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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.4102054900000001 -5.3781404700000000 10.552350930000001
-4.4102054900000001 -10.824870960000000 -7.8761326800000004
13.230616470000001 -5.4010038099999997 0.89207274999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.638 14.095 14.318 91.962 96.310 91.751
In UNIT-cell, number of atoms: 2 12 total: 14
Inverse Matrix is:
-2.0613345821464409E-002 -2.0613345821464409E-002 6.1840037464393233E-002
-3.9599867804889131E-002 -5.6690826336639757E-002 -3.2096898047176296E-002
6.5967978326397891E-002 -3.7508259622286363E-002 9.4865729013705099E-003
In SUPER-cell, number of atoms: 22 132 total: 154
POSCAR_STRCT atoms = 154
Accepted radius = 14 with 154 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps
['Ba', 'N']
elements: ['Ba', 'N']
counts: [22, 132]
solid atom IDs: 1:154
liquid atom IDs: 155:308
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 = 22418.889100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14246.764080
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5922.172910
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -559.525780
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 7764.139650
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 8135.503490
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 6578.494690
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = -3000.115160
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 18890.970780
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 15616.269200
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 14958.904220
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 9967.860750
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 8951.309800
New scale = 1.11
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = -1122.434750
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8257.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8260.7337003641805
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 7249.101430
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 3577.605940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3019.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3020.3156412439562
500 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4913.917700
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 3002.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 2994.3778282246267
500 1 0 1
625 1 0 1
750 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2399.419780
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -4159.064010
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2145.419220
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3176.120352
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 5404.992969
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 112.352220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1615.891850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 750.96 K
Uncertainty = 2386.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 750.95554278699990 2374.5539014830688
500 1 0 1
625 4 0 4
750 3 1 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 3333.426174
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 1
Adaptive temp step = 100
875
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 905.59 K
Uncertainty = 334.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 905.22697413966011 333.57512820107030
500 1 0 1
625 4 0 4
750 3 1 4
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 357.235620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1264.141170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 1285.127100
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 854.7251070816262
STD_LMP = 47.31914348042823
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 854.7251070816262
STD_LMP = 47.31914348042823
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 902.73 K
Uncertainty = 2553.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 902.72529549900003 2554.1697434696398
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 5988.609318
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = -3589.066590
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2562.214580
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3762.791117
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 8
Wrote jobs_results.out
----------------------------------------mp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 917.05 K
Uncertainty = 144.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 916.67231554799378 143.12877322403136
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 916.67231554799378 143.12877322403136
possibilities:
current fit
1 915.97677426343625 143.33159385592577
possibilities:
500.00000000000000 2 0 2
1 910.03371416080506 125.72097720110419
625.00000000000000 8 0 8
1 899.93441243230825 89.622930619188921
625.00000000000000 7 1 8
1 843.37700985999993 1193.7007749540692
