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:
6.6612054399999998 -5.7385298499999999 7.8760232399999985
1.8340784600000006 -8.5987530000000003 -7.8760232399999985
9.6786641600000003 5.7349131399999997 -2.5968082799999976
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.804 11.804 11.546 94.676 85.325 90.193
In UNIT-cell, number of atoms: 3 4 total: 7
Inverse Matrix is:
4.2237522378955811E-002 1.8939626404648361E-002 7.0661654751327269E-002
-4.4721183425502901E-002 -5.8525907977924556E-002 4.1869217775550069E-002
5.8660738555997995E-002 -5.8660747726270619E-002 -2.9256394503452285E-002
In SUPER-cell, number of atoms: 60 80 total: 140
POSCAR_STRCT atoms = 140
Accepted radius = 11 with 140 atoms
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/data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps
['C', 'Al']
elements: ['C', 'Al']
counts: [60, 80]
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 = 9998.931490
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29045.043900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -10055.630080
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 9998.938670
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -160.729314
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 24139.856100
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -16928.779700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 3100.643695
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 27259.172900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -12607.911800
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = 6250.574210
Step reduced to 0.0025
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = -3674.459750
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 26066.682000
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = -783.610903
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
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Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
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Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6627.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6632.8493723864749
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 40730.655400
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = 24079.316100
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -10140.429040
Step reduced to 0.005
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -249.154282
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10816.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10797.426495750722
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 22780.954890
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -11264.741400
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 4614.729170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2452.14 K
Uncertainty = 10441.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10429.019206072524
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2259.258212
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 4283.748090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 6662.799641
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -18387.468730
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -11981.921610
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 2446.943894
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 499.373950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 8928.977310
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -21689.454000
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -12376.597570
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -2915.646433
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = 13389.292690
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = -4652.028520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.68 K
Uncertainty = 108.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2597.7557697093330 108.65604317184435
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
current fit
1 2597.7557697093330 108.65604317184435
possibilities:
current fit
0 2597.7557697093330 108.65604317184435
possibilities:
MP accuracy achieved. Stopping code...
summary.out
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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 -6.046677 0.128156 995.012884 11.966512 1474.198291 0.00000037 up 3.650e-09 P1 (1)
1500/1 -5.970742 0.192966 1498.202895 12.170602 1144.478721 -0.00000005 down 2.970e-08 P1 (1)
2000/1 -5.887505 0.254179 1973.459535 12.341076 6402.701220 -0.00000542 down 4.870e-09 P1 (1)
2400/1 -5.765589 0.308836 2397.826645 12.790381 -4627.597306 -0.00000499 down 1.330e-06 P1 (1)
2400/2 -5.812263 0.305783 2374.120715 12.568923 3960.878113 -0.00000296 down 1.070e-07 P1 (1)
2400/3 -5.793427 0.306971 2383.343350 12.611977 3369.228288 -0.00000410 down 1.640e-07 P1 (1)
2400/4 -5.783917 0.311384 2417.608835 12.645658 3031.611884 -0.00000333 down 1.180e-08 P1 (1)
2800/1 -5.211475 0.359547 2791.544380 14.860100 28603.305405 0.00001232 up 1.590e-04 P1 (1)
2800/2 -5.219482 0.354888 2755.372205 14.765241 23667.932730 0.00001111 up 2.030e-04 P1 (1)
2800/3 -5.244406 0.357305 2774.139755 14.319440 31993.377250 0.00003982 up 1.730e-04 P1 (1)
2800/4 -5.220752 0.356915 2771.110300 14.824891 25336.487150 0.00000858 up 2.290e-04 P1 (1)
500/1 -6.117494 0.063954 496.541910 11.791734 -149.694159 0.00000015 up 4.240e-10 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2597.94 K
Uncertainty = 108.71 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/762a5d1d-6339-4f37-acbd-2fe67554b4e3/C3Al4/Dir_lammps/cost_table.out
Collected 46 log files
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Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 46
Total wall time = 11:40:28
Total seconds = 42028
Total GPU hours = 11.67
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2597.943487617562
STD_LMP = 108.71090075621684
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.78615991
PBE_energy_eV_per_atom = -5.78939403
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.21670821
PBE_energy_eV_per_atom = -5.22484314
DH_LMP_raw_PBE = 0.56945170 eV/atom
DH_LMP_PBE = 0.50163718 eV/atom
DH_PBE = 0.49673638 eV/atom
Cp_solid_PBE = 1.69536279e-04 eV/atom/K
Cp_liquid_PBE = 1.69536279e-04 eV/atom/K
Cp_avg_PBE = 1.69536279e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.56455089 eV/atom
MT_PBE = 2572.56257688 K
Al4 C3 1.0 3.2630918800000002 -0.0036167100000000 7.8760232400000003 1.5640350999999999 2.8638398600000001 7.8760232400000003 -0.0061025500000000 -0.0036167100000000 8.5252253099999997 C Al 3 4 direct 0.7832752600000000 0.7832752600000000 0.7832752600000000 C 0.2167247400000000 0.2167247400000000 0.2167247400000000 C -0.0000000000000000 -0.0000000000000000 0.0000000000000000 C 0.8698780600000000 0.8698780600000000 0.8698780600000000 Al 0.1301219400000000 0.1301219400000000 0.1301219400000000 Al 0.7064868000000000 0.7064868000000000 0.7064868000000000 Al 0.2935132000000000 0.2935132000000000 0.2935132000000000 Al
No output files have been received yet.