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:
-8.8452920000000006 6.6339690000000004 2.2113230000000001
0.0000000000000000 2.2113230000000001 -11.056615000000001
-6.6339690000000004 -8.8452920000000006 -2.2113230000000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.276 11.276 11.276 87.796 92.204 94.412
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-7.1943768093086849E-002 -3.4258937187184209E-003 -5.4814299499494734E-002
5.1388405780776317E-002 2.3981256031028946E-002 -6.8517874374368432E-002
1.0277681156155263E-002 -8.5647342967960532E-002 -1.3703574874873684E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps
['Ta', 'N']
elements: ['Ta', 'N']
counts: [66, 66]
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 = -12460.551790
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 25328.165530
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5980.257504
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -12460.690780
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -3245.656300
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 = 32918.824700
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -44480.093800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -5791.672014
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 33013.747100
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 12507.140647
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 = 39039.582500
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -31329.831500
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = 3868.972930
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 43879.301500
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -22422.959540
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 9071.467116
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = -8197.565020
Step reduced to 0.00125
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = 6265.262547
Step reduced to 0.000625
New scale = 1.0156250000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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 = 6628.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6634.6310399969097
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: 1.0156250000000002
==============================
Iteration 1
Current scale = 1.0156250000000002
Pressure = 101979.708200
New scale = 1.0256250000000002
==============================
Iteration 2
Current scale = 1.0256250000000002
Pressure = 45002.076480
New scale = 1.0356250000000002
==============================
Iteration 3
Current scale = 1.0356250000000002
Pressure = 30293.647000
New scale = 1.0456250000000002
==============================
Iteration 4
Current scale = 1.0456250000000002
Pressure = -7072.206750
Step reduced to 0.005
New scale = 1.0406250000000004
==============================
Iteration 5
Current scale = 1.0406250000000004
Pressure = -1825.278943
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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 = 9740.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.4070484356580
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: 1.0406250000000004
==============================
Iteration 1
Current scale = 1.0406250000000004
Pressure = 85762.202600
New scale = 1.0506250000000004
==============================
Iteration 2
Current scale = 1.0506250000000004
Pressure = 56207.332900
New scale = 1.0606250000000004
==============================
Iteration 3
Current scale = 1.0606250000000004
Pressure = 19438.300000
New scale = 1.0706250000000004
==============================
Iteration 4
Current scale = 1.0706250000000004
Pressure = 716.412900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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 = 14270.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14280.989858779267
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: 1.0706250000000004
==============================
Iteration 1
Current scale = 1.0706250000000004
Pressure = -30515.531400
Step reduced to 0.005
New scale = 1.0656250000000005
==============================
Iteration 2
Current scale = 1.0656250000000005
Pressure = -14912.601780
New scale = 1.0606250000000006
==============================
Iteration 3
Current scale = 1.0606250000000006
Pressure = 9829.361000
Step reduced to 0.0025
New scale = 1.0631250000000005
==============================
Iteration 4
Current scale = 1.0631250000000005
Pressure = -15723.005670
Step reduced to 0.00125
New scale = 1.0618750000000006
==============================
Iteration 5
Current scale = 1.0618750000000006
Pressure = 1398.306540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14392.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14378.933071996120
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0406250000000004
==============================
Iteration 1
Current scale = 1.0406250000000004
Pressure = 4052.593900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0406250000000004
==============================
Iteration 1
Current scale = 1.0406250000000004
Pressure = -8105.522745
Step reduced to 0.005
New scale = 1.0356250000000005
==============================
Iteration 2
Current scale = 1.0356250000000005
Pressure = -4033.860340
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0356250000000005
==============================
Iteration 1
Current scale = 1.0356250000000005
Pressure = 16393.403520
New scale = 1.0456250000000005
==============================
Iteration 2
Current scale = 1.0456250000000005
Pressure = -21156.236790
Step reduced to 0.005
New scale = 1.0406250000000006
==============================
Iteration 3
Current scale = 1.0406250000000006
Pressure = 15414.923870
Step reduced to 0.0025
New scale = 1.0431250000000005
==============================
Iteration 4
Current scale = 1.0431250000000005
Pressure = -8729.108690
Step reduced to 0.00125
New scale = 1.0418750000000006
==============================
Iteration 5
Current scale = 1.0418750000000006
Pressure = -13018.760080
New scale = 1.0406250000000006
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0618750000000006
==============================
Iteration 1
Current scale = 1.0618750000000006
Pressure = -12137.131020
Step reduced to 0.005
New scale = 1.0568750000000007
==============================
Iteration 2
Current scale = 1.0568750000000007
Pressure = 1608.672840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0568750000000007
==============================
Iteration 1
Current scale = 1.0568750000000007
Pressure = 7223.462620
New scale = 1.0668750000000007
==============================
Iteration 2
