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:
-7.7148159120999997 7.2165489512000001 0.0000000000000000
-9.6435167218999993 -7.2165489512000001 0.0000000000000000
2.5554000000000001E-006 -3.0928058723000000 18.939497914000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.564 12.045 19.190 84.459 96.321 79.897
In UNIT-cell, number of atoms: 21 9 30 total: 60
Inverse Matrix is:
-5.7609219795758872E-002 -5.7609219795758872E-002 0.0000000000000000
7.6983538557392164E-002 -6.1586851079293604E-002 0.0000000000000000
1.2571362156297561E-002 -1.0057079037935080E-002 5.2799710137025543E-002
In SUPER-cell, number of atoms: 63 27 90 total: 180
POSCAR_STRCT atoms = 180
Accepted radius = 11 with 180 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps
['C', 'N', 'Zr']
elements: ['C', 'N', 'Zr']
counts: [63, 27, 90]
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 = -8267.191160
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19859.531800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 5597.492430
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -8267.192320
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1351.901457
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 19218.950050
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -36429.321000
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -10621.372280
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 19218.945750
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 3645.040937
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00125
==============================
Iteration 1
Current scale = 1.00125
Pressure = 27012.288300
New scale = 1.01125
==============================
Iteration 2
Current scale = 1.01125
Pressure = -25029.919900
Step reduced to 0.005
New scale = 1.00625
==============================
Iteration 3
Current scale = 1.00625
Pressure = -39.236721
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 23203.837710
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = -28461.498400
Step reduced to 0.005
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = -3547.923628
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 6623.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.1850655976668
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: 1.0112500000000002
==============================
Iteration 1
Current scale = 1.0112500000000002
Pressure = 41109.786120
New scale = 1.0212500000000002
==============================
Iteration 2
Current scale = 1.0212500000000002
Pressure = -9175.649822
Step reduced to 0.005
New scale = 1.0162500000000003
==============================
Iteration 3
Current scale = 1.0162500000000003
Pressure = 14401.468300
Step reduced to 0.0025
New scale = 1.0187500000000003
==============================
Iteration 4
Current scale = 1.0187500000000003
Pressure = 3406.062160
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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 = 9724.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9716.5540559899146
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: 1.0187500000000003
==============================
Iteration 1
Current scale = 1.0187500000000003
Pressure = 48243.719110
New scale = 1.0287500000000003
==============================
Iteration 2
Current scale = 1.0287500000000003
Pressure = 9364.093640
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = -30708.703460
Step reduced to 0.005
New scale = 1.0337500000000004
==============================
Iteration 4
Current scale = 1.0337500000000004
Pressure = -8143.369349
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = 8119.534980
Step reduced to 0.0025
New scale = 1.0312500000000004
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12760.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12787.381500939475
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 43417.351000
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 845.382669
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/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
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17735.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17730.271124366212
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = -17812.913340
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 2
Current scale = 1.0362500000000006
Pressure = -9217.283690
New scale = 1.0312500000000007
==============================
Iteration 3
Current scale = 1.0312500000000007
Pressure = 22127.693600
Step reduced to 0.0025
New scale = 1.0337500000000006
==============================
Iteration 4
Current scale = 1.0337500000000006
Pressure = 10300.824200
New scale = 1.0362500000000006
==============================
Iteration 5
Current scale = 1.0362500000000006
Pressure = 5940.338700
New scale = 1.0387500000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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 | 1 | 0 | 1
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16660.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16722.003365833269
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = -1135.567191
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 1041.540494
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0387500000000005
==============================
Iteration 1
Current scale = 1.0387500000000005
Pressure = 2709.926727
