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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-4.5626879999999996 6.4526120000000002 -7.9028039999999997
-9.1253720000000005 -6.4526120000000002 -4.0000000005591119E-006
-4.5626879999999996 6.4526120000000002 7.9028039999999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.176 11.176 11.176 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-3.6528167390066126E-002 -7.3056371757575581E-002 -3.6528204367509455E-002
5.1658672331042675E-002 -5.1658681901504223E-002 5.1658646184028566E-002
-6.3268682862437170E-002 0.0000000000000000 6.3268682862437170E-002
In SUPER-cell, number of atoms: 32 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 24840.516200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 17592.677700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 11214.257700
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 5660.517600
New scale = 1.04
==============================
Iteration 5
Current scale = 1.04
Pressure = 725.517444
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 19694.180930
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 15036.469800
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 12601.496529
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 10064.593040
New scale = 1.08
==============================
Iteration 5
Current scale = 1.08
Pressure = 7569.700000
New scale = 1.09
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 13284.768810
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 11469.845910
New scale = 1.11
==============================
Iteration 3
Current scale = 1.11
Pressure = 9403.597602
New scale = 1.12
==============================
Iteration 4
Current scale = 1.12
Pressure = 5569.445810
New scale = 1.1300000000000001
==============================
Iteration 5
Current scale = 1.1300000000000001
Pressure = 5665.208280
New scale = 1.1400000000000001
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1400000000000001
==============================
Iteration 1
Current scale = 1.1400000000000001
Pressure = 8422.884180
New scale = 1.15
==============================
Iteration 2
Current scale = 1.15
Pressure = 7548.238130
New scale = 1.15
==============================
Iteration 3
Current scale = 1.15
Pressure = 9695.998290
New scale = 1.15
==============================
Iteration 4
Current scale = 1.15
Pressure = 8703.853250
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 9033.888100
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/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 = 8281.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8258.4281152995172
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 12114.244580
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 7599.941884
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 3822.918060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8259.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8280.1415021647299
500 1 0 1
750 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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 9747.667100
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 6753.562930
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 3816.359640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7546.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7539.2472238799755
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3687.441210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 2429.366110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3577.659970
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 3431.262439
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 4918.008290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.09
==============================
Iteration 1
Current scale = 1.09
Pressure = 5209.720410
New scale = 1.1
==============================
Iteration 2
Current scale = 1.1
Pressure = 2467.015620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/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
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1130.17 K
Uncertainty = 429.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1127.2038479935718 425.56672405017969
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1250.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 6669.445010
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 3456.621470
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 1 | 3 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 993.35 K
Uncertainty = 76.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 993.14840514854188 76.020793107515374
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
next job: 1 MD duplicate(s) at 1125.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4119.057000
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 1 | 3 | 4
1125 | 0 | 1 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 980.88 K
Uncertainty = 46.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 980.75326987226470 46.685509151603313
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1125 0 1 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
1000, 1000, 4
Adaptive temp step = 100
1000
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4523.771500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4290.143370
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 4011.496780
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 974.73 K
Uncertainty = 33.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 974.76224852914970 32.981438213184184
500 1 0 1
750 1 0 1
875 4 0 4
1000 1 3 4
1125 0 4 4
1250 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 974.76224852914970 32.981438213184184
possibilities:
current fit
0 974.76224852914970 32.981438213184184
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 -3.135654 0.125316 977.117806 31.055964 4451.567151 0.00000728 up 1.270e-05 P1 (1)
1000/2 -3.169691 0.128494 1001.902514 29.695537 1258.063443 0.00000275 up 1.770e-06 P1 (1)
1000/3 -3.122833 0.124488 970.667086 31.461923 4025.062745 0.00000794 up 3.950e-05 P1 (1)
1000/4 -3.121066 0.130668 1018.850257 32.741855 2116.054327 0.00000269 up 5.500e-05 P1 (1)
1125/1 -3.098126 0.144256 1124.801030 33.368383 2884.081057 0.00000355 up 6.700e-05 P1 (1)
1125/2 -3.114997 0.145075 1131.187590 31.749002 4691.790785 0.00000772 up 3.840e-05 P1 (1)
1125/3 -3.102074 0.143790 1121.167985 33.089616 3596.731373 0.00000429 up 7.810e-05 P1 (1)
1125/4 -3.099171 0.142506 1111.153888 33.315535 3273.556355 0.00000330 up 6.050e-05 P1 (1)
1250/1 -3.074958 0.159256 1241.756925 34.321559 3215.651322 0.00000535 up 5.660e-05 P1 (1)
1500/1 -3.038514 0.191186 1490.725300 36.556116 3473.055834 0.00000195 up 1.170e-04 P1 (1)
2000/1 -2.976508 0.256278 1998.264445 38.216889 4882.318226 0.00000293 up 2.730e-04 P1 (1)
500/1 -3.317203 0.064829 505.489718 24.746293 885.022064 -0.00000076 down 4.280e-08 P1 (1)
750/1 -3.273270 0.096512 752.525771 26.017736 673.808831 -0.00000224 down 2.990e-08 P1 (1)
875/1 -3.239608 0.112184 874.730130 27.334597 -1896.595961 -0.00000319 down 1.240e-07 P1 (1)
875/2 -3.205642 0.113169 882.410817 29.413644 -4526.791828 -0.00000091 down 1.760e-06 P1 (1)
875/3 -3.216842 0.113634 886.032752 28.864878 -4815.442530 -0.00000291 down 1.880e-07 P1 (1)
875/4 -3.231125 0.110495 861.560348 27.893469 -2648.392879 -0.00000267 down 1.930e-07 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 1 | 3 | 4
1125 | 0 | 4 | 4
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 974.81 K
Uncertainty = 32.90 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e4a47128-423b-4830-863b-999a69e70772/NaCl/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 56
Total wall time = 2:04:11
Total seconds = 7451
Total GPU hours = 2.07
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 974.8082786036588
STD_LMP = 32.89895986028907
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.21830044
PBE_energy_eV_per_atom = -3.21684213
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.12606263
PBE_energy_eV_per_atom = -3.12394803
DH_LMP_raw_PBE = 0.09223781 eV/atom
DH_LMP_PBE = 0.06944482 eV/atom
DH_PBE = 0.07010112 eV/atom
Cp_solid_PBE = 2.83976759e-04 eV/atom/K
Cp_liquid_PBE = 1.71882969e-04 eV/atom/K
Cp_avg_PBE = 2.27929864e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.09289411 eV/atom
MT_PBE = 984.02086188 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757020000000001 1.1406710000000000 3.2263060000000001 1.9757020000000001 0.0000000000000000 0.0000000000000000 3.9514019999999999 Na Cl 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.