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:
-2.3852099600000001 -4.5395668099999993 8.8927203199999987
6.2429502499999998 -9.0666771000000015 -2.5626442500000017
7.8860101699999996 4.5345842200000019 6.7078075400000010
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.265 11.302 11.302 94.072 79.946 88.282
In UNIT-cell, number of atoms: 2 2 8 total: 12
Inverse Matrix is:
-3.8233206408097256E-002 5.5002700438751773E-002 7.1699964954253945E-002
-4.8249478706719286E-002 -6.6933651522474200E-002 3.8394360748024298E-002
7.7566146051453261E-002 -1.9415520537828260E-002 3.8831001522314307E-002
In SUPER-cell, number of atoms: 18 18 72 total: 108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [18, 18, 72]
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 = 15688.809000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19307.815780
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2652.780995
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 10732.047410
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -23931.661600
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -6517.105598
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 10732.107700
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 1082.382844
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 16188.670240
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -17666.590620
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -506.232905
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000004
==============================
Iteration 1
Current scale = 1.0125000000000004
Pressure = 28750.455135
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = -5163.528750
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 10599.568600
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 6075.145350
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -2889.617797
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/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 = 6631.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.0156085917388
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 68012.542300
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 48581.421300
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 32358.109300
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = 2885.731540
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10785.17 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10795.368281100877
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
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: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 25041.247220
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = 8964.271890
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 5180.945216
New scale = 1.0525000000000004
==============================
Iteration 4
Current scale = 1.0525000000000004
Pressure = -28050.073170
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 5
Current scale = 1.0475000000000005
Pressure = -2819.451990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/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
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10428.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10431.252057090434
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 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
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = -28077.235670
Step reduced to 0.005
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -30450.663340
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 15618.638100
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -665.529291
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 14277.327500
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -284.288930
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -42305.101600
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -5521.513184
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = 4989.427997
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 17330.138400
New scale = 1.0625000000000004
==============================
Iteration 2
Current scale = 1.0625000000000004
Pressure = 8735.981038
New scale = 1.0725000000000005
==============================
Iteration 3
Current scale = 1.0725000000000005
Pressure = -8787.488160
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 4
Current scale = 1.0675000000000006
Pressure = -5700.826421
New scale = 1.0625000000000007
==============================
Iteration 5
Current scale = 1.0625000000000007
Pressure = -945.725860
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0625000000000007
==============================
Iteration 1
Current scale = 1.0625000000000007
Pressure = -6292.365260
Step reduced to 0.005
New scale = 1.0575000000000008
==============================
Iteration 2
Current scale = 1.0575000000000008
Pressure = 4901.940250
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 8160.604400
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = 7285.244860
New scale = 1.0775000000000008
==============================
Iteration 3
Current scale = 1.0775000000000008
Pressure = -1927.076818
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8710.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8653.2398967973040
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -11008.896300
Step reduced to 0.005
New scale = 1.0175000000000005
==============================
Iteration 2
Current scale = 1.0175000000000005
Pressure = 12481.073240
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 3
Current scale = 1.0200000000000005
Pressure = 1446.240410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 8234.479714
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -26056.372600
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -11223.300990
New scale = 1.0200000000000007
==============================
Iteration 4
Current scale = 1.0200000000000007
Pressure = 3871.659201
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = -4215.613122
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2501.81 K
Uncertainty = 178.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.4977649866732 180.43432407626878
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2502.4977649866732 180.43432407626878
possibilities:
current fit
0 2502.4977649866732 180.43432407626878
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
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 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 9040.496980
New scale = 1.050000000000001
==============================
Iteration 2
Current scale = 1.050000000000001
Pressure = -1376.776966
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.050000000000001
==============================
