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/f64eface-14cc-4bdb-accb-ab0a33a25d00/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 = -6006.919050
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 1320.975294
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 = -1199.888429
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 = -1645.445761
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 = 32.303390
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/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 = 7602.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7588.7100115170897
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 = -6535.486620
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 1673.023694
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/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 = 7635.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7611.4255980592634
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 = 4106.113850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/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 = 7390.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7384.8699046566044
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 = 3194.669531
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 = 1755.865790
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 = 1848.234110
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 = 244.145004
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 = -151.304384
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 = 3084.415330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1184.41 K
Uncertainty = 3344.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1184.4100810000000 3346.4415341403669
500 1 0 1
1000 1 0 1
1125 3 1 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 = -7120.211000
Step reduced to 0.005
New scale = 0.99
==============================
Iteration 2
Current scale = 0.99
Pressure = 3372.771770
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 = 4946.483230
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 = 1006.315316
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 = 3869.056043
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/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1221.94 K
Uncertainty = 125.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1221.9679252825044 125.84731651422878
500 1 0 1
1000 4 0 4
1125 3 1 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 = -126.462178
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 = 2471.677390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 4697.583014
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/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1183.10 K
Uncertainty = 48.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1182.8755540699353 48.892307954135163
500 1 0 1
1000 4 0 4
1125 3 1 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1182.8755540699353 48.892307954135163
possibilities:
current fit
1 1183.3497369167417 49.011984304538089
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 -5.147908 0.127740 996.019965 20.552008 -1851.857916 -0.00000660 down 1.810e-06
1000/2 -5.181383 0.125531 978.796549 21.094739 -9834.257785 -0.00000256 down 2.140e-07
1000/3 -5.282457 0.129678 1011.130382 20.764434 -7255.291845 -0.00002370 down 1.870e-08
1000/4 -5.154973 0.128951 1005.464198 20.956225 -9348.324725 -0.00000655 down 2.240e-06
1125/1 -5.161461 0.145279 1132.780095 21.127149 -12831.770480 -0.00000320 down 9.400e-07
1125/2 -5.263518 0.145482 1134.358925 20.752328 -4912.595275 -0.00003710 down 1.120e-07
1125/3 -5.119780 0.145654 1135.698650 20.356183 -1137.371083 -0.00000682 down 1.270e-05
1125/4 -5.257962 0.149994 1169.544700 20.736742 -6056.861928 -0.00003045 down 1.500e-06
1250/1 -5.017031 0.163034 1271.214560 19.710625 4926.691441 -0.00000891 down 4.120e-05
1250/2 -5.099615 0.162205 1264.750625 20.567162 -6054.368903 -0.00000592 down 1.180e-06
1250/3 -5.048462 0.157192 1225.662785 20.098063 1565.869461 -0.00000352 down 1.290e-05
1250/4 -5.017635 0.158290 1234.225235 19.826179 -988.382806 -0.00000015 down 2.270e-05
1375/1 -4.841946 0.171298 1335.653935 19.385820 -11496.274563 0.00002245 up 9.140e-05
1375/2 -5.036726 0.176596 1376.964600 20.041036 -1875.702889 -0.00000411 down 2.420e-05
1375/3 -4.986176 0.178494 1391.763560 19.811859 -1504.858842 -0.00000074 down 3.150e-05
1375/4 -4.998468 0.175112 1365.395735 19.870834 -333.471095 -0.00000080 down 5.240e-05
1500/1 -4.823102 0.194547 1516.929630 19.209157 -9033.669540 0.00002457 up 1.680e-04
2000/1 -4.761416 0.254945 1987.866995 19.140932 -639.676058 -0.00000260 down 3.790e-04
500/1 -5.350094 0.063295 493.529793 20.420845 4029.294055 -0.00000905 down 1.500e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/summary.out
Collected 19 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 4 | 0 | 4
1125 | 3 | 1 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1182.64 K
Uncertainty = 49.04 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/f64eface-14cc-4bdb-accb-ab0a33a25d00/Si2/Dir_lammps/cost_table.out
Collected 41 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 19
Total log files (incl. subruns) = 41
Total wall time = 17:55:35
Total seconds = 64535
Total GPU hours = 17.93
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1182.6357468464196
STD_LMP = 49.04306730072864
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.20020557
PBE_energy_eV_per_atom = -5.17830159
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.04795693
PBE_energy_eV_per_atom = -5.00822741
DH_LMP_raw_PBE = 0.15224863 eV/atom
DH_LMP_PBE = 0.10544866 eV/atom
DH_PBE = 0.12327421 eV/atom
Cp_solid_PBE = 2.77613044e-04 eV/atom/K
Cp_liquid_PBE = 3.87986519e-04 eV/atom/K
Cp_avg_PBE = 3.32799781e-04 eV/atom/K
DeltaT_PBE = 140.62 K
DH_raw_PBE = 0.17007418 eV/atom
MT_PBE = 1382.55417475 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.