Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| — | — | — |
=======================================================================================================
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:
0.0000000000000000 -18.379390716600000 0.0000000000000000
-14.352998733600000 0.0000000000000000 0.0000000000000000
-1.6062308746999996 0.0000000000000000 -13.075491356100001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
18.379 14.353 13.174 82.997 90.000 90.000
In UNIT-cell, number of atoms: 28 12 72 total: 112
Inverse Matrix is:
-0.0000000000000000 -6.9671851754506589E-002 -0.0000000000000000
-5.4408767701794078E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 8.5586901736890986E-003 -7.6478961498718620E-002
In SUPER-cell, number of atoms: 56 24 144 total: 224
POSCAR_STRCT atoms = 224
Accepted radius = 11 with 224 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps
['La', 'V', 'O']
elements: ['La', 'V', 'O']
counts: [56, 24, 144]
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 = 5662.787263
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -8002.351161
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -2581.850451
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 11600.336960
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -4200.162509
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 = 4900.002610
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 24008.324900
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 9827.857290
New scale = 1.0350000000000001
==============================
Iteration 3
Current scale = 1.0350000000000001
Pressure = -2113.005760
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2044.93 K
Uncertainty = 6626.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6607.3274819095668
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 18277.217900
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 8167.513400
New scale = 1.0550000000000002
==============================
Iteration 3
Current scale = 1.0550000000000002
Pressure = 186.885860
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2050.41 K
Uncertainty = 10804.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10805.118839862764
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 8334.470980
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 209.067290
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/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
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10837.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10863.608834222747
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4832.722108
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -3256.100712
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = -4865.577692
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -2602.055200
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = -6194.694280
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 5350.651860
Step reduced to 0.0025
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -1268.771020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 681.550330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/f844fe76-c560-4529-959e-103ec794d65c/La28V12O72/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
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.13 K
Uncertainty = 107.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2196.9051465833077 107.50879601107087
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2196.9051465833077 107.50879601107087
possibilities:
current fit
0 2196.9051465833077 107.50879601107087
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 -8.053479 0.128633 997.372952 16.422397 -1299.565144 -0.00000049 down 5.420e-07
1500/1 -7.960988 0.193259 1498.458200 17.022412 -6412.390707 0.00000167 up 3.720e-08
2000/1 -7.852589 0.258984 2008.072455 17.643311 -8137.267782 -0.00000219 down 9.200e-07
2000/2 -7.861555 0.258034 2000.704215 17.456579 -3442.084447 -0.00000143 down 1.510e-07
2000/3 -7.847480 0.256688 1990.266355 17.485218 236.962765 0.00000021 up 2.570e-08
2000/4 -7.850400 0.258652 2005.496770 17.622240 -1675.635316 -0.00000182 down 1.090e-06
2400/1 -7.696709 0.310616 2408.402495 18.791962 8064.954505 0.00000668 up 2.530e-05
2400/2 -7.684363 0.307664 2385.516950 19.084125 7304.155644 0.00000629 up 5.070e-05
2400/3 -7.687163 0.308060 2388.589045 18.878853 8869.251281 0.00000478 up 3.250e-05
2400/4 -7.694723 0.306012 2372.710780 18.929627 8305.058965 0.00000562 up 4.860e-05