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 3225.799850
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 10152.366930
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -9586.686426
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = 3138.538911
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 18184.242600
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -17358.047180
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = 1628.265755
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4198.94 K
Uncertainty = 106.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4198.7396227107383 106.20771826429944
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 4 0 4
4400 0 4 4
current fit
1 4198.7396227107383 106.20771826429944
possibilities:
current fit
0 4198.7396227107383 106.20771826429944
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 -9.736300 0.128886 999.883845 13.232483 1049.435357 -0.00000055 down 1.370e-08
1500/1 -9.667618 0.194402 1508.148400 13.401286 -442.094952 -0.00000075 down 2.080e-09
2000/1 -9.590277 0.254957 1977.928450 13.591072 1523.233136 0.00000111 up 8.170e-09
2800/1 -9.425724 0.357554 2773.866835 14.044180 -5535.292208 -0.00000129 down 1.860e-07
3600/1 -9.294166 0.462809 3590.419070 14.398914 -3843.077399 -0.00000415 down 4.740e-07
4000/1 -9.139929 0.517411 4014.014120 14.744655 7644.686725 0.00000578 up 4.880e-07
4000/2 -9.158326 0.508185 3942.442610 14.777895 -1869.081781 0.00000064 up 7.230e-08
4000/3 -9.129862 0.515321 3997.805455 14.827864 633.041594 0.00000192 up 1.470e-08
4000/4 -9.177135 0.518115 4019.474615 14.779975 -10774.627545 -0.00000388 down 3.530e-07
4400/1 -8.855269 0.555156 4306.837645 15.344095 27645.123000 0.00004081 up 3.190e-06
4400/2 -8.733794 0.555995 4313.345560 15.693791 27717.109900 0.00005496 up 6.340e-06
4400/3 -8.658391 0.551636 4279.531750 15.858168 34649.368650 0.00005441 up 2.760e-05
4400/4 -8.458942 0.567783 4404.792490 16.541990 39997.632600 0.00006309 up 1.070e-04
500/1 -9.803049 0.064524 500.568900 13.073295 628.960633 -0.00000005 down 2.760e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 4 | 0 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4199.59 K
Uncertainty = 106.60 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/cedebfe8-1254-4a18-9ac3-db14f9fac92e/C21N9Zr30/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 56
Total wall time = 19:02:41
Total seconds = 68561
Total GPU hours = 19.04
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 4199.585134604551
STD_LMP = 106.59958759007728
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.14980111
PBE_energy_eV_per_atom = -9.24748493
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.62903076
PBE_energy_eV_per_atom = -8.77368149
DH_LMP_raw_PBE = 0.52077035 eV/atom
DH_LMP_PBE = 0.44804073 eV/atom
DH_PBE = 0.40107382 eV/atom
Cp_solid_PBE = 1.81824040e-04 eV/atom/K
Cp_liquid_PBE = 1.81824040e-04 eV/atom/K
Cp_avg_PBE = 1.81824040e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.47380343 eV/atom
MT_PBE = 3759.35382348 K
global _chemical_name MyName
1.0
5.7861108780 0.0000000000 0.0000000000
-1.9287050341 7.2165489512 0.0000000000
0.0000025554 -3.0928058723 18.9394979140
C N Zr
21 9 30
Direct
0.600000024 0.300000012 0.699999988
0.633333027 0.899999976 0.933332980
0.533333004 0.100000001 0.233333007
0.733332992 0.699999988 0.633333027
0.866666973 0.100000001 0.566667020
0.066666998 0.699999988 0.966666996
0.200000003 0.100000001 0.899999976
0.500000000 0.500000000 0.000000000
0.800000012 0.899999976 0.100000001
0.933332980 0.300000012 0.033333000
0.833333015 0.500000000 0.333332986
0.100000001 0.300000012 0.200000003
0.000000000 0.500000000 0.500000000
0.166666999 0.500000000 0.666666985
0.300000012 0.899999976 0.600000024
0.433333009 0.300000012 0.533333004
0.333332986 0.500000000 0.833333015
0.466666996 0.899999976 0.766667008
0.233333007 0.699999988 0.133332998
0.366667002 0.100000001 0.066666998
0.400000006 0.699999988 0.300000012
0.766667008 0.300000012 0.866666973
0.566667020 0.699999988 0.466666996
0.699999988 0.100000001 0.400000006
0.899999976 0.699999988 0.800000012
0.033333000 0.100000001 0.733332992
0.666666985 0.500000000 0.166666999
0.966666996 0.899999976 0.266667008
0.133332998 0.899999976 0.433333009
0.266667008 0.300000012 0.366667002
0.100000001 0.800000012 0.699999988
0.133332998 0.400000006 0.933332980
0.266667008 0.800000012 0.866666973
0.033333000 0.600000024 0.233333007
0.066666998 0.200000003 0.466666996
0.200000003 0.600000024 0.400000006
0.233333007 0.200000003 0.633333027
0.366667002 0.600000024 0.566667020
0.400000006 0.200000003 0.800000012
0.533333004 0.600000024 0.733332992
0.566667020 0.200000003 0.966666996
0.699999988 0.600000024 0.899999976
0.000000000 0.000000000 0.000000000
0.166666999 0.000000000 0.166666999
0.300000012 0.400000006 0.100000001
0.433333009 0.800000012 0.033333000
0.333332986 0.000000000 0.333332986
0.466666996 0.400000006 0.266667008
0.600000024 0.800000012 0.200000003
0.500000000 0.000000000 0.500000000
0.633333027 0.400000006 0.433333009
0.766667008 0.800000012 0.366667002
0.666666985 0.000000000 0.666666985
0.800000012 0.400000006 0.600000024
0.933332980 0.800000012 0.533333004
0.833333015 0.000000000 0.833333015
0.966666996 0.400000006 0.766667008
0.733332992 0.200000003 0.133332998
0.866666973 0.600000024 0.066666998
0.899999976 0.200000003 0.300000012
No output files have been received yet.