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:
-5.0000000000000004E-016 8.0803911888284503 -8.0803911888284503
-5.0000000000000004E-016 8.0803911888284503 8.0803911888284503
8.0803911888284503 0.0000000000000000 5.0000000000000004E-016
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.427 11.427 8.080 90.000 90.000 90.000
In UNIT-cell, number of atoms: 8 16 32 total: 56
Inverse Matrix is:
3.8289106847425049E-018 -3.8289106847425049E-018 0.12375638463921779
6.1878192319608893E-002 6.1878192319608893E-002 7.6578213694850098E-018
-6.1878192319608893E-002 6.1878192319608893E-002 0.0000000000000000
In SUPER-cell, number of atoms: 16 32 64 total: 112
POSCAR_STRCT atoms = 112
Accepted radius = 11 with 112 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps
['Mg', 'Al', 'O']
elements: ['Mg', 'Al', 'O']
counts: [16, 32, 64]
solid atom IDs: 1:112
liquid atom IDs: 113:224
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 = 23923.661600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -22912.869900
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -841.508390
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 27593.395600
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -20601.267900
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1456.565270
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 71113.521600
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 38535.111400
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 3413.749323
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 43274.516300
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 10046.863860
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = -2988.065490
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/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 = 6617.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.3206621575919
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 40104.668600
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 28530.103500
New scale = 1.0700000000000003
==============================
Iteration 3
Current scale = 1.0700000000000003
Pressure = 4302.331456
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/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 = 10784.26 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10799.917878640292
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: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = 15300.881670
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = 2052.161630
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10872.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10854.377131384019
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -15616.021775
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -271.979240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 6844.815459
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -7282.337251
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -5469.179747
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = 4545.696670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -1487.987840
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -179.568070
Converged!
Now running full trajectory...
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.171940538065
STD_LMP = 107.73998952427388
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.71853125
PBE_energy_eV_per_atom = -6.72239873
N_solid_PBE = 4
SEM_lammps_solid_PBE = 2.77978340e-02 eV/atom
SEM_PBE_solid = 2.74053415e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.55555993
PBE_energy_eV_per_atom = -6.56157472
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 2.41313782e-02 eV/atom
SEM_PBE_liquid = 2.42394692e-02 eV/atom
DH_LMP_raw_PBE = 0.16297132 eV/atom
DH_LMP_PBE = 0.16297132 eV/atom
DH_PBE = 0.16082401 eV/atom
STD_DH_LMP_PBE = 3.68109085e-02 eV/atom
STD_DH_PBE = 3.65869459e-02 eV/atom
COV_DH_PBE_LMP = 1.34663959e-03 (eV/atom)^2
DH_raw_PBE = 0.16082401 eV/atom
MT_PBE = 2168.22209461 K
STD_PBE = 106.64662290 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2197.171940538065
STD_LMP = 107.73998952427388
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.71853125
R2SCAN_energy_eV_per_atom = -8.80226673
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 2.77978340e-02 eV/atom
SEM_R2SCAN_solid = 3.29931003e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.55555993
R2SCAN_energy_eV_per_atom = -8.61733943
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 2.41313782e-02 eV/atom
SEM_R2SCAN_liquid = 2.68229901e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.16297132 eV/atom
DH_LMP_R2SCAN = 0.16297132 eV/atom
DH_R2SCAN = 0.18492730 eV/atom
STD_DH_LMP_R2SCAN = 3.68109085e-02 eV/atom
STD_DH_R2SCAN = 4.25207887e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.56398916e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.18492730 eV/atom
MT_R2SCAN = 2493.18148694 K
STD_R2SCAN = 124.74006043 K
=== DFT corrections end ===
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 3609.171950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -2922.966300
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2196.98 K
Uncertainty = 108.03 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.2440796649380 107.67923627078139
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.2440796649380 107.67923627078139
