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:
6.3969245100000007 4.5233118599999997 -8.3098492800000017
-6.3969245599999995 9.0466237199999995 0.0000000000000000
6.3969245700000004 4.5233118599999997 8.3098533600000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.421 11.080 11.421 90.000 93.372 90.000
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
5.2108386261584684E-002 -5.2108373469408539E-002 5.2108360677232388E-002
3.6846167827426522E-002 7.3692317333597254E-002 3.6846149736570022E-002
-6.0169548444249599E-002 1.8812023745468647E-010 6.0169548068009136E-002
In SUPER-cell, number of atoms: 96 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps
['Pd']
elements: ['Pd']
counts: [96]
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 = 2843.663158
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 = 59618.925000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 19638.380700
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -13864.527230
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = 1804.783330
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 46054.042800
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 12697.864710
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -14178.245636
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 4
Current scale = 1.0300000000000002
Pressure = -773.533139
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 = 25728.908510
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -927.157920
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7598.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7591.6364816318301
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 20204.516680
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -10628.002670
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 4254.130250
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/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
1250 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1274.99 K
Uncertainty = 7338.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7330.6961890448720
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 16004.786060
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -14040.034870
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -1223.990825
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/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
1250 | 1 | 0 | 1
1375 | 1 | 0 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1387.72 K
Uncertainty = 7124.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7127.9957890920950
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -3506.725703
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 1758.565273
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2672.992640
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = -7862.295278
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 7252.493430
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 3
Current scale = 1.0275000000000003
Pressure = 778.720350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 731.400364
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -2057.457126
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1501.92 K
Uncertainty = 5469.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1501.9165706346998 5492.4363113163790
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = -11239.913041
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -891.208269
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1507.89 K
Uncertainty = 5380.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1507.8901869008851 5418.3419271635121
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = -9634.124869
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -38.971390
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/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
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 0 | 1 | 1
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1500.96 K
Uncertainty = 790.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1500.9641405762500 790.69758585510613
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -4153.823366
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -5205.568099
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 6948.444930
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 101.192700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 8327.662780
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = -13801.970855
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 3
Current scale = 1.0325000000000006
Pressure = -3721.614440
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.13 K
Uncertainty = 33.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1524.2356824048354 33.672533014404081
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
current fit
1 1524.2356824048354 33.672533014404081
possibilities:
current fit
0 1524.2356824048354 33.672533014404081
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 -5.044217 0.127623 992.501248 16.126023 -1138.846667 -0.00000014 down 2.700e-07
1250/1 -5.006545 0.161423 1255.360135 16.205789 10019.256525 -0.00001434 down 1.260e-06
1375/1 -4.987214 0.174082 1353.809395 16.223150 17823.771900 -0.00000847 down 5.550e-07
1375/2 -4.976077 0.178974 1391.850935 16.450240 2170.317563 -0.00001738 down 2.780e-07
1375/3 -4.980441 0.177560 1380.855405 16.378237 6367.749880 -0.00001441 down 1.840e-06
1375/4 -4.970908 0.178148 1385.426515 16.525163 -2287.212496 -0.00001300 down 2.450e-06
1500/1 -4.802548 0.188740 1467.800735 17.427643 5577.797444 0.00000831 up 3.980e-05
1500/2 -4.872181 0.196644 1529.265840 17.150910 -6557.342764 -0.00000260 down 2.800e-06
1500/3 -4.956887 0.196133 1525.294890 16.535705 4315.357620 -0.00001693 down 3.340e-07
1500/4 -4.953674 0.194428 1512.032320 16.569877 2908.934907 -0.00001190 down 5.320e-07
1625/1 -4.784805 0.206433 1605.396980 17.554107 4870.021601 0.00001253 up 2.830e-05
1625/2 -4.776639 0.207667 1614.995180 17.674655 558.704807 0.00001056 up 4.100e-05
1625/3 -4.774410 0.210793 1639.306750 17.765510 -4661.599641 0.00001086 up 3.460e-05
1625/4 -4.766697 0.208853 1624.214120 17.858105 -7219.046958 0.00000663 up 3.410e-05
1750/1 -4.724171 0.224033 1742.270690 18.191053 -7798.771043 0.00000650 up 4.790e-05
2000/1 -4.678068 0.257769 2004.628315 18.548337 -8279.789950 0.00000790 up 7.400e-05
500/1 -5.120294 0.064181 499.126653 15.740225 -386.688396 0.00000001 up 1.080e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 1 | 0 | 1
1375 | 4 | 0 | 4
1500 | 3 | 1 | 4
1625 | 0 | 4 | 4
1750 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1524.09 K
Uncertainty = 33.97 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/88ecda8f-b379-49df-8f69-ed3c6db46a19/Pd/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 53
Total wall time = 11:13:57
Total seconds = 40437
Total GPU hours = 11.23
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1524.093524385817
STD_LMP = 33.97092460075861
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.96690879
PBE_energy_eV_per_atom = -5.02406659
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.78114153
PBE_energy_eV_per_atom = -4.84445104
DH_LMP_raw_PBE = 0.18576726 eV/atom
DH_LMP_PBE = 0.14924274 eV/atom
DH_PBE = 0.14309104 eV/atom
Cp_solid_PBE = 1.64998969e-04 eV/atom/K
Cp_liquid_PBE = 2.61120405e-04 eV/atom/K
Cp_avg_PBE = 2.13059687e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.17961556 eV/atom
MT_PBE = 1461.27126525 K
Pd1 1.0 2.3988467099999999 0.0000000000000000 1.3849757300000001 0.7996155700000001 2.2616559299999999 1.3849757300000001 0.0000000100000000 0.0000000000000000 2.7699504400000001 Pd 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Pd
No output files have been received yet.