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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*** 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
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = -6006.917410
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 1320.982061
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 = -1203.042243
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 = -3195.343687
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 = -822.613240
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = 7590.38 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7619.8389005029867
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 = -6763.430270
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 1462.533980
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = 7611.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7624.4969302542431
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: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -3260.960183
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = 7387.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7389.3310206609694
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: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -5698.337922
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 2695.289169
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 = 188.312315
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 = 2388.477190
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 = 692.784022
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 = 1992.992632
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 = 4281.192380
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = 3084.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1143.4343399999998 3078.2407913205489
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 = -7346.819660
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 3002.031020
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 = 2405.533710
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 = -829.056968
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: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -3833.816098
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/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = 1211.34 K
Uncertainty = 224.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1210.9792629972092 223.84370897977422
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: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = -5807.615765
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 422.890450
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 = 5518.096850
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = -8602.793070
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 3
Current scale = 0.995
Pressure = -1636.731701
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 = -5550.899030
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 4663.151828
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = 1144.56 K
Uncertainty = 59.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1144.8011777354900 58.898119960978768
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 1144.8011777354900 58.898119960978768
possibilities:
current fit
1 1144.9506213604425 59.058533450736562
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 -5.152084 0.126562 986.832496 20.611904 -5272.906642 -0.00000542 down 1.350e-06 P1 (1)
1000/2 -5.160158 0.127060 990.715802 20.621164 -3893.830955 -0.00000441 down 1.660e-06 P1 (1)
1000/3 -5.279675 0.128297 1000.364212 20.923751 -13190.162745 -0.00001480 down 1.200e-07 P1 (1)
1000/4 -5.223049 0.134891 1051.776060 20.816578 -8054.959380 -0.00001872 down 7.790e-07 P1 (1)
1125/1 -5.263836 0.145109 1131.453118 20.875631 -9909.912765 -0.00002204 down 5.590e-08 P1 (1)
1125/2 -5.239332 0.150954 1177.025935 20.897513 -9999.211550 -0.00002332 down 1.250e-06 P1 (1)
1125/3 -5.126778 0.145199 1132.156045 20.289369 4038.086926 -0.00001053 down 4.310e-06 P1 (1)
1125/4 -5.106971 0.143748 1120.842965 20.482737 -3499.137278 -0.00000879 down 8.570e-06 P1 (1)
1250/1 -5.024838 0.164056 1279.183350 19.626458 2723.860120 -0.00000277 down 2.930e-05 P1 (1)
1250/2 -5.089302 0.162527 1267.261310 20.088400 4612.962717 -0.00000986 down 1.630e-05 P1 (1)
1250/3 -5.138120 0.170643 1330.546835 20.307107 8384.371230 -0.00001466 down 9.140e-07 P1 (1)
1250/4 -5.020060 0.160245 1249.473885 20.057461 -4457.324387 0.00000085 up 4.050e-05 P1 (1)
1375/1 -4.977061 0.172866 1347.877800 19.611848 1420.029209 0.00000118 up 2.620e-05 P1 (1)
1375/2 -4.989864 0.177360 1382.919430 19.840073 -947.362942 0.00000412 up 3.430e-05 P1 (1)
1375/3 -5.027102 0.175074 1365.097500 19.978028 -1507.609520 0.00000163 up 3.770e-05 P1 (1)
1375/4 -4.926217 0.176183 1373.746600 19.639243 -3883.477985 0.00000790 up 5.620e-05 P1 (1)
1500/1 -4.821703 0.193763 1510.817395 18.686891 -2270.164118 0.00001287 up 2.060e-04 P1 (1)
2000/1 -4.766031 0.256025 1996.293420 19.190181 260.983367 -0.00000534 down 3.560e-04 P1 (1)
500/1 -5.278011 0.064829 505.484375 20.368153 4440.329375 -0.00000037 down 1.870e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/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 = 1144.75 K
Uncertainty = 59.04 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/eecb6961-76cf-4c3d-b575-ba8121dbfbe3/Si2/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 46
Total wall time = 6:53:31
Total seconds = 24811
Total GPU hours = 6.89
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1144.7493461114275
STD_LMP = 59.03937645562677
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.22549636
PBE_energy_eV_per_atom = -5.20399562
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.08097644
PBE_energy_eV_per_atom = -5.04346666
DH_LMP_raw_PBE = 0.14451992 eV/atom
DH_LMP_PBE = 0.12925122 eV/atom
DH_PBE = 0.14526025 eV/atom
Cp_solid_PBE = 7.91710674e-05 eV/atom/K
Cp_liquid_PBE = 3.98477143e-04 eV/atom/K
Cp_avg_PBE = 1.18756601e-04 eV/atom/K
DeltaT_PBE = 128.57 K
DH_raw_PBE = 0.16052895 eV/atom
MT_PBE = 1286.53776785 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.