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:
0.0000000000000000 0.0000000000000000 -9.4257320000000000
0.0000000000000000 9.4257320000000000 0.0000000000000000
9.4257320000000000 0.0000000000000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.426 9.426 9.426 90.000 90.000 90.000
In UNIT-cell, number of atoms: 16 16 32 total: 64
Inverse Matrix is:
0.0000000000000000 -0.0000000000000000 0.10609255599459012
0.0000000000000000 0.10609255599459012 -0.0000000000000000
-0.10609255599459012 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 16 16 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps
['C', 'N', 'Nb']
elements: ['C', 'N', 'Nb']
counts: [16, 16, 32]
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 = -48208.880200
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -14190.866680
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 21221.984900
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 3067.139501
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9924999999999999
==============================
Iteration 1
Current scale = 0.9924999999999999
Pressure = 29342.990900
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -37130.753200
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -6173.198192
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 29343.617700
Step reduced to 0.0025
New scale = 0.9949999999999999
==============================
Iteration 5
Current scale = 0.9949999999999999
Pressure = 12057.810040
New scale = 0.9974999999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 23848.549900
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -39780.670100
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -6924.204730
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 23844.879200
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 8318.523453
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 33118.598200
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -34034.265600
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 2685.721170
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 6626.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6612.0422322818658
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: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 58025.321200
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 12677.455400
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -57843.035190
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -29989.330700
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 1233.092280
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 9723.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9747.4095241616542
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 44064.770800
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 19074.914438
New scale = 1.0375000000000003
==============================
Iteration 3
Current scale = 1.0375000000000003
Pressure = -42373.964900
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -24714.273600
New scale = 1.0275000000000005
==============================
Iteration 5
Current scale = 1.0275000000000005
Pressure = 16268.160230
Step reduced to 0.0025
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 12740.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12773.819998588642
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 86569.584100
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 39745.948300
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 7523.408430
New scale = 1.0600000000000005
==============================
Iteration 4
Current scale = 1.0600000000000005
Pressure = -35212.292350
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = -14145.834140
New scale = 1.0500000000000007
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 = 17716.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17703.350393941186
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: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -39434.739590
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -14109.503390
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 13523.937600
Step reduced to 0.0025
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = -1786.458802
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17720.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17744.051693520647
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 0 1 1
4400 0 1 1
=== 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
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -3585.380502
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 14647.544390
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -16052.412045
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -22986.065520
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = -1277.342040
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 12910.940420
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -32470.943710
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -31356.604310
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = -18033.138590
New scale = 1.025000000000001
==============================
Iteration 5
Current scale = 1.025000000000001
Pressure = 31835.005700
Step reduced to 0.0025
New scale = 1.027500000000001
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -15076.923220
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 14666.756560
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -9276.732966
Step reduced to 0.00125
New scale = 1.038750000000001
==============================
Iteration 4
Current scale = 1.038750000000001
Pressure = 19001.041360
Step reduced to 0.000625
New scale = 1.039375000000001
==============================
Iteration 5
Current scale = 1.039375000000001
Pressure = 2579.209425
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.039375000000001
==============================
Iteration 1
Current scale = 1.039375000000001
Pressure = 37071.919000
New scale = 1.049375000000001
==============================
Iteration 2
Current scale = 1.049375000000001
Pressure = -7829.723190
Step reduced to 0.005
New scale = 1.0443750000000012
==============================
Iteration 3
Current scale = 1.0443750000000012
Pressure = -3936.933330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0443750000000012
==============================
Iteration 1
Current scale = 1.0443750000000012
Pressure = -22533.961260
Step reduced to 0.005
New scale = 1.0393750000000013
==============================
Iteration 2
Current scale = 1.0393750000000013
Pressure = 15717.264420
Step reduced to 0.0025
New scale = 1.0418750000000012
==============================
Iteration 3
Current scale = 1.0418750000000012
Pressure = 16876.955880
New scale = 1.0443750000000012
==============================
Iteration 4
Current scale = 1.0443750000000012
Pressure = 12490.367330
New scale = 1.046875000000001
==============================
Iteration 5
Current scale = 1.046875000000001
Pressure = -17363.439020
Step reduced to 0.00125
New scale = 1.0456250000000011
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3988.55 K
Uncertainty = 12455.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3988.5506708150733 12423.451150734938
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 1 3 4
4400 0 1 1
=== 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 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
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: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 7345.078100
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -5640.711900
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 17211.010430
Step reduced to 0.0025
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = -2005.450940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 8585.435670
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = 3732.489490
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0675000000000008
==============================
Iteration 1
Current scale = 1.0675000000000008
Pressure = -21269.619070
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 2
Current scale = 1.0625000000000009
Pressure = -942.742300
Converged!