750.00000000000000 6 2 8
1 928.54588947002071 177.69704097591915
750.00000000000000 7 1 8
1 912.62121590722040 87.573426113325013
875.00000000000000 6 2 8
1 995.73068798763688 264.53428179277296
875.00000000000000 3 5 8
1 828.80952072976629 51.137330637513408
1000.0000000000000 0 8 8
1 855.44302560056519 48.797843745282634
1000.0000000000000 3 5 8
1 933.57871283999998 1640.5440956894490
1500.0000000000000 0 2 2
1 892.81951622519716 88.386564637085797
1500.0000000000000 0 2 2
1 893.45831244125111 89.165658880287353
2000.0000000000000 0 2 2
1 897.31631175859332 95.943514884185134
562.50000000000000 4 0 4
1 899.99522178547682 95.286643929607465
687.50000000000000 3 1 4
1 847.30776373599997 884.44345918519366
812.50000000000000 3 1 4
1 928.74826872623521 145.31228944455992
937.50000000000000 1 3 4
1 874.95912639985795 66.459995274685184
1250.0000000000000 0 4 4
1 872.17299528172816 57.230012535142841
1750.0000000000000 0 4 4
1 881.45677243794592 66.680225578225432
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 2 MD duplicate(s) at 1500.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1500, 1500, 2
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = -6204.414523
Step reduced to 0.005
New scale = 1.1050000000000002
==============================
Iteration 2
Current scale = 1.1050000000000002
Pressure = 690.545800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 893.49 K
Uncertainty = 89.42 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 892.56590995755960 88.427614513787418
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 0 4 4
1500 0 2 2
2000 0 1 1
current fit
1 892.56590995755960 88.427614513787418
possibilities:
current fit
1 892.61286745416101 88.217976543100391
possibilities:
500.00000000000000 2 0 2
1 891.89475023929629 85.083769050337679
625.00000000000000 8 0 8
1 891.50405960003627 73.243457649869143
625.00000000000000 7 1 8
1 983.69839936473181 351.94668258905159
750.00000000000000 6 2 8
1 892.40959154643804 95.742631934293982
750.00000000000000 7 1 8
1 903.55229620572823 70.882441388685947
875.00000000000000 6 2 8
1 930.63325558270174 105.25026091532639
875.00000000000000 3 5 8
1 827.54890271680574 48.704523055521051
1000.0000000000000 0 8 8
1 854.79427127520319 47.873951159035244
1000.0000000000000 3 5 8
1 931.37673794000000 1224.5005443285604
1500.0000000000000 0 4 4
1 880.90848102653945 67.190063328157791
1500.0000000000000 0 4 4
1 880.70479110174790 67.062079690461445
2000.0000000000000 0 2 2
1 887.18139857740130 77.411228935962697
562.50000000000000 4 0 4
1 890.04481680318827 76.514437492569186
687.50000000000000 3 1 4
1 901.18133961744275 136.04385933431840
812.50000000000000 3 1 4
1 902.21159069511043 85.878842328731750
937.50000000000000 1 3 4
1 871.13496549216507 59.104427130150114
1250.0000000000000 0 4 4
1 870.55756567325329 55.332937440062715
1750.0000000000000 0 4 4
1 878.43411354207785 63.301475691974204
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.0000000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 2 MD duplicate(s) at 2000.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
2000, 2000, 2
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.11
==============================
Iteration 1
Current scale = 1.11
Pressure = -7417.246006
Step reduced to 0.005
New scale = 1.1050000000000002
==============================
Iteration 2
Current scale = 1.105000000000000Pressure = 3601.005850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 0 | 4 | 4
1500 | 0 | 2 | 2
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 887.24 K
Uncertainty = 77.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 886.89960586090410 76.597789354899206
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 0 4 4
1500 0 2 2
2000 0 2 2
current fit
1 886.89960586090410 76.597789354899206
possibilities:
current fit
1 887.10882703062759 77.589360238557319
possibilities:
500.00000000000000 2 0 2
1 886.69484137420477 75.419468511664718
625.00000000000000 8 0 8
1 888.24872412457069 67.833964686787183
625.00000000000000 7 1 8
1 897.48986296769363 142.93472872927384
750.00000000000000 6 2 8
1 884.27849352322460 79.703683837019426
750.00000000000000 7 1 8
1 900.72455973287310 65.145520661914176
875.00000000000000 6 2 8
1 920.04222073198673 82.047182429507487
875.00000000000000 3 5 8
1 827.44930748569038 47.862891177941179
1000.0000000000000 0 8 8
1 854.69545458177311 47.535639755881355
1000.0000000000000 3 5 8
1 1018.6066392362417 226.85751107132663
1500.0000000000000 0 4 4
1 878.91300976779576 64.483010512312958
1500.0000000000000 0 4 4
1 879.07348040264594 64.544884027736686
2000.0000000000000 0 4 4
1 881.68851399166408 67.698601726917104
562.50000000000000 4 0 4
1 886.84481971347543 70.435308114268381
687.50000000000000 3 1 4
1 883.34284624410998 8 98.724488232545127
812.50000000000000 3 1 4
1 896.49233038095122 73.475715621615294
937.50000000000000 1 3 4
1 870.06140588028700 56.747600615781899
1250.0000000000000 0 4 4
1 870.46682891670571 54.859706788595588
1750.0000000000000 0 4 4
