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:
14.939676284800001 0.0000000000000000 0.0000000000000000
0.0000000000000000 -3.0818170659000002 14.618355963200001
1.4939698023000001 -14.484552792200001 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.940 14.940 14.561 78.159 84.111 90.000
In UNIT-cell, number of atoms: 30 30 60 total: 120
Inverse Matrix is:
6.6935854628752900E-002 -0.0000000000000000 0.0000000000000000
6.9039166718595597E-003 0.0000000000000000 -6.9039066262266968E-002
1.4554720294436454E-003 6.8407145271149702E-002 -1.4554699116403256E-002
In SUPER-cell, number of atoms: 60 60 120 total: 240
POSCAR_STRCT atoms = 240
Accepted radius = 11 with 240 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [60, 60, 120]
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 = -10606.825420
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 17634.948000
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3361.241986
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 26112.801400
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -30978.266500
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -3190.580260
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 19996.865170
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -34602.030800
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -8475.727428
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 19998.940230
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 5232.990730
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 15277.797700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -36227.827100
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -10622.562456
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 15392.339700
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 5
Current scale = 1.0100000000000002
Pressure = 2634.049220
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 = 6614.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.7413231794862
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: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 38043.376050
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -6136.452797
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 13923.486800
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 5357.573270
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -5520.852210
Step reduced to 0.00125
New scale = 1.0187500000000003
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 = 9746.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.4456392504362
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 44676.231120
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = 2094.180230
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 = 12746.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12749.934688865647
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 76245.001500
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = 43543.762900
New scale = 1.0487500000000003
==============================
Iteration 3
Current scale = 1.0487500000000003
Pressure = 12711.473500
New scale = 1.0587500000000003
==============================
Iteration 4
Current scale = 1.0587500000000003
Pressure = -8498.550940
Step reduced to 0.005
New scale = 1.0537500000000004
==============================
Iteration 5
Current scale = 1.0537500000000004
Pressure = -4804.405690
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 = 17712.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17703.654585620374
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: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = -31581.113800
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 2
Current scale = 1.0487500000000005
Pressure = -25149.990930
New scale = 1.0437500000000006
==============================
Iteration 3
Current scale = 1.0437500000000006
Pressure = -15507.410133
New scale = 1.0387500000000007
==============================
Iteration 4
Current scale = 1.0387500000000007
Pressure = 6207.781140
Step reduced to 0.0025
New scale = 1.0412500000000007
==============================
Iteration 5
Current scale = 1.0412500000000007
Pressure = 2405.257020
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/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 = 16688.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16721.272576746564
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: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = 4903.082690
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = -5274.594529
Step reduced to 0.005
New scale = 1.0362500000000008
==============================
Iteration 2
Current scale = 1.0362500000000008
Pressure = 16173.685900
Step reduced to 0.0025
New scale = 1.0387500000000007
==============================
Iteration 3
Current scale = 1.0387500000000007
Pressure = 28324.533200
New scale = 1.0412500000000007
==============================
Iteration 4
Current scale = 1.0412500000000007
Pressure = 3478.821099
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0412500000000007
==============================
Iteration 1
Current scale = 1.0412500000000007
Pressure = 13305.476800
New scale = 1.0512500000000007
==============================
Iteration 2
Current scale = 1.0512500000000007
Pressure = -9267.694147
Step reduced to 0.005
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = -12377.810906
New scale = 1.041250000000001
==============================
Iteration 4
Current scale = 1.041250000000001
Pressure = 5689.388460
Step reduced to 0.0025
New scale = 1.0437500000000008
==============================
Iteration 5
Current scale = 1.0437500000000008
Pressure = -227.490774
Converged!