possibilities:
current fit
0 2197.2440796649380 107.67923627078139
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 -6.960426 0.129956 1009.889424 10.029175 827.194243 -0.00000061 down 2.000e-08 Fd-3m (227)
1500/1 -6.889232 0.195109 1516.201425 10.017395 29637.710750 -0.00001042 down 3.690e-08 P1 (1)
2000/1 -6.666682 0.257627 2002.025455 11.111062 -16099.542401 -0.00000456 down 1.990e-06 P1 (1)
2000/2 -6.664509 0.254356 1976.604815 11.183038 -4923.846108 -0.00000180 down 8.080e-07 P1 (1)
2000/3 -6.749309 0.255450 1985.110665 10.437229 11343.867505 -0.00000991 down 1.980e-08 P1 (1)
2000/4 -6.760742 0.254730 1979.510605 10.392046 13819.133400 -0.00001025 down 6.160e-08 P1 (1)
2400/1 -6.505724 0.303898 2361.597140 12.204956 32868.357200 0.00000255 up 9.000e-06 P1 (1)
2400/2 -6.557564 0.313326 2434.862615 11.734382 -4951.414114 -0.00000447 down 5.490e-06 P1 (1)
2400/3 -6.584509 0.309797 2407.441505 11.447519 -6875.767835 -0.00000452 down 4.540e-06 P1 (1)
2400/4 -6.535310 0.312212 2426.211260 11.873141 3511.369895 0.00000300 up 7.010e-06 P1 (1)
2800/1 -6.407070 0.352545 2739.634595 12.813540 13549.830839 0.00000298 up 3.190e-05 P1 (1)
500/1 -7.029273 0.064374 500.253164 9.880247 -609.076505 0.00000015 up 6.320e-09 Fd-3m (227)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.17 K
Uncertainty = 107.74 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c723605e-1846-4fb9-8b40-11cad7c2c32b/Mg8Al16O32/Dir_lammps/cost_table.out
Collected 39 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 39
Total wall time = 1:37:45
Total seconds = 5865
Total GPU hours = 1.63
====================================
Mg8 Al16 O32 1.0 8.0803911888284503 0.0000000000000000 0.0000000000000005 -0.0000000000000005 8.0803911888284503 0.0000000000000005 0.0000000000000000 0.0000000000000000 8.0803911888284503 Mg Al O 8 16 32 direct 0.2500000000000000 0.7500000000000000 0.7500000000000000 Mg2+ 0.0000000000000000 0.5000000000000000 0.5000000000000000 Mg2+ 0.2500000000000000 0.2500000000000000 0.2500000000000000 Mg2+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 Mg2+ 0.7500000000000000 0.7500000000000000 0.2500000000000000 Mg2+ 0.5000000000000000 0.5000000000000000 0.0000000000000000 Mg2+ 0.7500000000000000 0.2500000000000000 0.7500000000000000 Mg2+ 0.5000000000000000 0.0000000000000000 0.5000000000000000 Mg2+ 0.6250000000000000 0.3750000000000000 0.3750000000000000 Al3+ 0.6250000000000000 0.1250000000000000 0.1250000000000000 Al3+ 0.3750000000000000 0.1250000000000000 0.8750000000000000 Al3+ 0.3750000000000000 0.8750000000000000 0.1250000000000000 Al3+ 0.6250000000000000 0.8750000000000000 0.8750000000000000 Al3+ 0.6250000000000000 0.6250000000000000 0.6250000000000000 Al3+ 0.3750000000000000 0.6250000000000000 0.3750000000000000 Al3+ 0.3750000000000000 0.3750000000000000 0.6250000000000000 Al3+ 0.1250000000000000 0.3750000000000000 0.8750000000000000 Al3+ 0.1250000000000000 0.1250000000000000 0.6250000000000000 Al3+ 0.8750000000000000 0.1250000000000000 0.3750000000000000 Al3+ 0.8750000000000000 0.8750000000000000 0.6250000000000000 Al3+ 0.1250000000000000 0.8750000000000000 0.3750000000000000 Al3+ 0.1250000000000000 0.6250000000000000 0.1250000000000000 Al3+ 0.8750000000000000 0.6250000000000000 0.8750000000000000 Al3+ 0.8750000000000000 0.3750000000000000 0.1250000000000000 Al3+ 0.8612793400000001 0.3612793400000000 0.3612793400000000 O2- 0.3887206599999991 0.1112793400000000 0.1112793400000000 O2- 0.6112793400000001 0.1112793400000000 0.8887206599999991 O2- 0.6112793400000001 0.8887206599999991 0.1112793400000000 O2- 0.6387206599999991 0.1387206599999990 0.3612793400000000 O2- 0.6387206599999991 0.3612793400000000 0.1387206599999990 O2- 0.3887206599999991 0.8887206599999991 0.8887206599999991 O2- 0.8612793400000001 0.1387206599999990 0.1387206599999990 O2- 0.8612793400000001 0.8612793400000001 0.8612793400000001 O2- 0.3887206599999991 0.6112793400000001 0.6112793400000001 O2- 0.6112793400000001 0.6112793400000001 0.3887206599999991 O2- 0.6112793400000001 0.3887206599999991 0.6112793400000001 O2- 0.6387206599999991 0.6387206599999991 0.8612793400000001 O2- 0.6387206599999991 0.8612793400000001 0.6387206599999991 O2- 0.3887206599999991 0.3887206599999991 0.3887206599999991 O2- 0.8612793400000001 0.6387206599999991 0.6387206599999991 O2- 0.3612793400000000 0.3612793400000000 0.8612793400000001 O2- 0.8887206599999991 0.1112793400000000 0.6112793400000001 O2- 0.1112793400000000 0.1112793400000000 0.3887206599999991 O2- 0.1112793400000000 0.8887206599999991 0.6112793400000001 O2- 0.1387206599999990 0.1387206599999990 0.8612793400000001 O2- 0.1387206599999990 0.3612793400000000 0.6387206599999991 O2- 0.8887206599999991 0.8887206599999991 0.3887206599999991 O2- 0.3612793400000000 0.1387206599999990 0.6387206599999991 O2- 0.3612793400000000 0.8612793400000001 0.3612793400000000 O2- 0.8887206599999991 0.6112793400000001 0.1112793400000000 O2- 0.1112793400000000 0.6112793400000001 0.8887206599999991 O2- 0.1112793400000000 0.3887206599999991 0.1112793400000000 O2- 0.1387206599999990 0.6387206599999991 0.3612793400000000 O2- 0.1387206599999990 0.8612793400000001 0.1387206599999990 O2- 0.8887206599999991 0.3887206599999991 0.8887206599999991 O2- 0.3612793400000000 0.6387206599999991 0.1387206599999990 O2-
No output files have been received yet.