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:
1.9624410000000001 -10.197144000000000 6.3571609999999996
9.8122050000000005 -3.3990479999999996 -6.3571609999999996
7.8497640000000004 6.7980959999999993 6.3571609999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.176 12.176 12.176 84.774 95.226 84.774
In UNIT-cell, number of atoms: 2 2 total: 4
Inverse Matrix is:
1.2132606182567427E-002 6.0663030912837139E-002 4.8530424730269708E-002
-6.3042862085417525E-002 -2.1014287361805845E-002 4.2028574723611684E-002
5.2434307284860857E-002 -5.2434307284860857E-002 5.2434307284860864E-002
In SUPER-cell, number of atoms: 42 42 total: 84
POSCAR_STRCT atoms = 84
Accepted radius = 11 with 84 atoms
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/projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps
['Li', 'Cl']
elements: ['Li', 'Cl']
counts: [42, 42]
solid atom IDs: 1:84
liquid atom IDs: 85:168
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 = 9425.674390
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5220.766960
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 1185.335226
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 13635.920980
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 9442.799590
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 5623.860741
New scale = 1.05
==============================
Iteration 4
Current scale = 1.05
Pressure = 2767.547558
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 9194.458120
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5902.768190
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 4595.275020
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 11296.791940
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 7460.146500
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 6713.676180
New scale = 1.1
==============================
Iteration 4
Current scale = 1.1
Pressure = 4922.614750
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/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 = 8255.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8290.6210213837076
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: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 8319.754940
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5260.975170
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 1857.330978
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/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 = 8255.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8261.9160991589888
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2964.667890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/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
750 | 1 | 0 | 1
875 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 758.85 K
Uncertainty = 3305.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3299.4717876906093
500 1 0 1
750 1 0 1
875 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 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3161.393299
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 429.593046
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1142.319366
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2011.629471
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2456.859882
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 3516.809350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 660.51 K
Uncertainty = 175.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 660.02934405255439 174.74995366885770
500 1 0 1
750 2 2 4
875 0 4 4
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
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1003.810921
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 1
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 1 | 0 | 1
750 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 720.43 K
Uncertainty = 89.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 721.10288772522154 89.220944943524401
500 1 0 1
625 1 0 1
750 2 2 4
875 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 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
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: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2999.213535
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -107.088631
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2324.176304
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 749.14 K
Uncertainty = 34.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 748.89193118298147 34.202686950291579
500 1 0 1
625 4 0 4
750 2 2 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 748.89193118298147 34.202686950291579
possibilities:
current fit
0 748.89193118298147 34.202686950291579
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 -3.469016 0.126782 986.702686 26.350294 1682.102261 0.00000058 up 6.750e-05
1500/1 -3.390234 0.192560 1498.630390 28.328937 3508.277132 0.00000252 up 2.060e-04
2000/1 -3.314525 0.256509 1996.325745 30.519701 3544.570286 0.00000222 up 2.990e-04
500/1 -3.627342 0.064642 503.083696 22.657793 553.905858 0.00000016 up 2.390e-07
625/1 -3.591324 0.080479 626.343730 23.662404 276.121092 -0.00000287 down 1.650e-08
625/2 -3.599439 0.080185 624.051321 23.381700 697.613136 -0.00000255 down 7.800e-08
625/3 -3.594489 0.080791 628.769293 23.699322 -381.721356 -0.00000354 down 7.990e-07
625/4 -3.599087 0.081138 631.471785 23.452591 1578.843440 -0.00000433 down 9.670e-07
750/1 -3.560791 0.098313 765.139849 24.385299 -1509.532815 -0.00000205 down 1.410e-06
750/2 -3.515087 0.095127 740.343363 25.184428 1524.083175 0.00000222 up 2.930e-05
750/3 -3.512905 0.096460 750.719131 25.209411 1190.133678 0.00000331 up 3.230e-05
750/4 -3.568210 0.096942 754.463789 24.489341 -2453.956068 -0.00000557 down 1.490e-06
875/1 -3.489668 0.112251 873.607896 25.804696 1094.696700 0.00000224 up 3.250e-05
875/2 -3.491103 0.111097 864.630432 25.662273 1892.833621 0.00000290 up 5.070e-05
875/3 -3.488539 0.113077 880.039027 25.649585 2283.774242 0.00000218 up 5.560e-05
875/4 -3.488968 0.112200 873.215756 25.977184 168.559470 0.00000152 up 5.180e-05
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
625 | 4 | 0 | 4
750 | 2 | 2 | 4
875 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 748.94 K
Uncertainty = 34.25 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/bb86c7a2-d981-42de-9e16-59f5009567b0/Li2Cl2/Dir_lammps/cost_table.out
Collected 44 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 44
Total wall time = 19:55:46
Total seconds = 71746
Total GPU hours = 19.93
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 748.9378078842395
STD_LMP = 34.254739865893
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.58787335
PBE_energy_eV_per_atom = -3.59581840
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.49685423
PBE_energy_eV_per_atom = -3.50796415
DH_LMP_raw_PBE = 0.09101913 eV/atom
DH_LMP_PBE = 0.05541490 eV/atom
DH_PBE = 0.05225002 eV/atom
Cp_solid_PBE = 2.72787857e-04 eV/atom/K
Cp_liquid_PBE = 1.54462924e-04 eV/atom/K
Cp_avg_PBE = 2.13625390e-04 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.08785425 eV/atom
MT_PBE = 706.16423075 K
Li2 Cl2 1.0 1.9624410000000001 -3.3990480000000001 0.0000000000000000 1.9624410000000001 3.3990480000000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.3571609999999996 Li Cl 2 2 direct 0.0000000000000000 0.0000000000000000 0.3760170000000000 Li 0.3333320000000000 0.6666640000000000 0.8760170000000000 Li 0.0000000000000000 0.0000000000000000 0.9989840000000000 Cl 0.3333320000000000 0.6666640000000000 0.4989830000000000 Cl
No output files have been received yet.