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 -3.9999999970063982E-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:
-3.6528167390066146E-002 -7.3056371757575594E-002 -3.6528204367509441E-002
5.1658672331042675E-002 -5.1658681901504230E-002 5.1658646184028587E-002
-6.3268682862437184E-002 0.0000000000000000 6.3268682862437184E-002
In SUPER-cell, number of atoms: 32 32 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 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 = 21150.658700
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 13128.224960
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 7134.042230
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 1830.982690
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 = 15176.220990
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 10304.963200
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 6777.270650
New scale = 1.06
==============================
Iteration 4
Current scale = 1.06
Pressure = 4137.016580
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 = 14599.832970
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 12974.430870
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 9064.919830
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 8018.500850
New scale = 1.1
==============================
Iteration 5
Current scale = 1.1
Pressure = 5924.103590
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 = 14133.902710
New scale = 1.12
==============================
Iteration 2
Current scale = 1.12
Pressure = 11210.379220
New scale = 1.1300000000000001
==============================
Iteration 3
Current scale = 1.1300000000000001
Pressure = 8936.003900
New scale = 1.1400000000000001
==============================
Iteration 4
Current scale = 1.1400000000000001
Pressure = 6103.901400
New scale = 1.15
==============================
Iteration 5
Current scale = 1.15
Pressure = 5486.808890
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 8267.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8258.0189742597959
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 = 8026.054300
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 4109.080180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 8239.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8243.7410364325915
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 7115.789940
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 3058.000290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 7542.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7563.4298427762087
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 4359.228840
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 = 4236.209660
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 = 3035.536270
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3808.163050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3985.578640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 3420.702400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 1127.85 K
Uncertainty = 428.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1129.9450016089597 430.80369385902429
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 8927.807470
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 7003.394260
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 5288.713550
New scale = 1.09
==============================
Iteration 4
Current scale = 1.09
Pressure = 2760.075867
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 993.14 K
Uncertainty = 75.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 993.33741705910188 75.333891334859729
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: 1.06
==============================
Iteration 1
Current scale = 1.06
Pressure = 7007.909770
New scale = 1.07
==============================
Iteration 2
Current scale = 1.07
Pressure = 5407.740170
New scale = 1.08
==============================
Iteration 3
Current scale = 1.08
Pressure = 2627.716050
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 980.95 K
Uncertainty = 46.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 981.14515049112367 46.686342594374651
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: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1402.439550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 4701.798410
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 1766.818250
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/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 974.63 K
Uncertainty = 32.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 974.81712059169354 32.992431752793955
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
1 974.81712059169354 32.992431752793955
possibilities:
current fit
0 974.81712059169354 32.992431752793955
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 -3.473404 0.127664 995.427229 28.866846 4511.726149 0.00000845 up 7.310e-06 P1 (1)
1000/2 -3.470439 0.123230 960.851771 29.007977 3976.650377 0.00000819 up 1.070e-05 P1 (1)
1000/3 -3.478928 0.126051 982.853597 28.871068 2055.388409 0.00000657 up 9.700e-06 P1 (1)
1000/4 -3.480300 0.126123 983.414361 28.831648 3408.782784 0.00000679 up 1.890e-06 P1 (1)
1125/1 -3.417759 0.143873 1121.812810 31.684766 3338.804970 0.00000332 up 8.540e-05 P1 (1)
1125/2 -3.410030 0.140099 1092.384341 31.895775 2740.674106 0.00000419 up 7.700e-05 P1 (1)
1125/3 -3.415688 0.144014 1122.913640 31.977016 1848.348532 0.00000414 up 7.220e-05 P1 (1)
1125/4 -3.410960 0.139799 1090.045044 32.070622 3361.460596 0.00000354 up 8.240e-05 P1 (1)
1250/1 -3.391288 0.158617 1236.779600 32.855388 2870.063069 0.00000503 up 7.340e-05 P1 (1)
1500/1 -3.360483 0.188249 1467.824840 34.090314 3524.491794 0.00000319 up 7.450e-05 P1 (1)
2000/1 -3.293348 0.257052 2004.297340 36.944310 3918.625883 0.00000309 up 3.750e-04 P1 (1)
500/1 -3.596838 0.063750 497.076346 25.118755 -933.048101 0.00000059 up 1.090e-07 P1 (1)
750/1 -3.549081 0.095852 747.379684 26.833142 -1014.167226 0.00000228 up 3.770e-08 P1 (1)
875/1 -3.524072 0.111087 866.173785 27.672938 -414.814486 0.00000275 up 2.940e-07 P1 (1)
875/2 -3.519392 0.111221 867.221357 27.812009 -592.049050 0.00000395 up 7.040e-08 P1 (1)
875/3 -3.523896 0.111738 871.247529 27.640874 -919.177179 0.00000265 up 1.420e-07 P1 (1)
875/4 -3.521747 0.112081 873.921323 27.763777 -962.656925 0.00000363 up 5.990e-07
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/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 = 974.72 K
Uncertainty = 32.92 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f9402e1b-0542-430a-9d3a-4029ac1006f0/NaCl/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 55
Total wall time = 3:24:54
Total seconds = 12294
Total GPU hours = 3.42
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 974.7215043240989
STD_LMP = 32.92396076262496
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.50805659
PBE_energy_eV_per_atom = -3.18880189
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.47002953
PBE_energy_eV_per_atom = -3.13728237
DH_LMP_raw_PBE = 0.03802706 eV/atom
DH_LMP_PBE = 0.01859418 eV/atom
DH_PBE = 0.03208664 eV/atom
Cp_solid_PBE = 2.39075371e-04 eV/atom/K
Cp_liquid_PBE = 1.49582352e-04 eV/atom/K
Cp_avg_PBE = 1.94328861e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.05151952 eV/atom
MT_PBE = 1682.00707756 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757019999999992 1.1406710000000000 3.2263060000000001 1.9757019999999992 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.