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:
-3.7879002156000001 -1.4483394785999999 10.838378157299999
-5.6818490887999999 -8.2555359675000002 0.0000000000000000
11.995013627799999 -8.2555359675000002 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.572 10.022 14.561 90.000 101.460 73.221
In UNIT-cell, number of atoms: 27 3 30 total: 60
Inverse Matrix is:
0.0000000000000000 -5.6571124414567034E-002 5.6571124414567034E-002
0.0000000000000000 -8.2195924160959194E-002 -3.8934915064592276E-002
9.2264726833365507E-002 -3.0754912909593472E-002 1.4568120570358469E-002
In SUPER-cell, number of atoms: 54 6 60 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [54, 6, 60]
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 = -7128.333390
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 21212.726500
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6870.904220
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -7128.335280
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -188.467872
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 = 20305.837990
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -34518.603700
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -6980.124590
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 20305.827460
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 6520.728140
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 = 15762.239500
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -36608.472300
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -12071.620980
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 15762.249260
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 1763.770310
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 22383.824010
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -27942.558910
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -2570.518808
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 6611.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6626.8320095202644
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 26552.846000
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -16057.668297
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 4711.842720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 9749.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9730.3350326348791
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: 1.0162500000000003
==============================
Iteration 1
Current scale = 1.0162500000000003
Pressure = 46379.401400
New scale = 1.0262500000000003
==============================
Iteration 2
Current scale = 1.0262500000000003
Pressure = 3576.529650
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 12781.06 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12772.782225840358
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 43100.737700
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 1244.702140
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 17752.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17702.117945461268
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: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = -8395.820109
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 2
Current scale = 1.0312500000000004
Pressure = 5149.364237
Step reduced to 0.0025
New scale = 1.0337500000000004
==============================
Iteration 3
Current scale = 1.0337500000000004
Pressure = -5556.519644
Step reduced to 0.00125
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -423.264975
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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 = 16699.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16703.469660552186
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -4323.996930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -1358.706550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -2302.788100
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: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 4622.650909
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 4660.964940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 35555.761300
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = 2906.523170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/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
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4364.93 K
Uncertainty = 12342.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4364.9265800319072 12346.163117991722
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 1 3 4
=== 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: 1 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 1
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1000 ...
Using closest available scale or default: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 9523.666540
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -18751.926350
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = 2309.623000
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 1 | 3 | 4
5000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4386.27 K
Uncertainty = 13347.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4386.2659630651560 13287.846767852317
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 1 3 4
5000 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 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
next job: 4 MD duplicate(s) at 5000.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Start running job (temp, id) 5000 1100 ...
Using scale from current temperature folder: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 5268.265480
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -22817.893380
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = -37085.687630
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = -15004.752940
New scale = 1.0462500000000008
==============================
Iteration 5
Current scale = 1.0462500000000008