2800/1 -7.601101 0.357372 2770.937950 19.704316 10590.018057 0.00000377 up 4.230e-05
500/1 -8.127590 0.064449 499.715502 16.016960 -252.879672 0.00000003 up 2.690e-07
======================================================================================================================================================
La7V3O18
1.0
7.1764993668 0.0000000000 0.0000000000
0.0000000000 18.3793907166 0.0000000000
-5.5702684921 0.0000000000 13.0754913561
La V O
28 12 72
Direct
0.181439638 0.889049768 0.210615337
0.818560362 0.110950232 0.789384663
0.818560362 0.389049768 0.289384663
0.181439638 0.610950232 0.710615337
0.217113614 0.947687805 0.495435983
0.782886386 0.052312195 0.504564047
0.782886386 0.447687805 0.004564017
0.217113614 0.552312195 0.995435953
0.663851082 0.841794252 0.427286744
0.336148918 0.158205748 0.572713256
0.336148918 0.341794252 0.072713256
0.663851082 0.658205748 0.927286744
0.715275168 0.972838938 0.231272355
0.284724832 0.027161062 0.768727660
0.284724832 0.472838938 0.268727660
0.715275168 0.527161062 0.731272340
0.690964878 0.765602112 0.192141637
0.309035122 0.234397888 0.807858348
0.309035122 0.265602112 0.307858348
0.690964878 0.734397888 0.692141652
0.207663924 0.767762244 0.915800929
0.792336106 0.232237756 0.084199071
0.792336106 0.267762244 0.584199071
0.207663924 0.732237756 0.415800929
0.720985711 0.860549390 0.952697873
0.279014289 0.139450610 0.047302127
0.279014289 0.360549390 0.547302127
0.720985711 0.639450610 0.452697873
0.787861109 0.056047022 0.019706937
0.212138891 0.943952978 0.980293036
0.212138891 0.556047022 0.480293065
0.787861109 0.443952978 0.519706964
0.244025037 0.689473271 0.186947212
0.755974948 0.310526729 0.813052773
0.755974948 0.189473271 0.313052773
0.244025037 0.810526729 0.686947227
0.270744175 0.055673502 0.319046080
0.729255795 0.944326520 0.680953920
0.729255795 0.555673480 0.180953920
0.270744175 0.444326490 0.819046080
0.820703804 0.874905705 0.150587156
0.179296196 0.125094295 0.849412858
0.179296196 0.374905705 0.349412858
0.820703804 0.625094295 0.650587142
0.865360975 0.947118819 0.422627658
0.134639025 0.052881181 0.577372313
0.134639025 0.447118819 0.077372342
0.865360975 0.552881181 0.922627687
0.289152741 0.851871014 0.384668082
0.710847259 0.148128986 0.615331888
0.710847259 0.351871014 0.115331918
0.289152741 0.648128986 0.884668112
0.869739592 0.744222581 0.889205039
0.130260408 0.255777419 0.110794961
0.130260408 0.244222581 0.610794961
0.869739592 0.755777419 0.389205039
0.538375497 0.862393916 0.249424085
0.461624503 0.137606084 0.750575900
0.461624503 0.362393916 0.250575900
0.538375497 0.637606084 0.749424100
0.596329272 0.764158428 0.008502057
0.403670728 0.235841572 0.991497934
0.403670728 0.264158428 0.491497934
0.596329272 0.735841572 0.508502066
0.627026856 0.007124088 0.916031063
0.372973144 0.992875934 0.083968937
0.372973144 0.507124066 0.583968937
0.627026856 0.492875904 0.416031063
0.098186202 0.870058596 0.018793998
0.901813805 0.129941404 0.981206000
0.901813805 0.370058596 0.481206000
0.098186202 0.629941404 0.518794000
0.660470009 0.098419964 0.086456165
0.339529991 0.901580036 0.913543820
0.339529991 0.598419964 0.413543820
0.660470009 0.401580036 0.586456180
0.964062095 0.999549747 0.099460267
0.035937905 0.000450253 0.900539756
0.035937905 0.499549747 0.400539726
0.964062095 0.500450253 0.599460244
0.167873621 0.898673177 0.651301920
0.832126379 0.101326823 0.348698080
0.832126379 0.398673177 0.848698080
0.167873621 0.601326823 0.151301920
0.312568188 0.725358844 0.092809208
0.687431812 0.274641156 0.907190800
0.687431812 0.225358844 0.407190800
0.312568188 0.774641156 0.592809200
0.460292429 0.694714844 0.295999080
0.539707541 0.305285156 0.704000950
0.539707541 0.194714844 0.204000920
0.460292429 0.805285156 0.795999050
0.069931552 0.744671643 0.212999016
0.930068433 0.255328357 0.787001014
0.930068433 0.244671643 0.287000984
0.069931552 0.755328357 0.712998986
0.451780289 0.010467581 0.292136073
0.548219681 0.989532411 0.707863927
0.548219681 0.510467589 0.207863927
0.451780289 0.489532411 0.792136073
0.089292325 0.988261282 0.307107478
0.910707653 0.011738718 0.692892551
0.910707653 0.488261282 0.192892522
0.089292325 0.511738718 0.807107449
0.196057141 0.133496091 0.250665009
0.803942859 0.866503894 0.749334991
0.803942859 0.633496106 0.249334991
0.196057141 0.366503894 0.750665009
0.384661257 0.068843596 0.451282591
0.615338743 0.931156397 0.548717380
0.615338743 0.568843603 0.048717409
0.384661257 0.431156397 0.951282620
No output files have been received yet.