1 877.28557361041453 61.926226892069373
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 8 MD duplicate(s) at 1000.0000000000000 K
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 8
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1400 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.0Pressure = 6952.978336
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 75.461111
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1500 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -2954.395820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1600 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = -2220.801713
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1700 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4818.513600
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 0 | 8 | 8
1500 | 0 | 2 | 2
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 854.73 K
Uncertainty = 47.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 854.72436793755082 47.219518697740156
500 1 0 1
625 4 0 4
750 3 1 4
875 3 1 4
1000 0 8 8
1500 0 2 2
2000 0 2 2
current fit
1 854.72436793755082 47.219518697740156
possibilities:
current fit
1 854.79638546140689 47.470727256095550
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 -7.421898 0.127307 988.100979 20.844545 4755.862824 0.00000080 up 7.180e-06 P1 (1)
1000/2 -7.416724 0.127377 988.640536 21.624854 2268.873860 0.00000093 up 3.390e-06 P1 (1)
1000/3 -7.411995 0.127404 988.849830 21.620674 822.517081 0.00000234 up 7.300e-06 P1 (1)
1000/4 -7.427566 0.127757 991.594452 21.595423 2668.272066 -0.00000078 down 5.760e-06 P1 (1)
1000/5 -7.419921 0.128748 999.278829 21.947648 2970.661402 -0.00000060 down 1.040e-05 P1 (1)
1000/6 -7.426981 0.128547 997.723722 21.418307 -188.475249 -0.00000017 down 6.620e-06 P1 (1)
1000/7 -7.415073 0.128439 996.885141 21.219222 -74.995370 -0.00000002 down 5.470e-06 P1 (1)
1000/8 -7.424630 0.127399 988.814753 22.153443 3302.029381 0.00000074 up 7.000e-06 P1 (1)
1500/1 -7.346580 0.191451 1485.954055 24.436524 6330.109014 0.00000007 up 5.760e-05 P1 (1)
1500/2 -7.346918 0.193718 1503.549850 24.526007 5665.996493 -0.00000056 down 1.050e-04 P1 (1)
2000/1 -7.289395 0.257005 1994.756145 25.446458 12800.054630 -0.00000032 down 1.400e-04 P1 (1)
2000/2 -7.284263 0.256285 1989.168720 25.115963 11963.937905 -0.00000023 down 8.480e-05 P1 (1)
500/1 -7.510807 0.064477 500.437114 18.471798 -241.749384 -0.00000005 down 4.890e-08 P1 (1)
625/1 -7.503416 0.080420 624.180579 17.996020 2592.294279 -0.00000182 down 3.370e-07 P1 (1)
625/2 -7.495273 0.079908 620.205972 18.591416 -964.778500 -0.00000079 down 1.430e-07 P1 (1)
625/3 -7.494073 0.081566 633.078693 18.474699 -499.188606 -0.00000069 down 2.920e-06 P1 (1)
625/4 -7.498419 0.080559 625.263068 18.245327 594.026903 -0.00000102 down 8.100e-08 P1 (1)
750/1 -7.462892 0.097091 753.573811 20.049515 243.405453 0.00000053 up 3.640e-06 P1 (1)
750/2 -7.462738 0.096677 750.365618 19.719515 -625.301750 0.00000059 up 1.760e-06 P1 (1)
750/3 -7.462469 0.097023 753.050335 19.940862 2142.129652 -0.00000040 down 1.360e-06 P1 (1)
750/4 -7.464108 0.096285 747.315915 19.674132 1202.130447 0.00000022 up 2.270e-07 P1 (1)
875/1 -7.436230 0.112450 872.787925 20.267120 1734.113864 0.00000171 up 3.360e-06 P1 (1)
875/2 -7.440478 0.112799 875.494666 20.298452 1317.767797 0.00000116 up 9.180e-07 P1 (1)
875/3 -7.439136 0.113606 881.760835 20.293916 1000.165966 0.00000042 up 2.970e-06 P1 (1)
875/4 -7.436069 0.112777 875.326546 20.593915 1979.130582 0.00000021 up 1.390e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/57e1acde-3bdb-4eaf-b754-616dfdf9234b/Ba2N12/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 14
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 3 | 1 | 4
875 | 3 | 1 | 4
1000 | 0 | 8 | 8
1500 | 0 | 2 | 2
2000 | 0 | 2 | 2
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 854.73 K
Uncertainty = 47.32 K
====================================
Ba2 N12 1.0 4.4102054900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.4010038099999997 -0.8920727500000000 0.0000000000000000 0.0228633400000000 9.6602781800000006 Ba N 2 12 direct 0.7500000000000000 0.8293875100000000 0.7826365300000000 Ba 0.2500000000000000 0.1706124900000000 0.2173634700000000 Ba 0.7500000000000000 0.2931232000000000 0.6662251200000000 N 0.2500000000000000 0.7068768000000000 0.3337748800000000 N 0.2500000000000000 0.1397298900000000 0.9037096999999999 N 0.7500000000000000 0.8602701100000000 0.0962903000000000 N 0.2500000000000000 0.3519279500000000 0.8924185300000000 N 0.7500000000000000 0.6480720500000000 0.1075814700000000 N 0.2500000000000000 0.5627788400000000 0.8836755700000000 N 0.7500000000000000 0.4372211600000000 0.1163244300000000 N 0.2500000000000000 0.7777867100000000 0.5813038000000000 N 0.7500000000000000 0.2222132900000000 0.4186962000000000 N 0.2500000000000000 0.7424713500000000 0.4574666200000000 N 0.7500000000000000 0.2575286500000000 0.5425333800000000 N
No output files have been received yet.