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 = 8
*** Generate a supercell from the current unitcell ***
The supercell is:
0.0000000000000000 0.0000000000000000 -7.9028039999999997
-2.0000000002795559E-006 9.6789179999999995 1.9999999985031991E-006
6.8440300000000001 0.0000000000000000 1.9999999985031991E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
7.903 9.679 6.844 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.6977443298808964E-008 -0.0000000000000000 0.14611274351515116
2.6147014078973924E-008 0.10331733361105035 3.0191958137381574E-008
-0.12653736572487437 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 12 12 total: 24
POSCAR_STRCT atoms = 24
Too few atoms: 24 < 50. Increasing radius from 8 to 9
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/data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [12, 12]
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 = 23280.772300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 16072.830400
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 9921.775070
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = 2750.385938
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 14231.098510
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 9392.395490
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 4978.987460
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 17256.788430
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 15067.328740
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 13702.958100
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 7703.012850
New scale = 1.09
==============================
Iteration 5
Current scale = 1.09
Pressure = 7608.756950
New scale = 1.1
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 14334.960900
New scale = 1.11
==============================
Iteration 2
Current scale = 1.11
Pressure = 8926.826960
New scale = 1.12
==============================
Iteration 3
Current scale = 1.12
Pressure = 7838.087060
New scale = 1.1300000000000001
==============================
Iteration 4
Current scale = 1.1300000000000001
Pressure = 6350.613880
New scale = 1.1400000000000001
==============================
Iteration 5
Current scale = 1.1400000000000001
Pressure = 5166.871824
New scale = 1.15
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/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 = 7595.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7610.6225943415484
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: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 9906.897580
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 6566.268810
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3986.637954
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1007.98 K
Uncertainty = 7617.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7606.0281002340462
500 1 0 1
1000 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1125.0000000000000 K
1125, 1125, 1
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 9054.091620
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 5192.922260
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 1723.096290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/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
1125 | 1 | 0 | 1
1250 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1154.40 K
Uncertainty = 7384.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1154.4034420000000 7370.6037628063368
500 1 0 1
1000 1 0 1
1125 1 0 1
1250 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
Start running job (temp, id) 1125 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 2433.890390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 4663.959290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1125 1300 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5184.723980
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2061.078805
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1100 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 3051.314677
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1200 ...
Using scale from current temperature folder: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 5905.629770
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 2982.256060
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1250 1300 ...
Using scale from current temperature folder: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 3972.186333
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/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
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1308.65 K
Uncertainty = 261.67 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1309.7025569622035 263.61901520250109
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 3852.700570
Converged!
Now running full trajectory...
Completed!
==============================
1375, 1375, 1
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1233.85 K
Uncertainty = 56.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1234.1932574597745 57.486071140904251
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1125.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1125, 1125, 4
Adaptive temp step = 100
1125
1250, 1250, 4
Adaptive temp step = 100
1250
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 694.579178
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = 760.408257
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.1
==============================
Iteration 1
Current scale = 1.1
Pressure = -3078.282578
Converged!
Now running full trajectory...
Completed!
==============================
1250, 1250, 4
Adaptive temp step = 100
1250
1375, 1375, 4
Adaptive temp step = 100
1375
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.75 K
Uncertainty = 33.46 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1224.7448473018851 33.455131410319922
500 1 0 1
1000 1 0 1
1125 4 0 4
1250 1 3 4
1375 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 1224.7448473018851 33.455131410319922
possibilities:
current fit
0 1224.7448473018851 33.455131410319922
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 -3.223689 0.125159 988.876786 27.861580 916.987419 0.00000251 up 7.520e-07 P1 (1)
1125/1 -3.196147 0.145242 1147.545630 28.807648 1083.405409 0.00000360 up 1.030e-07 P1 (1)
1125/2 -3.194300 0.143673 1135.153413 28.718926 1082.306004 0.00000205 up 3.430e-07 P1 (1)
1125/3 -3.193341 0.142959 1129.510117 28.928859 2138.395683 0.00000282 up 9.660e-07 P1 (1)
1125/4 -3.171415 0.140112 1107.019803 29.172783 3107.267280 0.00000404 up 2.790e-06 P1 (1)
1250/1 -3.135423 0.148911 1176.538499 29.965882 5470.930820 0.00001047 up 2.110e-05 P1 (1)
1250/2 -3.113627 0.156015 1232.665004 29.800472 9645.623080 0.00001664 up 2.960e-05 P1 (1)
1250/3 -3.156673 0.156289 1234.829289 30.109855 1119.131636 0.00000346 up 2.860e-06 P1 (1)
1250/4 -3.122254 0.157052 1240.861360 30.820353 6366.226495 0.00000927 up 2.190e-05 P1 (1)
1375/1 -3.072394 0.170425 1346.518905 34.086862 3204.405433 0.00000432 up 1.220e-04 P1 (1)
1375/2 -3.077336 0.166778 1317.706695 33.677767 5010.907208 0.00000370 up 8.600e-05 P1 (1)
1375/3 -3.080246 0.174553 1379.133695 33.553104 5215.278160 0.00000420 up 7.720e-05 P1 (1)
1375/4 -3.075909 0.169645 1340.356765 33.363979 5170.579065 0.00000588 up 4.080e-05 P1 (1)
1500/1 -3.065916 0.190639 1506.226230 34.292207 5182.615476 0.00000245 up 1.180e-04 P1 (1)
2000/1 -2.986965 0.247709 1957.137420 38.000527 5094.174392 0.00000369 up 1.680e-04 P1 (1)
500/1 -3.317514 0.064199 507.232421 25.125741 -1437.659248 0.00000001 up 4.560e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 9
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1125 | 4 | 0 | 4
1250 | 1 | 3 | 4
1375 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1224.94 K
Uncertainty = 33.23 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7207e50e-676d-46e8-84ea-d3b9bde7facf/NaCl/Dir_lammps/cost_table.out
Collected 51 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 51
Total wall time = 2:20:40
Total seconds = 8440
Total GPU hours = 2.34
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1224.9379021168306
STD_LMP = 33.22852059615243
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.18470238
PBE_energy_eV_per_atom = -3.18546260
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.12944583
PBE_energy_eV_per_atom = -3.13263427
DH_LMP_raw_PBE = 0.05525654 eV/atom
DH_LMP_PBE = 0.03502182 eV/atom
DH_PBE = 0.03259360 eV/atom
Cp_solid_PBE = 2.04295718e-04 eV/atom/K
Cp_liquid_PBE = 2.00398770e-04 eV/atom/K
Cp_avg_PBE = 2.02347244e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.05282832 eV/atom
MT_PBE = 1140.00756204 K
Na1 Cl1 1.0 3.4220150000000000 0.0000000000000000 1.9757019999999992 1.1406710000000000 3.2263060000000001 1.9757019999999992 0.0000000000000000 0.0000000000000000 3.9514019999999999 Na Cl 1 1 direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 Na 0.5000000000000000 0.5000000000000000 0.5000000000000000 Cl
No output files have been received yet.