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: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = -9612.708982
Step reduced to 0.005
New scale = 1.0487500000000005
==============================
Iteration 2
Current scale = 1.0487500000000005
Pressure = 24174.515700
Step reduced to 0.0025
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -9694.623075
Step reduced to 0.00125
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
/projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [60, 60, 120]
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/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out
Collected 11 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 4 | 0 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4109.42 K
Uncertainty = 12177.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4109.4238578883178 12179.777110664661
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 4 0 4
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
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
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = -2581.061880
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0537500000000004
==============================
Iteration 1
Current scale = 1.0537500000000004
Pressure = 9970.554700
New scale = 1.0637500000000004
==============================
Iteration 2
Current scale = 1.0637500000000004
Pressure = -21035.678318
Step reduced to 0.005
New scale = 1.0587500000000005
==============================
Iteration 3
Current scale = 1.0587500000000005
Pressure = -18319.757446
New scale = 1.0537500000000006
==============================
Iteration 4
Current scale = 1.0537500000000006
Pressure = 9236.077210
Step reduced to 0.0025
New scale = 1.0562500000000006
==============================
Iteration 5
Current scale = 1.0562500000000006
Pressure = 6246.862690
New scale = 1.0587500000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0587500000000005
==============================
Iteration 1
Current scale = 1.0587500000000005
Pressure = 11192.389400
New scale = 1.0687500000000005
==============================
Iteration 2
Current scale = 1.0687500000000005
Pressure = -12736.705830
Step reduced to 0.005
New scale = 1.0637500000000006
==============================
Iteration 3
Current scale = 1.0637500000000006
Pressure = -9132.161679
New scale = 1.0587500000000007
==============================
Iteration 4
Current scale = 1.0587500000000007
Pressure = -7809.136988
New scale = 1.0537500000000009
==============================
Iteration 5
Current scale = 1.0537500000000009
Pressure = 10496.649800
Step reduced to 0.0025
New scale = 1.0562500000000008
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.27 K
Uncertainty = 106.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4199.1735223560772 106.56426528450145
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 4 0 4
4400 0 4 4
current fit
1 4199.1735223560772 106.56426528450145
possibilities:
current fit
0 4199.1735223560772 106.56426528450145
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 -9.826873 0.128553 996.603495 13.076811 -2261.985207 0.00000043 up 3.880e-09
1500/1 -9.757199 0.193333 1498.813125 13.252459 -2657.106234 0.00000119 up 7.130e-09
2000/1 -9.685048 0.257827 1998.797550 13.415775 599.679628 0.00000019 up 4.020e-07
2800/1 -9.558401 0.361585 2803.186795 13.744803 -1006.301136 -0.00000052 down 6.180e-08
3600/1 -9.377113 0.460817 3572.474615 14.238736 -804.560319 0.00000344 up 1.620e-07
4000/1 -9.292469 0.522025 4046.988645 14.419486 8255.183919 0.00000035 up 2.420e-07
4000/2 -9.243506 0.520791 4037.426420 14.651550 -4120.200513 -0.00000528 down 9.570e-07
4000/3 -9.238899 0.511378 3964.450290 14.709354 -6942.811074 -0.00000661 down 1.700e-07
4000/4 -9.247802 0.522131 4047.813470 14.678348 -7062.766030 -0.00000803 down 9.310e-07
4400/1 -8.620748 0.553468 4290.755310 16.340675 38285.010500 0.00004929 up 5.870e-05
4400/2 -8.912422 0.561696 4354.541225 15.612425 12083.458684 0.00001684 up 1.470e-05
4400/3 -8.559520 0.561110 4350.000070 16.575387 37676.748000 0.00005129 up 1.140e-04
4400/4 -8.573940 0.571306 4429.043220 16.526118 39644.916600 0.00005290 up 1.540e-04
500/1 -9.894514 0.064183 497.580897 12.895731 837.451805 -0.00000008 down 2.020e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4198.88 K
Uncertainty = 106.62 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/05f9b8d7-e193-40da-a9eb-af19a519338c/C30N30Zr60/Dir_lammps/cost_table.out
Collected 68 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 68
Total wall time = 28:33:52
Total seconds = 102832
Total GPU hours = 28.56
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4198.878594457283
STD_LMP = 106.61953218642162
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.26837849
PBE_energy_eV_per_atom = -9.37006700
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.63950260
