5801.181430
New scale = 1.0750000000000002
==============================
Iteration 3
Current scale = 1.0750000000000002
Pressure = -32724.606980
Step reduced to 0.005
New scale = 1.0700000000000003
==============================
Iteration 4
Current scale = 1.0700000000000003
Pressure = -20709.451121
New scale = 1.0650000000000004
==============================
Iteration 5
Current scale = 1.0650000000000004
Pressure = -14009.665847
New scale = 1.0600000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2785.08 K
Uncertainty = 8986.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2785.0791247617026 9018.5262575624165
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 1108.091790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 3677.026680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 3414.532492
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.89 K
Uncertainty = 110.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2719.4397092834038 110.34180256147393
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
current fit
1 2719.4397092834038 110.34180256147393
possibilities:
current fit
0 2719.4397092834038 110.34180256147393
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 -10.098274 0.129792 1008.315032 11.135782 4289.873628 -0.00000022 down 3.120e-11
1500/1 -9.997844 0.192839 1498.110430 11.284294 8163.217507 -0.00000271 down 3.270e-08
2000/1 -9.805312 0.256115 1989.685380 12.393435 10131.095603 -0.00000311 down 1.640e-08
2400/1 -9.719547 0.312202 2425.407805 12.781258 -5273.856520 -0.00001298 down 2.550e-07
2400/2 -9.712051 0.314964 2446.863025 12.963123 -11770.660430 -0.00000394 down 9.190e-07
2400/3 -9.727186 0.306330 2379.791380 12.882844 -10535.822187 -0.00001176 down 3.580e-07
2400/4 -9.687171 0.315341 2449.788465 12.811636 17130.139290 -0.00000438 down 2.010e-06
2800/1 -9.390964 0.354481 2753.861200 14.484100 -4569.281795 0.00001892 up 4.190e-05
2800/2 -9.582683 0.360829 2803.175370 13.572627 -16828.302578 -0.00000366 down 1.110e-05
2800/3 -9.578995 0.355433 2761.255985 13.448754 -6965.538692 0.00000249 up 2.120e-05
2800/4 -9.614635 0.357214 2775.091550 13.333935 -5988.153820 -0.00000556 down 2.970e-06
3200/1 -9.427937 0.412119 3201.632795 14.014576 14294.418363 0.00001576 up 2.220e-05
3200/2 -9.395380 0.406568 3158.506075 14.137167 -999.660545 0.00001750 up 3.140e-05
3200/3 -9.418884 0.407347 3164.556675 14.072531 -2074.666183 0.00001794 up 3.500e-05
3200/4 -9.389833 0.407198 3163.398720 14.120232 17120.103735 0.00002125 up 2.660e-05
500/1 -10.164097 0.063301 491.767041 11.028380 88.359179 -0.00000005 down 3.250e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.33 K
Uncertainty = 110.44 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/371d5fa6-24d4-417b-b135-db615952b515/NbN/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 65
Total wall time = 47:17:55
Total seconds = 170275
Total GPU hours = 47.30
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2719.3346270770985
STD_LMP = 110.436138352185
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.70466767
PBE_energy_eV_per_atom = -9.85078036
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.51146486
PBE_energy_eV_per_atom = -9.66430691
DH_LMP_raw_PBE = 0.19320281 eV/atom
DH_LMP_PBE = 0.10842903 eV/atom
DH_PBE = 0.10169967 eV/atom
Cp_solid_PBE = 2.42036184e-04 eV/atom/K
Cp_liquid_PBE = 2.87799913e-04 eV/atom/K
Cp_avg_PBE = 2.64918049e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.18647344 eV/atom
MT_PBE = 2550.56630499 K
Nb1 N1 1.0 2.9720474900000000 0.0000000800000000 0.0000000000000000 -1.4860246800000001 2.5738686000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 2.8996748700000001 Nb N 1 1 direct 0.3333330500000000 0.6666669400000000 0.5000000000000000 Nb -0.0000000500000000 0.0000000600000000 -0.0000000000000000 N
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