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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.657164180000001
-7.9188089700000006 8.2294698799999999 0.0000000000000000
7.9188180300000006 8.2294699300000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.657 11.421 11.421 87.796 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002
0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002
-9.3833592418203687E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
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 = -1982.434676
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 = 20505.159200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -36706.431300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8673.985210
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 20505.210400
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5670.130836
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 = 17920.609160
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -40320.322000
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -11431.030910
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 17920.438080
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 2657.064132
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 = 25610.984900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -31310.509100
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -5247.136345
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 25601.284700
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 9416.606440
New scale = 1.0125000000000004
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 = 6624.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.9001932979154
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 = 41889.958500
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 3835.194220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 = 9754.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9749.5768837429387
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 81537.381000
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 34405.620000
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -28891.865000
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 4
Current scale = 1.0375000000000005
Pressure = 4233.466000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12738.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12757.218254730225
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 45453.190000
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 23425.549000
New scale = 1.0575000000000006
==============================
Iteration 3
Current scale = 1.0575000000000006
Pressure = -30237.104300
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = 16163.602000
Step reduced to 0.0025
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = 1328.479440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17726.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17716.780318128567
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -55544.429000
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -21829.188000
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = 6321.484250
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = -1807.969000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16732.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16672.086389054992
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = -15879.285000
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = 2249.019750
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -135.569000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -12117.067000
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 44649.608000
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 13386.660000
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 30874.965457
New scale = 1.0450000000000008
==============================
Iteration 5
Current scale = 1.0450000000000008
Pressure = 7716.668550
New scale = 1.0475000000000008
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -41404.540000
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -7084.373400
New scale = 1.0450000000000008
==============================
Iteration 3
Current scale = 1.0450000000000008
Pressure = 11369.223000
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = -173.214170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 54368.855173
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = -20750.312533
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 3
Current scale = 1.0525000000000009
Pressure = 5372.570224
Step reduced to 0.0025
New scale = 1.0550000000000008
==============================
Iteration 4
Current scale = 1.0550000000000008
Pressure = 6175.755750
New scale = 1.0575000000000008
==============================
Iteration 5
Current scale = 1.0575000000000008
Pressure = -33365.288000
Step reduced to 0.00125
New scale = 1.0562500000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0562500000000008
==============================
Iteration 1
Current scale = 1.0562500000000008
Pressure = 2410.842660
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 | 1 | 0 | 1
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.16 K
Uncertainty = 1147.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.1561966164236 1147.7088249188992
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 3 1 4
4400 0 4 4
=== Find next job to run ===
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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 13159.601000
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = -24667.991060
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 3
Current scale = 1.0425000000000006
Pressure = -16499.423680
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = 26055.699875
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 5
Current scale = 1.0400000000000007
Pressure = -15555.036250
Step reduced to 0.00125
New scale = 1.0387500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = -4722.343100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0387500000000007
==============================
Iteration 1
Current scale = 1.0387500000000007
Pressure = -7204.990600
Step reduced to 0.005
New scale = 1.0337500000000008
==============================
Iteration 2
Current scale = 1.0337500000000008
Pressure = 33578.701000
Step reduced to 0.0025
New scale = 1.0362500000000008
==============================
Iteration 3
Current scale = 1.0362500000000008
Pressure = 17851.764943
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = -4904.320359
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
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 | 4 | 0 | 4
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4096.43 K
Uncertainty = 155.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4095.7386527128911 155.09147803833844
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 3 1 4
4400 0 4 4
current fit
1 4095.7386527128911 155.09147803833844
possibilities:
current fit
0 4095.7386527128911 155.09147803833844
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 -8.226811 0.128099 994.703557 10.576398 -5289.349860 0.00000061 up 1.230e-09
1500/1 -8.160311 0.194276 1508.574500 10.685608 82.064683 0.00000012 up 3.110e-08
2000/1 -8.088223 0.260063 2019.415015 10.842935 -1086.363639 -0.00000014 down 2.470e-09
2800/1 -7.968706 0.367222 2851.511660 11.048575 5452.691739 -0.00000210 down 1.200e-08
3600/1 -7.736149 0.468488 3637.856425 11.628088 -12299.088174 -0.00001307 down 1.610e-08 P1 (1)
3600/2 -7.759414 0.463419 3598.495740 11.440735 9418.758995 -0.00000530 down 3.630e-09
3600/3 -7.794817 0.467527 3630.394385 11.363669 12490.904460 -0.00000667 down 1.720e-07 P1 (1)
3600/4 -7.742147 0.468274 3636.188950 11.483683 6137.959630 -0.00000409 down 1.050e-07 P1 (1)
4000/1 -7.529762 0.513598 3988.141140 12.154159 -24834.054550 -0.00001169 down 8.890e-07 P1 (1)
4000/2 -7.242608 0.506306 3931.513960 12.825439 -3764.794123 0.00002345 up 1.550e-05 P1 (1)
4000/3 -7.649610 0.520289 4040.093805 11.814430 -10547.545155 -0.00000981 down 3.220e-08 P1 (1)
4000/4 -7.554955 0.519825 4036.488900 12.113120 -23513.354150 -0.00001303 down 4.210e-08 P1 (1)
4400/1 -6.899582 0.557657 4330.258390 13.376961 36273.345200 0.00005993 up 1.080e-04 P1 (1)
4400/2 -6.884364 0.561622 4361.045965 13.540433 29304.230245 0.00005231 up 1.220e-04 P1 (1)
4400/3 -6.876485 0.551630 4283.459875 13.600092 25069.296550 0.00002983 up 1.220e-04 P1 (1)
4400/4 -6.868247 0.561410 4359.399235 13.782563 16875.946640 0.00001937 up 1.220e-04 P1 (1)
500/1 -8.294487 0.064160 498.211164 10.410366 1911.804001 -0.00000011 down 1.280e-08
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 5
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 | 4 | 0 | 4
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4095.25 K
Uncertainty = 154.20 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9ab45e87-bab1-4404-8c6d-c72a282d7b10/ZrB2/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 = 21:37:52
Total seconds = 77872
Total GPU hours = 21.63
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4095.245677612574
STD_LMP = 154.20294124386203
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.68739746
PBE_energy_eV_per_atom = -7.68547120
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.93840867
PBE_energy_eV_per_atom = -7.02782801
DH_LMP_raw_PBE = 0.74898879 eV/atom
DH_LMP_PBE = 0.59148390 eV/atom
DH_PBE = 0.50013830 eV/atom
Cp_solid_PBE = 1.91412202e-04 eV/atom/K
Cp_liquid_PBE = 9.12882639e-04 eV/atom/K
Cp_avg_PBE = 2.87118303e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.65764320 eV/atom
MT_PBE = 3462.79791886 K
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
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