Melting Temperature Fit
Download MPFit Figure
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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:
-4.4447639999999993 6.2858479999999997 -7.6985560000000000
-8.8895280000000003 -6.2858479999999997 0.0000000000000000
-4.4447639999999993 6.2858479999999997 7.6985560000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.887 10.887 10.887 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-3.7497303943846434E-002 -7.4994607887692868E-002 -3.7497303943846434E-002
5.3029174955126712E-002 -5.3029174955126705E-002 5.3029174955126712E-002
-6.4947244652113975E-002 0.0000000000000000 6.4947244652113975E-002
In SUPER-cell, number of atoms: 64 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps
['Si']
elements: ['Si']
counts: [64]
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 = -6006.921080
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 1321.013196
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -1203.985780
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -2608.237909
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -1670.772090
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7592.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7607.1796229515985
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -6417.552580
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 2111.246444
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/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
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7594.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7605.4172213470019
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 4090.683500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/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
1000 | 1 | 0 | 1
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7374.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7398.3719198863819
500 1 0 1
1000 1 0 1
1125 1 0 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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 3417.403832
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 1405.406747
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 2388.709120
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 864.108389
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 1117.140360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -235.083421
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 2 | 2 | 4
1250 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1143.43 K
Uncertainty = 3085.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1143.4343399999998 3079.2450730682249
500 1 0 1
1000 1 0 1
1125 2 2 4
1250 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1125.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -7515.984330
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 3088.849900
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 4923.922100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 517.962177
Converged!
Now running full trajectory...
Completed!
==============================
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 3708.989955
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/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 2 | 2 | 4
1250 | 1 | 3 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1211.19 K
Uncertainty = 225.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1212.1702613942466 225.74145201579157
500 1 0 1
1000 4 0 4
1125 2 2 4
1250 1 3 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
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 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000
1125, 1125, 4
Adaptive temp step = 100
1125
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -1492.864455
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 5115.164940
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = -7382.296301
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 3
Current scale = 0.995
Pressure = -2841.225591
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -3431.905270
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 2 | 2 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1144.83 K
Uncertainty = 59.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1144.8567636672124 58.600280043896568
500 1 0 1
1000 4 0 4
1125 2 2 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1144.8567636672124 58.600280043896568
possibilities:
current fit
1 1144.8010140455306 58.988677200167317
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 -5.180656 0.129041 1006.163356 20.548398 -3354.437370 -0.00000870 down 1.200e-06
1000/2 -5.210582 0.128457 1001.609867 20.896415 -8238.527695 -0.00001252 down 1.690e-08
1000/3 -5.281832 0.128526 1002.147553 20.812731 -8433.719145 -0.00001938 down 7.240e-08
1000/4 -5.201772 0.127590 994.850107 20.950764 -8977.579455 -0.00001291 down 1.680e-08
1125/1 -5.186735 0.145819 1136.984520 20.807441 -3411.254877 -0.00001190 down 4.610e-07
1125/2 -5.122279 0.144188 1124.271830 20.572221 -2099.436773 -0.00000717 down 6.100e-06
1125/3 -5.136077 0.142679 1112.501205 20.616786 2984.223260 -0.00001089 down 9.680e-07
1125/4 -5.129383 0.146327 1140.947760 20.628949 -3473.003516 -0.00000839 down 1.060e-05
1250/1 -5.039420 0.162610 1267.908110 19.939175 4769.485401 -0.00000780 down 3.000e-05
1250/2 -5.010993 0.155935 1215.862315 19.828541 1235.233053 -0.00000354 down 2.230e-05
1250/3 -5.077414 0.161402 1258.489215 20.294378 -1041.372635 -0.00001031 down 1.750e-05
1250/4 -5.160502 0.167735 1307.868330 20.671139 -1959.421630 -0.00002110 down 1.590e-07
1375/1 -5.007759 0.178533 1392.069725 19.636280 2742.895613 -0.00000770 down 4.770e-05
1375/2 -5.062847 0.179673 1400.957960 20.098185 4301.596040 -0.00000709 down 1.400e-05
1375/3 -4.953064 0.171776 1339.382890 19.658270 -1524.391296 0.00001416 up 7.590e-05
1375/4 -4.980989 0.178924 1395.117600 19.740909 -2468.175961 0.00000531 up 4.860e-05
1500/1 -4.822472 0.192409 1500.263440 18.696772 -528.368492 0.00000157 up 2.050e-04
2000/1 -4.774744 0.259111 2020.350175 19.191925 2618.467561 -0.00000419 down 3.580e-04
500/1 -5.292258 0.065428 510.157870 20.387505 4354.143891 -0.00000518 down 9.320e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 11
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 2 | 2 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1145.09 K
Uncertainty = 59.25 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/5f8f05b0-1ec3-43b8-a4c6-056f9e30b290/Si2/Dir_lammps/cost_table.out
Collected 43 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 43
Total wall time = 18:14:01
Total seconds = 65641
Total GPU hours = 18.23
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1145.0942355118268
STD_LMP = 59.25465400774558
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.19300535
PBE_energy_eV_per_atom = -5.16980881
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.07188327
PBE_energy_eV_per_atom = -5.03404297
DH_LMP_raw_PBE = 0.12112208 eV/atom
DH_LMP_PBE = 0.08520503 eV/atom
DH_PBE = 0.09984879 eV/atom
Cp_solid_PBE = 1.86236542e-04 eV/atom/K
Cp_liquid_PBE = 3.92843210e-04 eV/atom/K
Cp_avg_PBE = 2.79354813e-04 eV/atom/K
DeltaT_PBE = 128.57 K
DH_raw_PBE = 0.13576584 eV/atom
MT_PBE = 1341.89578897 K
Si2 1.0 3.3335729999999999 0.0000000000000000 1.9246390000000000 1.1111910000000000 3.1429239999999998 1.9246390000000000 0.0000000000000000 0.0000000000000000 3.8492780000000000 Si 2 direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 Si 0.1250000000000000 0.1250000000000000 0.1250000000000000 Si
No output files have been received yet.