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:
6.5468754300000001 -3.2224023199999996 8.3023291399999994
7.9772533299999990 2.8192716600000001 -6.5800062900000000
-1.0799626900000001 10.739578739999999 5.0380997099999991
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.053 10.718 11.912 95.163 89.935 95.565
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
6.0673483229305991E-002 7.5348909436457473E-002 -1.5749846688599665E-003
-2.3651672005156214E-002 2.9989933177039487E-002 7.8144129195833287E-002
6.3423534742233209E-002 -4.7776989677441484E-002 3.1572230783206326E-002
In SUPER-cell, number of atoms: 53 total: 53
POSCAR_STRCT atoms = 53
Accepted radius = 11 with 53 atoms
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/data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps
['In']
elements: ['In']
counts: [53]
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 = 24651.498900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 14299.359900
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5664.291190
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -1680.977767
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 = 12079.815780
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 5522.599733
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -221.462253
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 = 11356.153318
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 6402.807726
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 1518.178904
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 10041.783620
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 6103.858556
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 2729.078490
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2285.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2288.5557173241200
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -11649.968020
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -8489.137270
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -4992.907350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2082.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2087.4919630679615
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1380.047087
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1737.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1741.0604710641021
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 472.162889
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 944.934001
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 579.266631
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -192.235840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 667.525969
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1473.523859
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 395.05 K
Uncertainty = 55.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 395.14590194714702 56.295436354097497
250 1 0 1
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -4960.678800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -5515.901230
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = -1632.520323
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = -1222.715960
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 3 | 1 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 399.67 K
Uncertainty = 38.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 399.78409583256121 38.847623029386476
250 4 0 4
375 3 1 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 399.78409583256121 38.847623029386476
possibilities:
current fit
0 399.78409583256121 38.847623029386476
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 437.50000000000000 K
next job: 8 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
437, 437, 4
Adaptive temp step = 100
437
Start running job (temp, id) 437 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 2744.778799
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 2576.956004
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 2935.664620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 437 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 3664.513400
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 8
Adaptive temp step = 100
375
Start running job (temp, id) 375 1400 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1345.264627
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1500 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 494.823506
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1600 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -600.656429
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1700 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -556.873730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 6 | 2 | 8
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 386.40 K
Uncertainty = 13.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 386.41318585066801 13.808317538090094
250 4 0 4
375 6 2 8
437 0 4 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 386.41318585066801 13.808317538090094
possibilities:
current fit
0 386.41318585066801 13.808317538090094
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 -2.544678 0.127763 997.834232 32.621982 -975.453691 0.00000192 up 9.050e-05 P1 (1)
1500/1 -2.479016 0.192230 1501.322335 35.110050 -1152.848673 0.00000295 up 2.510e-04 P1 (1)
2000/1 -2.421173 0.255885 1998.469060 37.217799 1084.292946 0.00000481 up 2.500e-04 P1 (1)
250/1 -2.691908 0.031980 249.766611 28.038947 -21.342868 0.00000044 up 4.650e-07 P1 (1)
250/2 -2.691715 0.031926 249.342325 28.067055 -274.099178 0.00000041 up 2.620e-07 P1 (1)
250/3 -2.692728 0.032433 253.299427 28.084383 -810.862428 0.00000014 up 1.370e-06 P1 (1)
250/4 -2.690310 0.031420 245.393301 28.144604 -895.420397 0.00000068 up 7.910e-07 P1 (1)
375/1 -2.675544 0.048006 374.924048 28.175365 3219.873865 -0.00000211 down 7.870e-07 P1 (1)
375/2 -2.641019 0.047948 374.473183 29.491583 -785.381297 0.00000099 up 1.760e-05 P1 (1)
375/3 -2.673951 0.048046 375.242249 28.398878 883.513061 -0.00000059 down 1.610e-06 P1 (1)
375/4 -2.674196 0.047871 373.872766 28.387741 1010.363336 -0.00000214 down 1.130e-07 P1 (1)
375/5 -2.670893 0.048672 380.130582 28.751763 -2450.577808 -0.00000249 down 6.240e-07 P1 (1)
375/6 -2.662225 0.048046 375.243151 28.864794 -679.846090 -0.00000055 down 2.870e-06 P1 (1)
375/7 -2.653539 0.047852 373.722277 29.131393 -1282.573395 0.00000054 up 1.490e-05 P1 (1)
375/8 -2.674143 0.047705 372.579625 28.384522 935.951684 -0.00000119 down 9.560e-07 P1 (1)
437/1 -2.635613 0.055576 434.050930 29.507537 876.448586 0.00000137 up 2.190e-05 P1 (1)
437/2 -2.635547 0.055893 436.521858 29.578215 -184.698648 0.00000159 up 1.390e-05 P1 (1)
437/3 -2.633227 0.055639 434.543089 29.737376 -942.008799 0.00000216 up 3.990e-05 P1 (1)
437/4 -2.645970 0.055209 431.180119 29.153458 842.416309 -0.00000013 down 4.970e-06 P1 (1)
500/1 -2.621074 0.064006 499.889943 30.147748 -1549.770307 0.00000183 up 1.500e-05 P1 (1)
500/2 -2.622478 0.064419 503.110575 29.949914 154.769231 0.00000056 up 3.180e-05 P1 (1)
500/3 -2.621629 0.062944 491.589879 30.002005 74.862450 0.00000085 up 2.310e-05 P1 (1)
500/4 -2.623522 0.063989 499.752524 30.054792 -1440.329278 0.00000078 up 2.830e-05 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 6 | 2 | 8
437 | 0 | 4 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 386.45 K
Uncertainty = 13.87 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/e845d7e8-f37e-4ddb-8126-603cf7dd42bb/In/Dir_lammps/cost_table.out
Collected 58 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 58
Total wall time = 6:14:26
Total seconds = 22466
Total GPU hours = 6.24
====================================
In1 1.0 2.9634611899999999 0.0000000200000000 -1.6450015700000000 -0.9131302400000000 2.8192716000000000 -1.6450015800000000 -0.0977257300000000 -0.1343769200000000 3.3157768999999999 In 1 direct -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 In
No output files have been received yet.