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:
5.1087629999999997 -7.2248849999999996 -5.8990919999999996
7.6631470000000004 7.2248849999999996 -4.4243189999999997
6.8116849999999989 -2.4082949999999999 8.8486379999999993
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.635 11.424 11.424 91.910 90.000 83.834
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
3.8633301724767789E-002 5.6662175862992756E-002 5.4086622414674893E-002
-7.1026450022407817E-002 6.1920482386979961E-002 -1.6390725488115227E-002
-4.9070888233396996E-002 -2.6765939036398356E-002 6.6914847590995891E-002
In SUPER-cell, number of atoms: 76 total: 76
POSCAR_STRCT atoms = 76
Accepted radius = 11 with 76 atoms
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/projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps
['Au']
elements: ['Au']
counts: [76]
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 = 10859.893720
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -16304.224900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3218.252064
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 = 47538.242300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = 21854.646510
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 1868.749991
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 34379.754800
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 16523.355600
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = 1810.622110
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 23365.122293
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 7190.294340
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = -472.881770
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 8270.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8271.5019523672963
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: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 20880.010020
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -3902.004634
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 8261.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8231.6570312332260
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 17194.236300
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -4527.853010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 7555.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7554.4335403568821
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1716.687829
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -7499.890291
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 2418.029673
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -1428.285713
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1268.622528
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -1199.326200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = -3690.032388
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 1130.26 K
Uncertainty = 432.08 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1128.5820268307393 427.76988562192383
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: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 26125.935150
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = 5550.107270
New scale = 1.0450000000000002
==============================
Iteration 3
Current scale = 1.0450000000000002
Pressure = -8000.535590
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -1950.012440
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 1
Adaptive temp step = 100
1250
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 992.94 K
Uncertainty = 74.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 993.03838443994550 75.910667977526359
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -13060.747515
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -3773.415202
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 1
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 981.23 K
Uncertainty = 47.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 980.97282072460177 46.838272991366381
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 290.099550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -2932.845160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -4091.140160
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 974.82 K
Uncertainty = 32.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 974.73325416368846 32.932431018821745
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
1 974.73325416368846 32.932431018821745
possibilities:
current fit
0 974.73325416368846 32.932431018821745
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 -3.029008 0.127118 989.943231 20.874172 399.950655 0.00000438 up 2.870e-05
1000/2 -3.022966 0.125815 979.796376 21.110299 -4726.153154 0.00000687 up 2.530e-05
1000/3 -3.106558 0.129581 1009.120750 19.689815 1019.410574 -0.00000671 down 2.760e-07
1000/4 -3.049151 0.126886 988.132048 20.441597 4080.243690 0.00000546 up 1.340e-05
1125/1 -2.998894 0.145492 1133.030235 21.434296 -3133.905819 0.00000183 up 3.440e-05
1125/2 -3.004322 0.143368 1116.487845 21.237216 -1289.268076 0.00000203 up 3.630e-05
1125/3 -3.003100 0.144806 1127.684553 21.320612 -3686.946185 0.00000302 up 3.090e-05
1125/4 -2.997549 0.143554 1117.939005 21.403795 -5084.457891 0.00000259 up 3.260e-05
1250/1 -2.971202 0.160313 1248.447410 21.812435 -7041.751955 0.00000400 up 3.890e-05
1500/1 -2.917897 0.191006 1487.473555 22.653726 -8424.906200 0.00000696 up 4.850e-05
2000/1 -2.841986 0.255401 1988.950975 23.725026 -5008.169982 0.00000709 up 6.790e-05
500/1 -3.198732 0.063961 498.103322 18.738884 1433.762436 0.00000019 up 1.560e-09
750/1 -3.156275 0.095975 747.413904 19.247056 -4749.664850 0.00000201 up 1.480e-07
875/1 -3.137242 0.113628 884.888020 19.369102 606.251209 -0.00000550 down 1.310e-07
875/2 -3.144844 0.113148 881.144419 19.139058 10192.087495 -0.00000921 down 2.880e-08
875/3 -3.141252 0.111783 870.520594 19.317224 848.015060 -0.00000038 down 3.260e-08
875/4 -3.142880 0.111206 866.028066 19.194876 6555.649996 -0.00000474 down 1.770e-07
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/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 = 974.53 K
Uncertainty = 32.97 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/7f989049-338c-4dd5-b5b3-6e5b4c3947a3/Au/Dir_lammps/cost_table.out
Collected 49 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 49
Total wall time = 6:22:37
Total seconds = 22957
Total GPU hours = 6.38
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 974.5334539072469
STD_LMP = 32.97466686418229
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.13667976
PBE_energy_eV_per_atom = -3.07652308
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.02802425
PBE_energy_eV_per_atom = -2.97229701
DH_LMP_raw_PBE = 0.10865551 eV/atom
DH_LMP_PBE = 0.09078657 eV/atom
DH_PBE = 0.08635713 eV/atom
Cp_solid_PBE = 1.64906368e-04 eV/atom/K
Cp_liquid_PBE = 1.92472401e-04 eV/atom/K
Cp_avg_PBE = 1.78689385e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.10422607 eV/atom
MT_PBE = 926.98635559 K
Au1 1.0 2.5543819999999999 0.0000000000000000 1.4747729999999999 0.8514610000000000 2.4082949999999999 1.4747729999999999 0.0000000000000000 0.0000000000000000 2.9495459999999998 Au 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Au
No output files have been received yet.