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)
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Generating solid with radius = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
8.2799656800000001 -8.6212456700000004 6.1427956200000002
10.400119199999999 8.5850712300000005 -6.1427956200000002
1.0600767600000001 8.6031584500000005 12.285591240000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.439 14.819 15.036 87.578 87.142 97.396
In UNIT-cell, number of atoms: 4 4 16 total: 24
Inverse Matrix is:
5.3445162847955516E-002 5.3595190106278764E-002 7.5013629161619486E-005
-4.5330945683427035E-002 3.2141488438340374E-002 3.8736217060883711E-002
2.7132054682728751E-002 -2.7132054682728751E-002 5.4264109365457502E-002
In SUPER-cell, number of atoms: 48 48 192 total: 288
POSCAR_STRCT atoms = 288
Accepted radius = 14 with 288 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps
['Cr', 'P', 'O']
elements: ['Cr', 'P', 'O']
counts: [48, 48, 192]
solid atom IDs: 1:288
liquid atom IDs: 289:576
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 = 32409.491200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1992.382940
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 29905.400000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -5628.577841
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 7111.299877
Step reduced to 0.0025
New scale = 1.0175
==============================
Iteration 4
Current scale = 1.0175
Pressure = 4499.137115
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 71624.929800
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = 45652.707500
New scale = 1.0375
==============================
Iteration 3
Current scale = 1.0375
Pressure = 32744.949900
New scale = 1.0475
==============================
Iteration 4
Current scale = 1.0475
Pressure = 19574.551500
New scale = 1.0575
==============================
Iteration 5
Current scale = 1.0575
Pressure = 10042.443800
New scale = 1.0675000000000001
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = 20624.930100
New scale = 1.0775000000000001
==============================
Iteration 2
Current scale = 1.0775000000000001
Pressure = 15583.690000
New scale = 1.0875000000000001
==============================
Iteration 3
Current scale = 1.0875000000000001
Pressure = 7997.785900
New scale = 1.0975000000000001
==============================
Iteration 4
Current scale = 1.0975000000000001
Pressure = 6063.375900
New scale = 1.1075000000000002
==============================
Iteration 5
Current scale = 1.1075000000000002
Pressure = -192.955020
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7245.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7245.5974428631507
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.1075000000000002
==============================
Iteration 1
Current scale = 1.1075000000000002
Pressure = -5818.270680
Step reduced to 0.005
New scale = 1.1025000000000003
==============================
Iteration 2
Current scale = 1.1025000000000003
Pressure = -4017.803960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1539.20 K
Uncertainty = 7279.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1539.1992590000000 7270.4538564844888
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = 4923.949800
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1538.83 K
Uncertainty = 7279.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1538.8273520000000 7274.4813292872723
500 1 0 1
1000 1 0 1
1500 1 0 1
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -4077.897600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = -725.670430
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = 3246.908900
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1624.7472505811695
STD_LMP = 39.84881294255
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.20812243
PBE_energy_eV_per_atom = -7.31618926
N_solid_PBE = 5
SEM_lammps_solid_PBE = 4.91239773e-03 eV/atom
SEM_PBE_solid = 7.04766584e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.16044589
PBE_energy_eV_per_atom = -7.27034312
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 1.08785225e-02 eV/atom
SEM_PBE_liquid = 1.09982482e-02 eV/atom
DH_LMP_raw_PBE = 0.04767654 eV/atom
DH_LMP_PBE = 0.02837785 eV/atom
DH_PBE = 0.02654745 eV/atom
STD_DH_LMP_PBE = 1.19362432e-02 eV/atom
STD_DH_PBE = 1.30625823e-02 eV/atom
COV_DH_PBE_LMP = 1.43545060e-04 (eV/atom)^2
Cp_solid_PBE = 1.10278241e-04 eV/atom/K
Cp_liquid_PBE = 3.97629861e-04 eV/atom/K
Cp_avg_PBE = 1.65417361e-04 eV/atom/K
DeltaT_PBE = 116.67 K
DH_raw_PBE = 0.04584614 eV/atom
MT_PBE = 1519.94955325 K
STD_PBE = 298.43435930 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1624.7472505811695
STD_LMP = 39.84881294255
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.21299094
R2SCAN_energy_eV_per_atom = -9.63009586
N_solid_R2SCAN = 6
SEM_lammps_solid_R2SCAN = 5.31285761e-03 eV/atom
SEM_R2SCAN_solid = 6.74075728e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -7.17701380
R2SCAN_energy_eV_per_atom = -9.58912158
N_liquid_R2SCAN = 2
SEM_lammps_liquid_R2SCAN = 8.61276042e-03 eV/atom
SEM_R2SCAN_liquid = 1.15126110e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.03597714 eV/atom
DH_LMP_R2SCAN = 0.02283776 eV/atom
DH_R2SCAN = 0.02783490 eV/atom
STD_DH_LMP_R2SCAN = 1.01195898e-02 eV/atom
STD_DH_R2SCAN = 1.33408403e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.30521513e-04 (eV/atom)^2
