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:
-9.2829169500000006 0.0000000000000000 6.6104225799999998
4.6414569599999993 -8.0392422299999993 6.6104225799999998
4.6414599900000013 8.0392422299999993 6.6104225799999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.396 11.396 11.396 89.730 89.730 89.730
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
-7.1816506627980406E-002 3.5908253313990203E-002 3.5908253313990203E-002
1.3533863577675297E-008 -6.2194923364189247E-002 6.2194909830325669E-002
5.0425419751808566E-002 5.0425419751808566E-002 5.0425419751808566E-002
In SUPER-cell, number of atoms: 54 108 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps
['Ta', 'B']
elements: ['Ta', 'B']
counts: [54, 108]
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 = -3991.216643
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 26053.203100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -48066.770500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -11821.024230
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 26053.190700
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 6864.811180
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 21761.742200
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -51299.315500
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -15058.187870
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 21760.250800
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 3226.115942
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 46017.096900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -32908.650900
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 2901.099000
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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 = 6612.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6612.2621240320377
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: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 81979.481900
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 27604.852900
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -39463.306700
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = -11156.438050
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = 14500.097200
Step reduced to 0.0025
New scale = 1.0250000000000006
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9736.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.2390061401657
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 93386.537200
New scale = 1.0350000000000006
==============================
Iteration 2
Current scale = 1.0350000000000006
Pressure = 48685.301200
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -6068.779751
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = 19311.246020
Step reduced to 0.0025
New scale = 1.0425000000000006
==============================
Iteration 5
Current scale = 1.0425000000000006
Pressure = -25142.085190
Step reduced to 0.00125
New scale = 1.0412500000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14290.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14306.942177237379
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = -40173.819400
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 2
Current scale = 1.0362500000000008
Pressure = -20555.382910
New scale = 1.0312500000000009
==============================
Iteration 3
Current scale = 1.0312500000000009
Pressure = 16138.958700
Step reduced to 0.0025
New scale = 1.0337500000000008
==============================
Iteration 4
Current scale = 1.0337500000000008
Pressure = -4059.645860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13767.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13769.984161294229
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0337500000000008
==============================
Iteration 1
Current scale = 1.0337500000000008
Pressure = -4831.191720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0337500000000008
==============================
Iteration 1
Current scale = 1.0337500000000008
Pressure = -8546.804756
Step reduced to 0.005
New scale = 1.028750000000001
==============================
Iteration 2
Current scale = 1.028750000000001
Pressure = 2880.953296
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.028750000000001
==============================
Iteration 1
Current scale = 1.028750000000001
Pressure = 22558.903140
New scale = 1.038750000000001
==============================
Iteration 2
Current scale = 1.038750000000001
Pressure = -21818.750450
Step reduced to 0.005
New scale = 1.033750000000001
==============================
Iteration 3
Current scale = 1.033750000000001
Pressure = 6258.477280
Step reduced to 0.0025
New scale = 1.036250000000001
==============================
Iteration 4
Current scale = 1.036250000000001
Pressure = 10484.287890
New scale = 1.038750000000001
==============================
Iteration 5
Current scale = 1.038750000000001
Pressure = -23216.644480
Step reduced to 0.00125
New scale = 1.037500000000001
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = 30366.868990
New scale = 1.0512500000000007
==============================
Iteration 2
Current scale = 1.0512500000000007
Pressure = -25263.978131
Step reduced to 0.005
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = -20612.448790
New scale = 1.041250000000001
==============================
Iteration 4
Current scale = 1.041250000000001
Pressure = 12428.880770
Step reduced to 0.0025
New scale = 1.0437500000000008
==============================
Iteration 5
Current scale = 1.0437500000000008
Pressure = 24429.805190
New scale = 1.0462500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = -17203.702480
Step reduced to 0.005
New scale = 1.041250000000001
==============================
Iteration 2
Current scale = 1.041250000000001
Pressure = 3062.410319
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = 955.732120
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 2
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3595.09 K
