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)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -10.657164180000001
-7.9188089700000006 8.2294698799999999 0.0000000000000000
7.9188180300000006 8.2294699300000005 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.657 11.421 11.421 87.796 90.000 90.000
In UNIT-cell, number of atoms: 1 2 total: 3
Inverse Matrix is:
0.0000000000000000 -6.3140772480489937E-002 6.3140772096863931E-002
0.0000000000000000 6.0757289570244725E-002 6.0757220057213679E-002
-9.3833592418203687E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 45 90 total: 135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = -1958.263169
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 22348.181500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -35587.431700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6806.224360
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 22348.259200
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 7366.087830
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 19529.649700
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -36621.855800
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -8902.917410
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 19541.987300
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 5728.928000
New scale = 1.0100000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 118899.306400
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 66727.904100
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 8812.460670
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -34542.856100
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -8490.637491
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6626.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.8489343452811
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 68812.991000
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 34766.173300
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -4268.083774
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
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 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9746.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9750.3416703597395
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 26324.955900
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -5028.183112
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = 17846.846340
Step reduced to 0.0025
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = 3562.890240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14272.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14286.316833207591
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 14729.194770
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -17418.910390
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -1129.855790
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
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 | 1 | 0 | 1
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14397.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14378.944591663438
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -7627.048500
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 9128.586460
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 7419.157191
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -4020.737090
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -7711.513093
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 9421.632020
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 2543.441525
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 12446.670880
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -21322.596563
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -11113.530360
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 3242.132642
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -13938.682198
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 2
Current scale = 1.0500000000000007
Pressure = 11174.292030
Step reduced to 0.0025
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = 9224.206860
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = 2023.542360
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -676.014367
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = -3024.135198
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.34 K
Uncertainty = 106.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.5182085198594 106.84804372950292
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
current fit
1 2997.5182085198594 106.84804372950292
possibilities:
current fit
0 2997.5182085198594 106.84804372950292
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 -8.228886 0.130015 1009.576646 10.569462 -3448.763580 -0.00000007 down 9.670e-09
1500/1 -8.159910 0.194465 1510.036775 10.701729 -2160.060861 -0.00000003 down 3.960e-09
2000/1 -8.021680 0.261106 2027.511965 10.776668 33158.929050 -0.00001427 down 1.180e-08 P1 (1)
2800/1 -7.746941 0.370311 2875.499100 11.659394 -31667.580450 -0.00003631 down 2.690e-06 P1 (1)
2800/2 -7.699804 0.365841 2840.786895 11.722685 -19217.133715 -0.00002855 down 3.230e-07 P1 (1)
2800/3 -7.678906 0.362799 2817.167180 11.743518 -12506.426945 -0.00002083 down 4.270e-07 P1 (1)
2800/4 -7.781932 0.369927 2872.521900 11.640250 -35789.278850 -0.00004128 down 1.730e-06 P1 (1)
3200/1 -7.583486 0.415642 3227.499990 12.043478 -25050.617520 -0.00002799 down 5.880e-06 P1 (1)
3200/2 -7.461090 0.409853 3182.551695 12.169612 -2462.496740 -0.00000079 down 8.040e-06 P1 (1)
3200/3 -7.506588 0.416818 3236.633910 12.163847 -9231.046065 -0.00001329 down 7.700e-06 P1 (1)
3200/4 -7.497292 0.411294 3193.740950 12.076316 2902.661959 -0.00000383 down 1.330e-05 P1 (1)
3600/1 -7.231735 0.461284 3581.915170 12.822190 -2119.691278 0.00001181 up 3.990e-05 P1 (1)
500/1 -8.293780 0.063637 494.147877 10.411070 1631.759984 0.00000029 up 3.990e-10
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 5
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 | 4 | 0 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2997.83 K
Uncertainty = 106.57 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/53eea05e-dadf-4e0a-ac5f-5533c89b2491/ZrB2/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 56
Total wall time = 15:15:48
Total seconds = 54948
Total GPU hours = 15.26
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.8298739442225
STD_LMP = 106.56833015551294
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.76375639
PBE_energy_eV_per_atom = -7.73983408
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.51466111
PBE_energy_eV_per_atom = -7.51149161
DH_LMP_raw_PBE = 0.24909528 eV/atom
DH_LMP_PBE = 0.11141187 eV/atom
DH_PBE = 0.09065907 eV/atom
Cp_solid_PBE = 2.29472345e-04 eV/atom/K
Cp_liquid_PBE = 6.26705556e-04 eV/atom/K
Cp_avg_PBE = 3.44208517e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.22834247 eV/atom
MT_PBE = 2439.42097244 K
Zr1 B2 1.0 3.1675254000000002 0.0000000100000000 0.0000000000000000 -1.5837611899999999 2.7431566300000001 0.0000000000000000 0.0000000000000000 -0.0000000000000000 3.5523880600000002 Zr B 1 2 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Zr 0.3333330000000000 0.6666670000000000 0.5000000000000000 B 0.6666670000000000 0.3333330000000000 0.5000000000000000 B
No output files have been received yet.