Cp_solid_R2SCAN = 1.57672569e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.57672569e-04 eV/atom/K
Cp_avg_R2SCAN = 1.57672569e-04 eV/atom/K
DeltaT_R2SCAN = 83.33 K
DH_raw_R2SCAN = 0.04097428 eV/atom
MT_R2SCAN = 1980.25900048 K
STD_R2SCAN = 250.58359700 K
=== DFT corrections end ===
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = 2881.534100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = 2719.148700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0675000000000001
==============================
Iteration 1
Current scale = 1.0675000000000001
Pressure = 4049.657810
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 2 | 2 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1619.27 K
Uncertainty = 6533.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1619.2687125000000 6530.9248655098627
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 2 2 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.1025000000000003
==============================
Iteration 1
Current scale = 1.1025000000000003
Pressure = -1393.559200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.1025000000000003
==============================
Iteration 1
Current scale = 1.1025000000000003
Pressure = -4308.743940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.1025000000000003
==============================
Iteration 1
Current scale = 1.1025000000000003
Pressure = -2507.830300
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 4
Adaptive temp step = 100
1625
1750, 1750, 4
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 2 | 2 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1624.69 K
Uncertainty = 40.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1624.7443227257127 39.831244130885544
500 1 0 1
1000 1 0 1
1500 4 0 4
1625 2 2 4
1750 0 4 4
2000 0 1 1
current fit
1 1624.7443227257127 39.831244130885544
possibilities:
current fit
0 1624.7443227257127 39.831244130885544
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 -7.452495 0.129705 1005.183027 11.128831 1456.195110 -0.00000029 down 1.120e-09 P1 (1)
1500/1 -7.235758 0.192728 1493.598515 13.281525 4297.803343 -0.00000026 down 2.590e-06 P1 (1)
1500/2 -7.209881 0.192578 1492.438190 13.762857 4608.102435 0.00000111 up 2.240e-06 P1 (1)
1500/3 -7.214831 0.191371 1483.085795 13.636687 -567.544033 0.00000069 up 1.180e-06 P1 (1)
1500/4 -7.237672 0.193404 1498.838915 13.397329 1017.963370 -0.00000018 down 1.640e-06 P1 (1)
1625/1 -7.185372 0.209176 1621.067590 13.729594 1406.573540 -0.00000007 down 3.960e-06 P1 (1)
1625/2 -7.196414 0.210570 1631.875035 13.835424 6990.256704 0.00000016 up 6.890e-07 P1 (1)
1625/3 -7.179421 0.209298 1622.016725 13.993573 7143.317695 0.00000197 up 3.090e-06 P1 (1)
1625/4 -7.210810 0.207618 1608.999245 13.693682 3997.923784 -0.00000130 down 1.530e-06 P1 (1)
1750/1 -7.141754 0.226062 1751.935155 14.985680 4183.583011 -0.00000033 down 6.340e-06 P1 (1)
1750/2 -7.136903 0.227767 1765.145370 15.103265 5788.159225 -0.00000156 down 7.700e-06 P1 (1)
1750/3 -7.134278 0.226269 1753.534915 15.168168 5982.628266 -0.00000123 down 5.980e-06 P1 (1)
1750/4 -7.146612 0.228475 1770.635970 14.992985 4510.775651 -0.00000069 down 5.060e-06 P1 (1)
2000/1 -7.074306 0.257095 1992.434460 15.535228 7115.318230 -0.00000098 down 2.340e-05 P1 (1)
500/1 -7.520432 0.064163 497.248679 10.975586 -774.868035 0.00000013 up 1.920e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 4 | 0 | 4
1625 | 2 | 2 | 4
1750 | 0 | 4 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1624.75 K
Uncertainty = 39.85 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/09179ec7-af5e-443e-a7b8-8a4a81c6963b/Cr4P4O16/Dir_lammps/cost_table.out
Collected 43 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 43
Total wall time = 3:04:35
Total seconds = 11075
Total GPU hours = 3.08
====================================
Cr4 P4 O16 1.0 4.6700212199999998 -0.0090436100000000 0.0000000000000000 1.0600767600000001 8.6031584500000005 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.1427956200000002 Cr P O 4 4 16 direct 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cr -0.0000000000000000 0.0000000000000000 0.0000000000000000 Cr -0.0000000000000000 0.0000000000000000 0.5000000000000000 Cr 0.5000000000000000 0.5000000000000000 0.0000000000000000 Cr 0.4759053600000000 0.1747010200000000 0.2500000000000000 P 0.9759053600000001 0.6747010200000000 0.2500000000000000 P 0.0240946400000000 0.3252989800000000 0.7500000000000000 P 0.5240946399999999 0.8252989800000000 0.7500000000000000 P 0.0812106300000000 0.1424416900000000 0.7500000000000000 O 0.5812106300000000 0.6424416900000000 0.7500000000000000 O 0.4187893700000000 0.3575583100000000 0.2500000000000000 O 0.9187893700000000 0.8575583100000000 0.2500000000000000 O 0.1730795900000000 0.1118160300000000 0.2500000000000000 O 0.6730795899999999 0.6118160300000000 0.2500000000000000 O 0.3269204100000000 0.3881839700000000 0.7500000000000000 O 0.8269204100000001 0.8881839700000000 0.7500000000000000 O 0.8686282500000000 0.3771347800000000 0.9562966899999999 O 0.3686282500000000 0.8771347800000000 0.9562966899999999 O 0.6313717500000000 0.1228652200000000 0.4562966900000000 O 0.1313717500000000 0.6228652200000000 0.4562966900000000 O 0.6313717500000000 0.1228652200000000 0.0437033100000000 O 0.1313717500000000 0.6228652200000000 0.0437033100000000 O 0.8686282500000000 0.3771347800000000 0.5437033100000001 O 0.3686282500000000 0.8771347800000000 0.5437033100000001 O
No output files have been received yet.