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:
-9.2829169500000006 0.0000000000000000 6.6104225799999998
4.6414569599999993 -8.0392422299999993 6.6104225799999998
4.6414599900000013 8.0392422299999993 6.6104225799999998
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.396 11.396 11.396 89.730 89.730 89.730
In UNIT-cell, number of atoms: 2 1 total: 3
Inverse Matrix is:
-7.1816506627980406E-002 3.5908253313990203E-002 3.5908253313990203E-002
1.3533863577675297E-008 -6.2194923364189247E-002 6.2194909830325669E-002
5.0425419751808566E-002 5.0425419751808566E-002 5.0425419751808566E-002
In SUPER-cell, number of atoms: 108 54 total: 162
POSCAR_STRCT atoms = 162
Accepted radius = 11 with 162 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps
['B', 'Ta']
elements: ['B', 'Ta']
counts: [108, 54]
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 = -3265.009401
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 = 29162.358800
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -44556.893700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8436.603830
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 29162.376800
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 10377.987771
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 = 26756.993240
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -42934.471000
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -9315.570050
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 26756.101630
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 8891.528888
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 = 24407.286288
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -42017.059400
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = -4519.142890
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 = 6610.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6613.9856360875292
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: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 107021.153400
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 14784.207920
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -24449.968780
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -1475.476470
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 = 9753.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9734.0463593448258
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 70016.362690
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 42739.277300
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -9882.775065
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 4437.508810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 = 14264.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14248.746839742660
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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -22967.041508
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -9340.579170
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = 24928.722500
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 4
Current scale = 1.0375000000000008
Pressure = -2945.234800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3200 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3278.76 K
Uncertainty = 13753.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13751.195506957190
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 5775.741930
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -42906.025000
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -18139.678005
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = 6354.751560
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = 17077.826700
New scale = 1.0425000000000009
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = -16296.135934
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 2
Current scale = 1.037500000000001
Pressure = 21983.528000
Step reduced to 0.0025
New scale = 1.040000000000001
==============================
Iteration 3
Current scale = 1.040000000000001
Pressure = -903.851030
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = 2598.989100
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 4777.142965
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 8454.259200
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -37292.096760
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 3801.623533
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -18782.907840
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = 10377.520210
Step reduced to 0.0025
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = 5705.934465
New scale = 1.0500000000000007
==============================
Iteration 4
Current scale = 1.0500000000000007
Pressure = -1149.689359
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 7
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 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2952.93 K
Uncertainty = 361.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2954.7519988009758 359.48163769699329
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 3 4
3600 0 4 4
=== 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
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 26086.072300
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -23747.312380
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = -9857.522673
New scale = 1.0300000000000007
==============================
Iteration 4
Current scale = 1.0300000000000007
Pressure = 1316.584619
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0300000000000007
==============================
Iteration 1
Current scale = 1.0300000000000007
Pressure = 28632.689700
New scale = 1.0400000000000007
==============================
Iteration 2
Current scale = 1.0400000000000007
Pressure = -22497.134520
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 3
Current scale = 1.0350000000000008
Pressure = -11727.838035
New scale = 1.030000000000001
==============================
Iteration 4
Current scale = 1.030000000000001
Pressure = 19115.771100
Step reduced to 0.0025
New scale = 1.0325000000000009
==============================
Iteration 5
Current scale = 1.0325000000000009
Pressure = 2927.502278
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 2503.778790
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3117.15 K
Uncertainty = 116.96 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3117.2734966086059 116.42645077617662
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 1 3 4
3600 0 4 4
current fit
1 3117.2734966086059 116.42645077617662
possibilities:
current fit
0 3117.2734966086059 116.42645077617662
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 -8.924819 0.128466 996.929824 9.565695 -2019.503117 0.00000035 up 1.930e-09
1500/1 -8.855097 0.192028 1490.191720 9.701939 -2528.512937 0.00000109 up 1.440e-08
2000/1 -8.785199 0.258719 2007.736345 9.828306 460.704459 0.00000049 up 2.020e-08
2800/1 -8.624732 0.362627 2814.093665 10.112288 6333.353402 -0.00000842 down 1.750e-07
2800/2 -8.614067 0.358355 2780.937590 10.096491 16468.305035 -0.00000279 down 4.890e-08
2800/3 -8.615207 0.362410 2812.402835 10.207851 -11414.704455 -0.00001912 down 1.900e-07
2800/4 -8.516607 0.363622 2821.813670 10.339480 8263.210124 -0.00000104 down 1.130e-06
3200/1 -8.329619 0.406577 3155.155950 10.836106 -1267.564537 0.00001350 up 2.220e-06
3200/2 -8.343292 0.411528 3193.577185 10.738611 11038.029745 0.00000745 up 6.440e-06
3200/3 -8.337800 0.416250 3230.219200 10.850239 -10108.941936 0.00000630 up 4.920e-06
3200/4 -8.339229 0.410326 3184.247170 10.790687 234.157667 0.00001041 up 4.500e-06
3600/1 -8.063400 0.454592 3527.763265 11.339606 23059.494685 0.00003637 up 1.860e-05
3600/2 -8.009587 0.446494 3464.918985 11.438817 32703.841850 0.00004330 up 3.280e-05
3600/3 -8.024325 0.454048 3523.545330 11.484661 17231.937635 0.00002786 up 3.030e-05
3600/4 -8.064725 0.454429 3526.503355 11.265134 32213.013550 0.00003318 up 4.210e-05
500/1 -8.992117 0.064511 500.624134 9.413866 1942.383625 -0.00000010 down 4.180e-10
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/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 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 4 | 0 | 4
3200 | 1 | 3 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3116.81 K
Uncertainty = 115.76 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/ddac0dc3-7067-49d8-abfa-89e825205625/B2Ta/Dir_lammps/cost_table.out
Collected 69 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 69
Total wall time = 30:06:31
Total seconds = 108391
Total GPU hours = 30.11
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3116.8077455974603
STD_LMP = 115.75967751205839
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.54350340
PBE_energy_eV_per_atom = -8.54868853
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.32477747
PBE_energy_eV_per_atom = -8.34293168
DH_LMP_raw_PBE = 0.21872593 eV/atom
DH_LMP_PBE = 0.11115942 eV/atom
DH_PBE = 0.09819035 eV/atom
Cp_solid_PBE = 2.24096878e-04 eV/atom/K
Cp_liquid_PBE = 8.04203125e-04 eV/atom/K
Cp_avg_PBE = 3.36145317e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.20575685 eV/atom
MT_PBE = 2753.16692416 K
Ta1 B2 1.0 3.0943056499999999 0.0000000000000000 -0.0000000000000000 -1.5471523199999999 2.6797474100000001 -0.0000000000000000 -0.0000000000000000 0.0000000000000000 3.3052112899999999 B Ta 2 1 direct 0.6666670000000000 0.3333330000000000 0.5000000000000000 B 0.3333330000000000 0.6666670000000000 0.5000000000000000 B -0.0000000000000000 -0.0000000000000000 0.0000000000000000 Ta
No output files have been received yet.