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:
-4.6334992999999995 6.5527562000000001 -8.0254566199999999
-9.2669986199999990 -6.5527562000000001 -2.0200000001580065E-006
-4.6334992999999995 6.5527562000000001 8.0254566199999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.350 11.350 11.350 90.000 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-3.5969925467998126E-002 -7.1939869043194674E-002 -3.5969943575196547E-002
5.0869186239979200E-002 -5.0869179728330820E-002 5.0869173436253773E-002
-6.2301750999932508E-002 0.0000000000000000 6.2301750999932508E-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/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps
['Ge']
elements: ['Ge']
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 = -5567.953570
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 832.171226
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 = 12442.754190
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = 1849.331843
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 6090.334930
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -4823.807646
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 1300.726156
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/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 = 8274.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8284.1698417608513
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: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 5641.297962
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -3970.978319
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 506.77 K
Uncertainty = 3017.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 506.76979158600000 3020.6620953850079
500 1 0 1
750 0 1 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 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = -9651.125270
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 2
Current scale = 0.9999999999999999
Pressure = -1958.177046
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 635.44 K
Uncertainty = 3005.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 635.43862111999988 3001.9821485118377
500 1 0 1
625 1 0 1
750 0 1 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = -4507.863820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = -3691.850836
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = -3798.044684
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = -3920.567090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = -4622.391648
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = -3720.461648
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 3 | 1 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 638.71 K
Uncertainty = 68.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 638.35793394636244 69.246763048301759
500 1 0 1
625 3 1 4
750 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 2136.029715
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 2811.803147
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 1919.771201
Converged!
Now running full trajectory...
Completed!
==============================
625, 625, 4
Adaptive temp step = 100
625
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
500, 500, 4
Adaptive temp step = 100
500
625, 625, 4
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 649.38 K
Uncertainty = 36.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 649.32230725791680 36.284320516925654
500 4 0 4
625 3 1 4
750 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 649.32230725791680 36.284320516925654
possibilities:
current fit
0 649.32230725791680 36.284320516925654
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 -4.176562 0.128976 1005.660866 22.340733 924.290270 0.00000501 up 9.690e-05
1500/1 -4.122254 0.191979 1496.907395 23.515045 1084.565604 -0.00000378 down 2.350e-04
2000/1 -4.061169 0.257478 2007.623585 24.982973 798.117314 0.00000222 up 2.730e-04
500/1 -4.435234 0.065945 514.186808 23.932611 690.934168 -0.00000364 down 1.420e-06
500/2 -4.452108 0.064970 506.590366 24.135379 -3058.900631 -0.00000645 down 3.570e-07
500/3 -4.444334 0.065002 506.840863 24.107921 1649.730038 -0.00000489 down 7.070e-07
500/4 -4.453328 0.062995 491.185868 24.000523 102.875630 -0.00000535 down 6.830e-07
625/1 -4.413717 0.081314 634.022707 23.936571 -2336.719459 -0.00000340 down 1.640e-06
625/2 -4.476958 0.086163 671.837131 24.003200 -5401.323873 -0.00002041 down 3.210e-06
625/3 -4.409684 0.080672 629.018411 24.113148 -3573.382177 -0.00000808 down 5.640e-07
625/4 -4.499253 0.087035 678.629998 24.180639 -10231.185110 -0.00002366 down 1.510e-06
750/1 -4.444330 0.101384 790.517630 23.895298 -87.028116 -0.00001921 down 5.840e-06
750/2 -4.398384 0.097844 762.912142 23.898616 -120.152813 -0.00000711 down 3.740e-06
750/3 -4.382011 0.096798 754.760796 23.604996 2801.042191 -0.00000647 down 1.290e-05
750/4 -4.377188 0.097550 760.622288 23.543994 2679.139289 -0.00000909 down 1.300e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 4 | 0 | 4
625 | 3 | 1 | 4
750 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 649.37 K
Uncertainty = 36.38 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9e15f976-bad5-4dfc-a081-a0fd4a165d01/Ge2/Dir_lammps/cost_table.out
Collected 35 log files
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Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 35
Total wall time = 13:24:52
Total seconds = 48292
Total GPU hours = 13.41
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 649.3665886669005
STD_LMP = 36.37554370135958
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.44802335
PBE_energy_eV_per_atom = -4.32622018
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.43578734
PBE_energy_eV_per_atom = -4.31210129
DH_LMP_raw_PBE = 0.01223600 eV/atom
DH_LMP_PBE = 0.01606039 eV/atom
DH_PBE = 0.01794327 eV/atom
Cp_solid_PBE = -1.48726042e-05 eV/atom/K
Cp_liquid_PBE = 3.04391125e-04 eV/atom/K
Cp_avg_PBE = -2.23089063e-05 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.01411888 eV/atom
MT_PBE = 725.49664677 K
Ge2 1.0 3.4751244799999998 0.0000000000000000 2.0063646600000000 1.1583748300000001 3.2763781000000001 2.0063646600000000 0.0000000000000000 0.0000000000000000 4.0127283100000000 Ge 2 direct 0.8750000000000000 0.8750000000000000 0.8750000000000000 Ge 0.1250000000000000 0.1250000000000000 0.1250000000000000 Ge
No output files have been received yet.