PBE_energy_eV_per_atom = -8.79273409
DH_LMP_raw_PBE = 0.62887589 eV/atom
DH_LMP_PBE = 0.55917180 eV/atom
DH_PBE = 0.50762882 eV/atom
Cp_solid_PBE = 1.74260218e-04 eV/atom/K
Cp_liquid_PBE = 1.74260218e-04 eV/atom/K
Cp_avg_PBE = 1.74260218e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.57733290 eV/atom
MT_PBE = 3811.83704718 K
global _chemical_name MyName
1.0
7.4698381424 0.0000000000 0.0000000000
-1.4939698023 14.4845527922 0.0000000000
0.0000000000 -3.0818170659 14.6183559632
C N Zr
30 30 60
Direct
0.699999988 0.000000000 0.949999988
0.300000012 0.000000000 0.050000001
0.899999976 0.000000000 0.150000006
0.966666996 0.833333015 0.966666996
0.166666999 0.833333015 0.166666999
0.433333009 0.666666985 0.183332995
0.300000012 0.000000000 0.550000012
0.500000000 0.000000000 0.750000000
0.033333000 0.666666985 0.283333004
0.633333027 0.666666985 0.383332998
0.100000001 0.500000000 0.100000001
0.766667008 0.333332986 0.016666999
0.433333009 0.166666999 0.933332980
0.166666999 0.833333015 0.666666985
0.233333007 0.666666985 0.483332992
0.833333015 0.666666985 0.583333015
0.433333009 0.666666985 0.683332980
0.899999976 0.500000000 0.400000006
0.566667020 0.333332986 0.316666991
0.033333000 0.166666999 0.033333000
0.366667002 0.833333015 0.866666973
0.033333000 0.666666985 0.783333004
0.100000001 0.500000000 0.600000024
0.699999988 0.500000000 0.699999988
0.166666999 0.333332986 0.416667014
0.766667008 0.333332986 0.516667008
0.300000012 0.500000000 0.800000012
0.633333027 0.166666999 0.633333027
0.233333007 0.166666999 0.733332992
0.833333015 0.166666999 0.833333015
0.500000000 0.000000000 0.250000000
0.566667020 0.833333015 0.066666998
0.100000001 0.000000000 0.349999994
0.699999988 0.000000000 0.449999988
0.766667008 0.833333015 0.266667008
0.233333007 0.666666985 0.983332992
0.833333015 0.666666985 0.083333001
0.500000000 0.500000000 0.000000000
0.899999976 0.000000000 0.649999976
0.366667002 0.833333015 0.366667002
0.966666996 0.833333015 0.466666996
0.566667020 0.833333015 0.566667020
0.699999988 0.500000000 0.200000003
0.100000001 0.000000000 0.850000024
0.766667008 0.833333015 0.766667008
0.300000012 0.500000000 0.300000012
0.500000000 0.500000000 0.500000000
0.366667002 0.333332986 0.116667002
0.966666996 0.333332986 0.216666996
0.633333027 0.166666999 0.133332998
0.633333027 0.666666985 0.883333027
0.233333007 0.166666999 0.233333007
0.833333015 0.166666999 0.333332986
0.433333009 0.166666999 0.433333009
0.899999976 0.500000000 0.899999976
0.366667002 0.333332986 0.616666973
0.966666996 0.333332986 0.716666996
0.566667020 0.333332986 0.816667020
0.033333000 0.166666999 0.533333004
0.166666999 0.333332986 0.916666985
0.266667008 0.833333015 0.016666999
0.866666973 0.833333015 0.116667002
0.466666996 0.833333015 0.216666996
0.066666998 0.833333015 0.316666991
0.533333004 0.666666985 0.033333000
0.133332998 0.666666985 0.133332998
0.666666985 0.833333015 0.416667014
0.266667008 0.833333015 0.516667008
0.733332992 0.666666985 0.233333007
0.333332986 0.666666985 0.333332986
0.800000012 0.500000000 0.050000001
0.400000006 0.500000000 0.150000006
0.000000000 0.500000000 0.250000000
0.066666998 0.333332986 0.066666998
0.866666973 0.833333015 0.616666973
0.466666996 0.833333015 0.716666996
0.066666998 0.833333015 0.816667020
0.933332980 0.666666985 0.433333009
0.533333004 0.666666985 0.533333004
0.133332998 0.666666985 0.633333027
0.600000024 0.500000000 0.349999994
0.200000003 0.500000000 0.449999988
0.666666985 0.333332986 0.166666999
0.266667008 0.333332986 0.266667008
0.333332986 0.166666999 0.083333001
0.000000000 0.000000000 0.000000000
0.666666985 0.833333015 0.916666985
0.733332992 0.666666985 0.733332992
0.333332986 0.666666985 0.833333015
0.800000012 0.500000000 0.550000012
0.400000006 0.500000000 0.649999976
0.000000000 0.500000000 0.750000000
0.866666973 0.333332986 0.366667002
0.466666996 0.333332986 0.466666996
0.066666998 0.333332986 0.566667020
0.933332980 0.166666999 0.183332995
0.533333004 0.166666999 0.283333004
0.133332998 0.166666999 0.383332998
0.600000024 0.000000000 0.100000001
0.200000003 0.000000000 0.200000003
0.933332980 0.666666985 0.933332980
0.600000024 0.500000000 0.850000024
0.200000003 0.500000000 0.949999988
0.666666985 0.333332986 0.666666985
0.266667008 0.333332986 0.766667008
0.733332992 0.166666999 0.483332992
0.333332986 0.166666999 0.583333015
0.800000012 0.000000000 0.300000012
0.400000006 0.000000000 0.400000006
0.000000000 0.000000000 0.500000000
0.866666973 0.333332986 0.866666973
0.466666996 0.333332986 0.966666996
0.933332980 0.166666999 0.683332980
0.533333004 0.166666999 0.783333004
0.133332998 0.166666999 0.883333027
0.600000024 0.000000000 0.600000024
0.200000003 0.000000000 0.699999988
0.733332992 0.166666999 0.983332992
0.800000012 0.000000000 0.800000012
0.400000006 0.000000000 0.899999976
No output files have been received yet.