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:
-9.3662351299999997 -3.7299605599999999 6.5204041600000000
-0.35469900000000010 -11.288022880000000 -5.3875970899999999
6.7100366300000012 -3.6318191400000002 7.5610651799999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.006 12.513 10.742 90.904 90.000 86.070
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-6.5174139438847839E-002 2.8087915267483907E-003 5.8205339657898550E-002
-2.0791038885158878E-002 -7.1171598117695495E-002 -3.2783465367776918E-002
4.7851931095215405E-002 -3.6678623936786350E-002 6.4855468133352287E-002
In SUPER-cell, number of atoms: 44 total: 44
POSCAR_STRCT atoms = 44
Too few atoms: 44 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
-5.5950112200000000 -3.8771725500000001 -10.254863719999999
-10.552073120000001 3.7299604600000000 4.3469360899999998
0.21307384000000010 11.189881540000000 -4.3469361299999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.308 12.006 12.006 81.787 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
-3.6931032087433445E-002 -7.4940193251461742E-002 1.2183862121577476E-002
-2.5592088499945712E-002 1.5093551080319418E-002 7.5467886341919074E-002
-6.7689394713425791E-002 3.5180469481681173E-002 -3.5180463871105204E-002
In SUPER-cell, number of atoms: 48 total: 48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
10.906772119999999 7.5580624200000006 1.0406610000000001
-5.3111248000000009 7.3617796599999998 -9.7345332399999993
-5.0278744800000004 7.5580623399999993 9.7345331999999996
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.310 13.310 13.310 94.019 85.981 94.019
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
6.2027543730236334E-002 -2.8062667765399053E-002 -3.4693663364485226E-002
4.2983211880772684E-002 4.7578258276546284E-002 4.2983179145692184E-002
-1.3357693196802990E-003 -5.1434927889621493E-002 5.1434933500197469E-002
In SUPER-cell, number of atoms: 64 total: 64
POSCAR_STRCT atoms = 64
Accepted radius = 13 with 64 atoms
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/projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps
['Bi']
elements: ['Bi']
counts: [64]
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 = 1824.799256
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 = 7247.189240
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -196.224493
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 10142.196300
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 4274.561060
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 10676.816230
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 4656.416190
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/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
---------------------------------------------
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Melting Point Fit (MPFit)
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Tm = 0.00 K
Uncertainty = 2283.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2293.8197202107172
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: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -4714.480990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/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 = 2089.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2085.3847674766544
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: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -703.413021
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 0 | 1 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
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Melting Point Fit (MPFit)
====================================
Tm = 251.55 K
Uncertainty = 1286.50 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1288.9836196146412
250 1 0 1
375 0 1 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 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: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -4227.027800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -4549.977150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -3721.465408
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -764.573170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = -1450.487714
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 51.370809
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 1 | 3 | 4
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 363.49 K
Uncertainty = 70.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 363.44816247063920 70.330575563897440
250 4 0 4
375 1 3 4
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 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 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 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
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1710.195851
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 586.047315
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 1583.395434
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 348.58 K
Uncertainty = 33.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 348.66063004086777 33.138803484017160
250 4 0 4
375 1 3 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 348.66063004086777 33.138803484017160
possibilities:
current fit
0 348.66063004086777 33.138803484017160
possibilities:
MP accuracy achieved. Stopping code...
summary.out
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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 -3.639328 0.127306 992.637982 38.789078 -219.396445 0.00000255 up 6.480e-05
1500/1 -3.571221 0.193925 1512.084585 41.896366 -1016.668473 0.00000321 up 1.160e-04
2000/1 -3.517018 0.255388 1991.325395 43.930159 2041.905445 0.00000493 up 1.890e-04
250/1 -3.850212 0.031858 248.408026 36.737254 3619.314140 -0.00000035 down 1.580e-07
250/2 -3.850274 0.032129 250.516617 36.929406 1984.128893 -0.00000185 down 1.800e-07
250/3 -3.850256 0.032362 252.335107 37.297221 -758.524461 -0.00000656 down 3.250e-07
250/4 -3.849471 0.032115 250.410918 37.338205 -1304.267372 -0.00000944 down 3.920e-07
375/1 -3.793571 0.049162 383.327353 36.869887 1196.737728 -0.00000415 down 5.480e-06
375/2 -3.828827 0.048168 375.580294 38.067874 -4515.624389 -0.00000755 down 4.690e-07
375/3 -3.781755 0.049550 386.356023 36.609695 -552.805313 -0.00000287 down 3.800e-06
375/4 -3.785390 0.048773 380.294905 36.463931 901.459615 -0.00000264 down 4.720e-06
500/1 -3.735020 0.063412 494.439496 36.139635 -891.035673 0.00000209 up 6.980e-06
500/2 -3.724255 0.064463 502.630770 35.973538 2010.381220 0.00000319 up 1.930e-05
500/3 -3.725893 0.064059 499.481741 35.974386 1178.882360 0.00000077 up 1.130e-05
500/4 -3.731004 0.063528 495.344770 36.499753 -1748.141944 0.00000250 up 7.440e-06
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 10
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 4 | 0 | 4
375 | 1 | 3 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 348.70 K
Uncertainty = 33.06 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c68c890d-ebeb-4094-a728-be8ce85a319c/Bi2/Dir_lammps/cost_table.out
Collected 33 log files
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Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns) = 33
Total wall time = 2:08:43
Total seconds = 7723
Total GPU hours = 2.15
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=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 348.70232465776866
STD_LMP = 33.05611496840454
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -3.84576333
PBE_energy_eV_per_atom = -3.82392861
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -3.79173029
PBE_energy_eV_per_atom = -3.76410825
DH_LMP_raw_PBE = 0.05403304 eV/atom
DH_LMP_PBE = 0.03662326 eV/atom
DH_PBE = 0.04241057 eV/atom
Cp_solid_PBE = 1.86434062e-04 eV/atom/K
Cp_liquid_PBE = 1.61761625e-04 eV/atom/K
Cp_avg_PBE = 1.74097844e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.05982036 eV/atom
MT_PBE = 403.80529474 K
Bi2 1.0 4.0544742300000003 0.0490706900000000 2.6937985599999998 1.4697244100000000 3.7790311900000000 2.6937985499999999 0.0708125800000000 0.0490706700000000 4.8672666099999997 Bi 2 direct 0.2320020200000000 0.2320020200000000 0.2320020200000000 Bi 0.7679979800000000 0.7679979800000000 0.7679979800000000 Bi
No output files have been received yet.