Uncertainty = 11531.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3595.0855444000008 11531.263672869549
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 1 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.041250000000001
==============================
Iteration 1
Current scale = 1.041250000000001
Pressure = 56006.820800
New scale = 1.051250000000001
==============================
Iteration 2
Current scale = 1.051250000000001
Pressure = 18756.144600
New scale = 1.061250000000001
==============================
Iteration 3
Current scale = 1.061250000000001
Pressure = -13571.188040
Step reduced to 0.005
New scale = 1.056250000000001
==============================
Iteration 4
Current scale = 1.056250000000001
Pressure = 12613.020700
Step reduced to 0.0025
New scale = 1.058750000000001
==============================
Iteration 5
Current scale = 1.058750000000001
Pressure = -10633.946458
Step reduced to 0.00125
New scale = 1.057500000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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
2800 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3598.50 K
Uncertainty = 11939.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3598.5026283531797 11939.345586531716
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.057500000000001
==============================
Iteration 1
Current scale = 1.057500000000001
Pressure = -18667.573130
Step reduced to 0.005
New scale = 1.052500000000001
==============================
Iteration 2
Current scale = 1.052500000000001
Pressure = -27067.059540
New scale = 1.0475000000000012
==============================
Iteration 3
Current scale = 1.0475000000000012
Pressure = 36569.479100
Step reduced to 0.0025
New scale = 1.0500000000000012
==============================
Iteration 4
Current scale = 1.0500000000000012
Pressure = -890.286680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0500000000000012
==============================
Iteration 1
Current scale = 1.0500000000000012
Pressure = 12278.412780
New scale = 1.0600000000000012
==============================
Iteration 2
Current scale = 1.0600000000000012
Pressure = -3702.512781
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0600000000000012
==============================
Iteration 1
Current scale = 1.0600000000000012
Pressure = -6582.444860
Step reduced to 0.005
New scale = 1.0550000000000013
==============================
Iteration 2
Current scale = 1.0550000000000013
Pressure = 14898.474630
Step reduced to 0.0025
New scale = 1.0575000000000012
==============================
Iteration 3
Current scale = 1.0575000000000012
Pressure = -6270.792350
Step reduced to 0.00125
New scale = 1.0562500000000012
==============================
Iteration 4
Current scale = 1.0562500000000012
Pressure = 1955.061560
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.11 K
Uncertainty = 135.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3608.2460367622780 136.48428555786853
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 4 4
current fit
1 3608.2460367622780 136.48428555786853
possibilities:
current fit
0 3608.2460367622780 136.48428555786853
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 -8.924824 0.130037 1009.121602 9.558287 -4177.173742 0.00000013 up 2.200e-09
1500/1 -8.855117 0.192224 1491.716985 9.681619 1959.314382 -0.00000052 down 3.500e-09
2000/1 -8.783610 0.257948 2001.753250 9.839699 -695.954230 -0.00000080 down 3.420e-09
2800/1 -8.655643 0.359159 2787.174410 10.098405 -3054.449590 -0.00000387 down 3.450e-08
3200/1 -8.519964 0.410690 3187.070390 10.385615 -5544.180994 -0.00000500 down 1.880e-07
3200/2 -8.516899 0.413532 3209.126100 10.383459 -4854.784857 -0.00000560 down 3.980e-07
3200/3 -8.561383 0.418384 3246.783590 10.348764 -15563.567180 -0.00000796 down 3.180e-08
3200/4 -8.546263 0.410592 3186.313445 10.241242 18369.337965 -0.00000323 down 1.380e-08
3600/1 -8.291182 0.457295 3548.738225 10.810626 24680.736595 0.00001823 up 6.200e-06
3600/2 -8.005620 0.456549 3542.949455 11.383826 39474.337350 0.00004717 up 3.460e-05
3600/3 -8.470146 0.471515 3659.091570 10.463941 3683.776439 -0.00000574 down 4.620e-08
3600/4 -8.447379 0.460694 3575.118275 10.540338 -6721.091967 -0.00001089 down 3.230e-07
4000/1 -7.810813 0.513051 3981.422310 12.275678 1258.262187 0.00001779 up 8.520e-05
4000/2 -7.835500 0.509370 3952.858545 12.002515 19577.349555 0.00003855 up 6.600e-05
4000/3 -7.833132 0.511268 3967.589385 12.040253 14794.394805 0.00002827 up 8.410e-05
4000/4 -7.827400 0.513960 3988.475050 12.088752 14292.134495 0.00002431 up 6.010e-05
500/1 -8.991773 0.064947 504.003735 9.401233 2637.442985 -0.00000011 down 1.200e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 | 1 | 0 | 1
3200 | 4 | 0 | 4
3600 | 2 | 2 | 4
4000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3608.05 K
Uncertainty = 136.31 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/47ebf727-db09-4a07-8c8e-1f886c099794/TaB2/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 76
Total wall time = 33:07:49
Total seconds = 119269
Total GPU hours = 33.13
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 3608.0483938686157
STD_LMP = 136.31205178123
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.51503148
PBE_energy_eV_per_atom = -8.53060868
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.91080190
PBE_energy_eV_per_atom = -7.96444857
DH_LMP_raw_PBE = 0.60422958 eV/atom
DH_LMP_PBE = 0.46962802 eV/atom
DH_PBE = 0.43155856 eV/atom
Cp_solid_PBE = 1.68251947e-04 eV/atom/K
Cp_liquid_PBE = 7.88031636e-04 eV/atom/K
Cp_avg_PBE = 2.52377921e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.56616012 eV/atom
MT_PBE = 3315.56913534 K
Ta1 B2 1.0 3.0943056499999999 0.0000000000000000 -0.0000000000000000 -1.5471523199999999 2.6797474100000001 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.3052112899999999 Ta B 1 2 direct -0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ta 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B
No output files have been received yet.