Iteration 1
Current scale = 1.050000000000001
Pressure = 13497.736330
New scale = 1.060000000000001
==============================
Iteration 2
Current scale = 1.060000000000001
Pressure = -10172.484458
Step reduced to 0.005
New scale = 1.055000000000001
==============================
Iteration 3
Current scale = 1.055000000000001
Pressure = 3266.799423
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -3604.094760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.055000000000001
==============================
Iteration 1
Current scale = 1.055000000000001
Pressure = -19410.362490
Step reduced to 0.005
New scale = 1.0500000000000012
==============================
Iteration 2
Current scale = 1.0500000000000012
Pressure = -25326.274890
New scale = 1.0450000000000013
==============================
Iteration 3
Current scale = 1.0450000000000013
Pressure = -6273.224590
New scale = 1.0400000000000014
==============================
Iteration 4
Current scale = 1.0400000000000014
Pressure = 9116.033500
Step reduced to 0.0025
New scale = 1.0425000000000013
==============================
Iteration 5
Current scale = 1.0425000000000013
Pressure = 25117.803600
New scale = 1.0450000000000013
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -7994.105760
Step reduced to 0.005
New scale = 1.035000000000001
==============================
Iteration 2
Current scale = 1.035000000000001
Pressure = 6127.194200
Step reduced to 0.0025
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = -5484.688220
Step reduced to 0.00125
New scale = 1.036250000000001
==============================
Iteration 4
Current scale = 1.036250000000001
Pressure = 18858.985200
Step reduced to 0.000625
New scale = 1.036875000000001
==============================
Iteration 5
Current scale = 1.036875000000001
Pressure = 11736.151446
New scale = 1.0375000000000012
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0375000000000012
==============================
Iteration 1
Current scale = 1.0375000000000012
Pressure = -9594.574403
Step reduced to 0.005
New scale = 1.0325000000000013
==============================
Iteration 2
Current scale = 1.0325000000000013
Pressure = 3125.079700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = -4472.420310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0325000000000013
==============================
Iteration 1
Current scale = 1.0325000000000013
Pressure = 4419.585700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2458.34 K
Uncertainty = 45.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2458.2138470797668 45.056261100286392
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 0 4 4
2800 0 4 4
current fit
1 2458.2138470797668 45.056261100286392
possibilities:
current fit
0 2458.2138470797668 45.056261100286392
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ---
1000/1 -8.173289 0.130065 1010.909870 12.632186 22.870060 -0.00000092 down 1.270e-07
1500/1 -8.101108 0.193801 1506.285545 12.846479 -289.245494 0.00000042 up 4.420e-09
2000/1 -7.990075 0.253250 1968.336380 13.093667 4387.390471 -0.00000007 down 4.090e-08
2000/2 -7.992447 0.258138 2006.333475 13.120774 -795.720526 -0.00000001 down 3.170e-07
2000/3 -7.958500 0.259277 2015.184205 13.263525 -8355.192020 -0.00000002 down 4.570e-07
2000/4 -7.956167 0.258469 2008.901270 13.266397 -4554.261661 0.00000115 up 1.290e-07
2400/1 -7.789894 0.309320 2404.132025 15.534180 9727.073455 0.00000077 up 2.590e-06
2400/2 -7.764744 0.304793 2368.951780 15.676304 5139.917690 0.00000347 up 1.010e-05
2400/3 -7.772740 0.303900 2362.011220 15.579901 13355.488060 0.00000294 up 1.770e-06
2400/4 -7.925598 0.313234 2434.552945 13.459678 -5535.386086 -0.00000740 down 2.330e-07
2400/5 -7.854956 0.309278 2403.810475 14.094209 8795.002566 0.00000251 up 1.070e-06
2400/6 -7.860310 0.306572 2382.777410 13.829643 5974.921669 0.00000013 up 3.540e-07
2400/7 -7.950192 0.310277 2411.572175 13.387081 -8542.550660 -0.00000749 down 4.070e-07
2400/8 -7.922158 0.309205 2403.240990 13.429174 -2690.847775 -0.00000271 down 1.480e-07
2600/1 -7.727849 0.339183 2636.236825 15.909208 8525.977693 0.00000163 up 1.860e-05
2600/2 -7.728097 0.330224 2566.609025 15.380027 12452.284930 0.00000735 up 6.830e-06
2600/3 -7.737081 0.331530 2576.758245 15.577664 19095.763134 -0.00000003 down 1.800e-05
2600/4 -7.739599 0.329048 2557.465870 15.502910 17629.180355 0.00000114 up 1.770e-05
2800/1 -7.694056 0.357867 2781.454325 15.884963 15079.439528 0.00000151 up 3.390e-05
2800/2 -7.692175 0.362204 2815.165935 16.159627 14676.485765 0.00000385 up 2.080e-05
2800/3 -7.701967 0.364234 2830.946310 15.791096 9891.475507 -0.00000081 down 4.350e-06
2800/4 -7.713575 0.358975 2790.068805 16.218659 13016.298550 0.00000031 up 1.470e-05
500/1 -8.240110 0.064635 502.361108 12.476790 608.938440 -0.00000010 down 3.090e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 7 | 1 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2458.18 K
Uncertainty = 45.07 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1cbd1026-6ec9-4e33-b438-3094805782bf/Y2P2O8/Dir_lammps/cost_table.out
Collected 95 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 95
Total wall time = 21:08:51
Total seconds = 76131
Total GPU hours = 21.15
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2458.1811636550265
STD_LMP = 45.07076389404634
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.86896409
PBE_energy_eV_per_atom = -7.89172160
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.73402620
PBE_energy_eV_per_atom = -7.75649089
DH_LMP_raw_PBE = 0.13493788 eV/atom
DH_LMP_PBE = 0.10437798 eV/atom
DH_PBE = 0.10467081 eV/atom
Cp_solid_PBE = 1.93327778e-04 eV/atom/K
Cp_liquid_PBE = 1.88671007e-04 eV/atom/K
Cp_avg_PBE = 1.90999393e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.13523071 eV/atom
MT_PBE = 2465.07752336 K
Y2 P2 O8 1.0 5.5047234600000001 0.0024913100000000 -1.5825190099999999 -3.1208212500000001 4.5345842000000003 -1.5825190199999990 -0.0013077500000000 -0.0024912999999990 5.7276822899999997 Y P O 2 2 8 direct 0.1250000000000000 0.8750000000000000 0.2500000000000000 Y 0.8750000000000000 0.1250000000000000 0.7500000000000000 Y 0.3750000000000000 0.6250000000000000 0.7500000000000000 P 0.6250000000000000 0.3750000000000000 0.2500000000000000 P 0.7839455200000001 0.3592978400000000 0.0753533200000000 O 0.7085922000000000 0.7839455200000001 0.9246466800000001 O 0.3592978400000000 0.7839455200000001 0.5753533200000001 O 0.7839455200000001 0.7085922000000000 0.4246466800000000 O 0.2914078000000000 0.2160544800000000 0.0753533200000000 O 0.2160544800000000 0.6407021600000000 0.9246466800000001 O 0.2160544800000000 0.2914078000000000 0.5753533200000001 O 0.6407021600000000 0.2160544800000000 0.4246466800000000 O
No output files have been received yet.