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/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3916.80 K
Uncertainty = 116.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3916.5707901180135 116.29894000758415
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 1 3 4
4400 0 4 4
current fit
1 3916.5707901180135 116.29894000758415
possibilities:
current fit
0 3916.5707901180135 116.29894000758415
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 -9.999593 0.125149 975.815465 11.609702 363.439757 0.00000074 up 1.830e-09
1500/1 -9.936433 0.190943 1488.830255 11.779336 -3918.789885 0.00000189 up 1.280e-08
2000/1 -9.874312 0.256676 2001.365480 11.915512 2302.353243 0.00000011 up 2.800e-10
2800/1 -9.762246 0.356581 2780.348645 12.102132 16349.513255 -0.00000317 down 5.600e-08
3600/1 -9.586347 0.457152 3564.533400 12.571308 11310.435334 -0.00000541 down 8.560e-08
3600/2 -9.591147 0.465213 3627.379985 12.613430 7021.602365 -0.00000455 down 1.700e-07
3600/3 -9.557062 0.460343 3589.414180 12.645581 11143.467222 0.00000164 up 1.040e-07
3600/4 -9.572448 0.469538 3661.106955 12.775976 -13831.366366 -0.00000685 down 2.900e-08
4000/1 -9.013029 0.498931 3890.289935 14.039408 35821.929245 0.00005340 up 6.450e-05
4000/2 -8.997696 0.514415 4011.023775 14.339491 25474.757425 0.00004990 up 8.190e-05
4000/3 -9.340008 0.505938 3944.924055 13.496974 -14478.465210 -0.00001171 down 3.310e-07
4000/4 -8.967681 0.506247 3947.332530 14.756432 16583.608066 0.00001380 up 1.180e-04
4400/1 -8.859639 0.549893 4287.655095 15.218108 14906.679251 0.00001898 up 1.330e-04
4400/2 -8.863957 0.567330 4423.614475 15.327987 10909.451738 0.00001125 up 1.250e-04
4400/3 -8.853277 0.561288 4376.503810 15.379299 5095.860608 0.00000993 up 1.150e-04
4400/4 -8.834514 0.559158 4359.892780 15.377554 5334.580440 0.00001644 up 1.470e-04
500/1 -10.066257 0.063414 494.453733 11.440647 1891.373050 -0.00000012 down 1.710e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3916.64 K
Uncertainty = 117.57 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/cost_table.out
Collected 84 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 84
Total wall time = 10:54:34
Total seconds = 39274
Total GPU hours = 10.91
====================================
/projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps
['C', 'N', 'Nb']
elements: ['C', 'N', 'Nb']
counts: [16, 16, 32]
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/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3917.16 K
Uncertainty = 116.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3916.7484120588774 116.34805253433495
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 1 3 4
4400 0 4 4
current fit
1 3916.7484120588774 116.34805253433495
possibilities:
current fit
0 3916.7484120588774 116.34805253433495
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 -9.999593 0.125149 975.815465 11.609702 363.439757 0.00000074 up 1.830e-09
1500/1 -9.936433 0.190943 1488.830255 11.779336 -3918.789885 0.00000189 up 1.280e-08
2000/1 -9.874312 0.256676 2001.365480 11.915512 2302.353243 0.00000011 up 2.800e-10
2800/1 -9.762246 0.356581 2780.348645 12.102132 16349.513255 -0.00000317 down 5.600e-08
3600/1 -9.586347 0.457152 3564.533400 12.571308 11310.435334 -0.00000541 down 8.560e-08
3600/2 -9.591147 0.465213 3627.379985 12.613430 7021.602365 -0.00000455 down 1.700e-07
3600/3 -9.557062 0.460343 3589.414180 12.645581 11143.467222 0.00000164 up 1.040e-07
3600/4 -9.572448 0.469538 3661.106955 12.775976 -13831.366366 -0.00000685 down 2.900e-08
4000/1 -9.013029 0.498931 3890.289935 14.039408 35821.929245 0.00005340 up 6.450e-05
4000/2 -8.997696 0.514415 4011.023775 14.339491 25474.757425 0.00004990 up 8.190e-05
4000/3 -9.340008 0.505938 3944.924055 13.496974 -14478.465210 -0.00001171 down 3.310e-07
4000/4 -8.967681 0.506247 3947.332530 14.756432 16583.608066 0.00001380 up 1.180e-04
4400/1 -8.859639 0.549893 4287.655095 15.218108 14906.679251 0.00001898 up 1.330e-04
4400/2 -8.863957 0.567330 4423.614475 15.327987 10909.451738 0.00001125 up 1.250e-04
4400/3 -8.853277 0.561288 4376.503810 15.379299 5095.860608 0.00000993 up 1.150e-04