Pressure = 10803.337120
Step reduced to 0.0025
New scale = 1.0487500000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1200 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 4955.057870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 5000 1300 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = 32360.267000
New scale = 1.0587500000000007
==============================
Iteration 2
Current scale = 1.0587500000000007
Pressure = 969.758830
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
5000, 5000, 4
Adaptive temp step = 100
5000
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4326.58 K
Uncertainty = 121.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4326.9019376537599 121.37755242223629
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 1 3 4
5000 0 4 4
current fit
1 4326.9019376537599 121.37755242223629
possibilities:
current fit
0 4326.9019376537599 121.37755242223629
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 -9.624105 0.126734 984.555343 13.421089 -2391.980323 0.00000032 up 2.690e-09
1500/1 -9.558932 0.194904 1514.150800 13.568801 -1009.610836 -0.00000073 down 2.710e-08
2000/1 -9.479769 0.253174 1966.831565 13.747325 -220.057805 0.00000123 up 9.480e-10
2800/1 -9.352081 0.358613 2785.956940 14.111501 -4144.361447 0.00000037 up 5.070e-07
3600/1 -9.202131 0.468236 3637.591820 14.559199 -9482.946775 -0.00000094 down 2.250e-07
4000/1 -8.950656 0.512094 3978.306905 15.157882 8597.469813 0.00002181 up 3.710e-08
4000/2 -8.965351 0.505651 3928.253260 15.124712 6447.668620 0.00001813 up 1.060e-06
4000/3 -9.027401 0.514220 3994.823985 15.031363 -1597.610998 0.00000622 up 1.440e-07
4000/4 -8.962973 0.512153 3978.766440 15.155456 2723.828867 0.00001866 up 2.740e-06
4400/1 -8.783547 0.547932 4256.721375 15.645121 6599.155717 0.00002400 up 3.790e-06
4400/2 -8.435668 0.542577 4215.122970 16.051268 47723.281600 0.00009029 up 8.060e-05
4400/3 -8.686582 0.559949 4350.081060 15.857144 19925.272130 0.00004161 up 1.370e-06
4400/4 -8.386534 0.547705 4254.955835 16.174456 43511.700300 0.00007380 up 1.400e-04
500/1 -9.694897 0.065743 510.735596 13.243896 229.254503 -0.00000025 down 1.520e-10
5000/1 -8.212542 0.640373 4974.867830 17.218176 25253.771535 0.00001972 up 1.710e-04
5000/2 -8.219818 0.636542 4945.107770 17.185353 28298.599050 0.00002257 up 2.240e-04
5000/3 -8.218754 0.641127 4980.725150 17.371543 25171.214300 0.00001675 up 2.060e-04
5000/4 -8.198845 0.647698 5031.775900 17.637557 20733.707435 0.00001559 up 1.420e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 11
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 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 1 | 3 | 4
5000 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4326.25 K
Uncertainty = 121.83 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/215ee0f7-48e6-4043-b0d1-65a48aedb6be/C27N3Zr30/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 65
Total wall time = 15:33:30
Total seconds = 56010
Total GPU hours = 15.56
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4326.2513779579285
STD_LMP = 121.83301775490808
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.90089625
PBE_energy_eV_per_atom = -9.00678096
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.45858222
PBE_energy_eV_per_atom = -8.60367211
DH_LMP_raw_PBE = 0.44231403 eV/atom
DH_LMP_PBE = 0.33207809 eV/atom
DH_PBE = 0.29287292 eV/atom
Cp_solid_PBE = 2.36451109e-04 eV/atom/K
Cp_liquid_PBE = 4.52523495e-04 eV/atom/K
Cp_avg_PBE = 3.44487302e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.40310885 eV/atom
MT_PBE = 3815.49369860 K
global _chemical_name MyName
1.0
8.8384313583 0.0000000000 0.0000000000
-3.1565822695 8.2555359675 0.0000000000
-3.7879002156 -1.4483394786 10.8383781573
C N Zr
27 3 30
Direct
0.666666985 0.166666999 0.750000000
0.000000000 0.500000000 0.750000000
0.066666998 0.166666999 0.850000024
0.333332986 0.833333015 0.750000000
0.400000006 0.500000000 0.850000024
0.466666996 0.166666999 0.949999988
0.733332992 0.833333015 0.850000024
0.800000012 0.500000000 0.949999988
0.866666973 0.166666999 0.050000001
0.133332998 0.833333015 0.949999988
0.200000003 0.500000000 0.050000001
0.266667008 0.166666999 0.150000006
0.533333004 0.833333015 0.050000001
0.600000024 0.500000000 0.150000006
0.666666985 0.166666999 0.250000000
0.933332980 0.833333015 0.150000006
0.000000000 0.500000000 0.250000000
0.066666998 0.166666999 0.349999994
0.333332986 0.833333015 0.250000000
0.466666996 0.166666999 0.449999988
0.733332992 0.833333015 0.349999994
0.800000012 0.500000000 0.449999988
0.866666973 0.166666999 0.550000012
0.266667008 0.166666999 0.649999976
0.533333004 0.833333015 0.550000012
0.600000024 0.500000000 0.649999976
0.933332980 0.833333015 0.649999976
0.400000006 0.500000000 0.349999994
0.133332998 0.833333015 0.449999988
0.200000003 0.500000000 0.550000012
0.000000000 0.000000000 0.000000000
0.333332986 0.333332986 0.000000000
0.400000006 0.000000000 0.100000001
0.666666985 0.666666985 0.000000000
0.733332992 0.333332986 0.100000001
0.800000012 0.000000000 0.200000003
0.066666998 0.666666985 0.100000001
0.133332998 0.333332986 0.200000003
0.200000003 0.000000000 0.300000012
0.466666996 0.666666985 0.200000003
0.533333004 0.333332986 0.300000012
0.600000024 0.000000000 0.400000006
0.866666973 0.666666985 0.300000012
0.933332980 0.333332986 0.400000006
0.000000000 0.000000000 0.500000000
0.266667008 0.666666985 0.400000006
0.333332986 0.333332986 0.500000000
0.400000006 0.000000000 0.600000024
0.666666985 0.666666985 0.500000000
0.733332992 0.333332986 0.600000024
0.800000012 0.000000000 0.699999988
0.066666998 0.666666985 0.600000024
0.133332998 0.333332986 0.699999988
0.200000003 0.000000000 0.800000012
0.466666996 0.666666985 0.699999988
0.533333004 0.333332986 0.800000012
0.600000024 0.000000000 0.899999976
0.866666973 0.666666985 0.800000012
0.933332980 0.333332986 0.899999976
0.266667008 0.666666985 0.899999976
No output files have been received yet.