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:
-2.0809730000000002 0.0000000000000000 10.404865000000001
10.404865000000001 4.1619460000000004 2.0809730000000002
-4.1619460000000004 10.404865000000001 -2.0809730000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.611 11.398 11.398 91.910 96.167 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
-2.2130335943305064E-002 7.9036914083232365E-002 -3.1614765633292949E-002
9.4844296899878854E-003 3.4776242196622245E-002 8.2198390646561661E-002
9.1682820336549550E-002 1.5807382816646474E-002 -6.3229531266585891E-003
In SUPER-cell, number of atoms: 76 76 total: 152
POSCAR_STRCT atoms = 152
Accepted radius = 11 with 152 atoms
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/projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps
['V', 'C']
elements: ['V', 'C']
counts: [76, 76]
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 = -10577.866310
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 26989.866800
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7851.259460
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -10577.870800
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1528.395771
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 = 32876.765900
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -40300.380500
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -3577.271208
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 38987.941300
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -28724.416400
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = 4169.855642
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 40477.925700
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -28685.563100
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 9249.508200
Step reduced to 0.0025
New scale = 1.01625
==============================
Iteration 4
Current scale = 1.01625
Pressure = -6277.576517
Step reduced to 0.00125
New scale = 1.0150000000000001
==============================
Iteration 5
Current scale = 1.0150000000000001
Pressure = -1171.984608
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 6608.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.5698418212933
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 81973.373200
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 31310.543500
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -22811.089790
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = 3321.227820
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 9723.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9729.5664432778194
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 92780.356900
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 49039.951200
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 24154.268200
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = -18876.392220
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 5
Current scale = 1.0550000000000004
Pressure = -7505.880049
New scale = 1.0500000000000005
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 14276.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14281.165495046514
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 = -55708.929200
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -23623.388240
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = 340.576780
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/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 = 13765.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13799.243571170240
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: 1.0400000000000007
==============================
Iteration 1
Current scale = 1.0400000000000007
Pressure = -16720.950909
Step reduced to 0.005
New scale = 1.0350000000000008
==============================
Iteration 2
Current scale = 1.0350000000000008
Pressure = 32246.465400
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 4813.262810
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 20156.379900
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -24098.339280
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = 3568.303509
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 16688.513680
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -41187.796600
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -23302.660520
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = -19394.389590
New scale = 1.0375000000000012
==============================
Iteration 5
Current scale = 1.0375000000000012
Pressure = -4267.726960
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: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 16789.528600
New scale = 1.0600000000000005
==============================
Iteration 2
Current scale = 1.0600000000000005
Pressure = -10900.088135
Step reduced to 0.005
New scale = 1.0550000000000006
==============================
Iteration 3
Current scale = 1.0550000000000006
Pressure = -2793.183528
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 3433.578060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 8446.667160
New scale = 1.0650000000000006
==============================
Iteration 2
Current scale = 1.0650000000000006
Pressure = -37700.443326
Step reduced to 0.005
New scale = 1.0600000000000007
==============================
Iteration 3
Current scale = 1.0600000000000007
Pressure = -4407.872330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3398.34 K
Uncertainty = 107.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3399.1504131062447 107.56017136644617
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
current fit
1 3399.1504131062447 107.56017136644617
possibilities:
current fit
0 3399.1504131062447 107.56017136644617
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 -9.448181 0.130292 1011.306336 9.296680 -1995.756478 -0.00000038 down 1.530e-08
1500/1 -9.369997 0.191915 1489.619240 9.451295 1131.661005 -0.00000046 down 1.640e-07
2000/1 -9.305679 0.256354 1989.788085 9.580244 455.246977 0.00000085 up 2.890e-07
2800/1 -9.166694 0.359372 2789.395240 9.859709 3401.384905 -0.00000659 down 2.520e-08
3200/1 -9.022359 0.416639 3233.898915 10.192781 9382.987793 -0.00000360 down 4.680e-10
3200/2 -8.978886 0.410605 3187.062270 10.305769 385.328313 0.00000159 up 1.480e-07
3200/3 -8.989427 0.410543 3186.579375 10.286306 -163.474919 -0.00000438 down 1.450e-07
3200/4 -9.018557 0.416427 3232.249085 10.215531 -5136.365518 -0.00000344 down 1.750e-08
3600/1 -8.453067 0.462702 3591.430210 11.542862 -358.337846 0.00000923 up 1.370e-04
3600/2 -8.456138 0.463051 3594.140935 11.536494 -2014.361934 0.00000885 up 1.020e-04
3600/3 -8.435636 0.462696 3591.387895 11.552115 1817.841496 0.00001285 up 8.520e-05
3600/4 -8.445853 0.462188 3587.441215 11.567656 -829.957483 0.00000877 up 1.300e-04
500/1 -9.512005 0.064576 501.234111 9.146864 380.863453 -0.00000010 down 1.460e-09
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
3200 | 4 | 0 | 4
3600 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3398.64 K
Uncertainty = 107.30 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/34a95e2e-8d9a-4e51-8cab-d3bc4b6a1ffc/VC/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns) = 59
Total wall time = 24:17:50
Total seconds = 87470
Total GPU hours = 24.30
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3398.644446005149
STD_LMP = 107.30300013535945
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.00701488
PBE_energy_eV_per_atom = -9.01865079
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.44050535
PBE_energy_eV_per_atom = -8.49472027
DH_LMP_raw_PBE = 0.56650954 eV/atom
DH_LMP_PBE = 0.49587180 eV/atom
DH_PBE = 0.45329278 eV/atom
Cp_solid_PBE = 1.76594337e-04 eV/atom/K
Cp_liquid_PBE = 1.76594337e-04 eV/atom/K
Cp_avg_PBE = 1.76594337e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.52393052 eV/atom
MT_PBE = 3106.81307264 K
V1 C1 1.0 0.0000000000000000 2.0809730000000002 2.0809730000000002 2.0809730000000002 0.0000000000000000 2.0809730000000002 2.0809730000000002 2.0809730000000002 0.0000000000000000 V C 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 V 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.