Current scale = 1.0668750000000007
Pressure = -11526.674050
Step reduced to 0.005
New scale = 1.0618750000000008
==============================
Iteration 3
Current scale = 1.0618750000000008
Pressure = 4940.101550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0618750000000008
==============================
Iteration 1
Current scale = 1.0618750000000008
Pressure = 15089.915500
New scale = 1.0718750000000008
==============================
Iteration 2
Current scale = 1.0718750000000008
Pressure = -12809.363760
Step reduced to 0.005
New scale = 1.066875000000001
==============================
Iteration 3
Current scale = 1.066875000000001
Pressure = -6445.132620
New scale = 1.061875000000001
==============================
Iteration 4
Current scale = 1.061875000000001
Pressure = -22687.969632
New scale = 1.0568750000000011
==============================
Iteration 5
Current scale = 1.0568750000000011
Pressure = 13731.097200
Step reduced to 0.0025
New scale = 1.059375000000001
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2703.24 K
Uncertainty = 441.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2704.7179405100705 435.67940707012752
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 2 2 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0156250000000002
==============================
Iteration 1
Current scale = 1.0156250000000002
Pressure = 36244.335400
New scale = 1.0256250000000002
==============================
Iteration 2
Current scale = 1.0256250000000002
Pressure = -12889.832270
Step reduced to 0.005
New scale = 1.0206250000000003
==============================
Iteration 3
Current scale = 1.0206250000000003
Pressure = 23812.372290
Step reduced to 0.0025
New scale = 1.0231250000000003
==============================
Iteration 4
Current scale = 1.0231250000000003
Pressure = 15199.616980
New scale = 1.0256250000000002
==============================
Iteration 5
Current scale = 1.0256250000000002
Pressure = -18471.408928
Step reduced to 0.00125
New scale = 1.0243750000000003
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2744.41 K
Uncertainty = 248.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2744.9107898790116 247.74054680267770
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 2 2 4
3200 0 4 4
3600 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 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: 1.0243750000000003
==============================
Iteration 1
Current scale = 1.0243750000000003
Pressure = 2805.511060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0243750000000003
==============================
Iteration 1
Current scale = 1.0243750000000003
Pressure = 9646.643830
New scale = 1.0343750000000003
==============================
Iteration 2
Current scale = 1.0343750000000003
Pressure = -36762.241700
Step reduced to 0.005
New scale = 1.0293750000000004
==============================
Iteration 3
Current scale = 1.0293750000000004
Pressure = -16125.325440
New scale = 1.0243750000000005
==============================
Iteration 4
Current scale = 1.0243750000000005
Pressure = -2314.538230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0243750000000005
==============================
Iteration 1
Current scale = 1.0243750000000005
Pressure = -4878.861330
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.22 K
Uncertainty = 113.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2798.8583818442748 114.03785409186349
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 2 2 4
3200 0 4 4
3600 0 1 1
current fit
1 2798.8583818442748 114.03785409186349
possibilities:
current fit
0 2798.8583818442748 114.03785409186349
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 -10.853021 0.128081 994.642031 11.088222 -2627.203303 0.00000003 up 5.420e-09
1500/1 -10.787518 0.194033 1506.813150 11.270171 171.531197 -0.00000005 down 3.110e-08
2000/1 -10.711778 0.255786 1986.373365 11.478414 2477.261866 -0.00000032 down 6.610e-08
2400/1 -10.655146 0.306809 2382.603190 11.640070 10326.655748 -0.00000312 down 2.100e-07
2400/2 -10.650707 0.306674 2381.555345 11.654431 9261.241655 -0.00000259 down 4.240e-08
2400/3 -10.624093 0.307901 2391.080205 11.799703 287.240635 -0.00000134 down 1.490e-07
2400/4 -10.628108 0.306999 2384.076350 11.784758 -446.442860 0.00000058 up 2.420e-07
2800/1 -10.496603 0.357501 2776.265770 12.373378 -2987.988807 0.00000327 up 3.340e-07
2800/2 -10.440708 0.359756 2793.775950 12.958201 8438.274655 0.00000655 up 7.590e-07
2800/3 -10.393279 0.358477 2783.846250 13.119578 33591.485600 0.00002048 up 5.460e-06
2800/4 -10.410274 0.357758 2778.260770 13.094876 21695.072065 0.00001507 up 9.780e-06
3200/1 -10.229068 0.409163 3177.459240 14.519640 -2571.909549 0.00001516 up 4.180e-05
3200/2 -10.249057 0.411896 3198.680455 14.330373 5625.539498 0.00001527 up 3.000e-05
3200/3 -10.226986 0.410100 3184.738595 14.587662 -5082.050181 0.00001546 up 4.840e-05
3200/4 -10.230653 0.414772 3221.014580 14.565726 -5372.458398 0.00001072 up 5.460e-05
3600/1 -10.146075 0.457166 3550.235055 14.768013 5335.929460 0.00001292 up 8.260e-05
500/1 -10.926185 0.064231 498.798242 10.907637 1139.529112 -0.00000046 down 4.810e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/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
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 2 | 2 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2799.30 K
Uncertainty = 113.40 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cdc79075-bffb-4ad2-95d0-ef18cbf73dc7/TaN/Dir_lammps/cost_table.out
Collected 78 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 78
Total wall time = 23:09:43
Total seconds = 83383
Total GPU hours = 23.16
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2799.303371733215
STD_LMP = 113.39783520304942
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.57804362
PBE_energy_eV_per_atom = -10.55488043
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -10.27913668
PBE_energy_eV_per_atom = -10.27783670
DH_LMP_raw_PBE = 0.29890694 eV/atom
DH_LMP_PBE = 0.17327726 eV/atom
DH_PBE = 0.15141405 eV/atom
Cp_solid_PBE = 1.86840237e-04 eV/atom/K
Cp_liquid_PBE = 2.84271070e-04 eV/atom/K
Cp_avg_PBE = 2.35555653e-04 eV/atom/K
DeltaT_PBE = 533.33 K
DH_raw_PBE = 0.27704373 eV/atom
MT_PBE = 2446.10198555 K
Ta1 N1 1.0 -2.2113230000000001 -2.2113230000000001 0.0000000000000000 -2.2113230000000001 0.0000000000000000 -2.2113230000000001 0.0000000000000000 -2.2113230000000001 -2.2113230000000001 Ta N 1 1 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Ta 0.0000000000000000 0.0000000000000000 0.0000000000000000 N
No output files have been received yet.