4400/4 -8.834514 0.559158 4359.892780 15.377554 5334.580440 0.00001644 up 1.470e-04
500/1 -10.066257 0.063414 494.453733 11.440647 1891.373050 -0.00000012 down 1.710e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/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
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 1 | 3 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3916.38 K
Uncertainty = 116.43 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/681f3792-b0cf-4921-a1e5-70152966b944/C16N16Nb32/Dir_lammps/cost_table.out
Collected 84 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 84
Total wall time = 10:54:34
Total seconds = 39274
Total GPU hours = 10.91
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3916.3754564895157
STD_LMP = 116.42969193510862
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.51510187
PBE_energy_eV_per_atom = -9.71157018
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.96535339
PBE_energy_eV_per_atom = -9.18471905
DH_LMP_raw_PBE = 0.54974849 eV/atom
DH_LMP_PBE = 0.48081245 eV/atom
DH_PBE = 0.45791509 eV/atom
Cp_solid_PBE = 1.96437459e-04 eV/atom/K
Cp_liquid_PBE = 2.34412760e-04 eV/atom/K
Cp_avg_PBE = 2.15425110e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.52685113 eV/atom
MT_PBE = 3729.86891342 K
title 1. 0.000000000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 -9.425732000 0.000000000 0.000000000 C N Nb 16 16 32 Cartesian -7.069299000 -7.069299000 -7.069299000 C -7.069299000 -9.425732000 -9.425732000 C -7.069299000 -2.356433000 -7.069299000 C -7.069299000 -7.069299000 -2.356433000 C -4.712866000 -7.069299000 -9.425732000 C -9.425732000 -7.069299000 -9.425732000 C -4.712866000 -9.425732000 -2.356433000 C -4.712866000 -2.356433000 -9.425732000 C -2.356433000 -9.425732000 -4.712866000 C -2.356433000 -4.712866000 -9.425732000 C -9.425732000 -9.425732000 -2.356433000 C -9.425732000 -2.356433000 -9.425732000 C -7.069299000 -4.712866000 -4.712866000 C -7.069299000 -2.356433000 -2.356433000 C -4.712866000 -4.712866000 -2.356433000 C -9.425732000 -4.712866000 -2.356433000 C -7.069299000 -9.425732000 -4.712866000 N -4.712866000 -9.425732000 -7.069299000 N -9.425732000 -9.425732000 -7.069299000 N -7.069299000 -4.712866000 -9.425732000 N -2.356433000 -9.425732000 -9.425732000 N -4.712866000 -4.712866000 -7.069299000 N -4.712866000 -7.069299000 -4.712866000 N -2.356433000 -7.069299000 -7.069299000 N -2.356433000 -2.356433000 -7.069299000 N -2.356433000 -7.069299000 -2.356433000 N -9.425732000 -4.712866000 -7.069299000 N -9.425732000 -7.069299000 -4.712866000 N -4.712866000 -2.356433000 -4.712866000 N -2.356433000 -4.712866000 -4.712866000 N -2.356433000 -2.356433000 -2.356433000 N -9.425732000 -2.356433000 -4.712866000 N -7.069299000 -9.425732000 -7.069299000 Zr -7.069299000 -7.069299000 -9.425732000 Zr -4.712866000 -9.425732000 -9.425732000 Zr -4.712866000 -7.069299000 -7.069299000 Zr -2.356433000 -9.425732000 -7.069299000 Zr -2.356433000 -7.069299000 -9.425732000 Zr -9.425732000 -9.425732000 -9.425732000 Zr -9.425732000 -7.069299000 -7.069299000 Zr -7.069299000 -4.712866000 -7.069299000 Zr -7.069299000 -2.356433000 -9.425732000 Zr -4.712866000 -4.712866000 -9.425732000 Zr -4.712866000 -2.356433000 -7.069299000 Zr -2.356433000 -4.712866000 -7.069299000 Zr -2.356433000 -2.356433000 -9.425732000 Zr -9.425732000 -4.712866000 -9.425732000 Zr -9.425732000 -2.356433000 -7.069299000 Zr -7.069299000 -9.425732000 -2.356433000 Zr -7.069299000 -7.069299000 -4.712866000 Zr -4.712866000 -9.425732000 -4.712866000 Zr -4.712866000 -7.069299000 -2.356433000 Zr -2.356433000 -9.425732000 -2.356433000 Zr -2.356433000 -7.069299000 -4.712866000 Zr -9.425732000 -9.425732000 -4.712866000 Zr -9.425732000 -7.069299000 -2.356433000 Zr -7.069299000 -4.712866000 -2.356433000 Zr -7.069299000 -2.356433000 -4.712866000 Zr -4.712866000 -4.712866000 -4.712866000 Zr -4.712866000 -2.356433000 -2.356433000 Zr -2.356433000 -4.712866000 -2.356433000 Zr -2.356433000 -2.356433000 -4.712866000 Zr -9.425732000 -4.712866000 -4.712866000 Zr -9.425732000 -2.356433000 -2.356433000 Zr
No output files have been received yet.