Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.872448 ± 0.022 eV/atom
84.1785 ± 2.12 kJ/mol of atoms
|
0.00022972 ± 8.61e-06
eV/(atom K)
22.1646 ± 0.831 J/(mol of atoms K)
|
| PBE |
0.839647 ± 0.0224 eV/atom
81.0136 ± 2.16 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
22.1646 ± 0.831 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.869832 ± 0.0266 eV/atom
83.926 ± 2.57 kJ/mol of atoms
|
0.000229031 ± 9.47e-06
eV/(atom K)
22.0981 ± 0.913 J/(mol of atoms K)
|
| R2SCAN |
0.893008 ± 0.0291 eV/atom
86.1621 ± 2.81 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
22.0981 ± 0.913 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] |
|---|---|---|
| 12.4572 ± 0.0549 | 14.4761 ± 0.162 | 2.0189 ± 0.175 |
=======================================================================================================
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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
5.4719106000000002 0.0000000000000000 -12.636832320000000
11.855806300000001 -5.1589652399999997 4.7388121199999995
-4.5599255000000003 -12.897413100000000 -1.5796040399999995
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.771 13.771 13.771 88.492 91.508 88.492
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
2.6553640203687768E-002 6.2479153420441816E-002 -2.4991661368176720E-002
-1.1044861581594421E-003 -2.5403181637667138E-002 -6.7373655647725891E-002
-6.7635688522046850E-002 2.7054275408818738E-002 -1.0821710163527495E-002
In SUPER-cell, number of atoms: 117 117 total: 234
POSCAR_STRCT atoms = 234
Accepted radius = 14 with 234 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c3211293-8ffa-4671-98ef-6317c9a38d86/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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 ...
Pressure trial 1: scale=1.0
Pressure = -13234.7152
Pressure trial 2: scale=0.995
Pressure = 23566.9046
Pressure trial 3: scale=0.9974999999999999
Pressure = 4982.118557
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=0.9974999999999999
Pressure = 31246.3692
Pressure trial 2: scale=1.0074999999999998
Pressure = -44910.7919
Pressure trial 3: scale=1.0025
Pressure = -7869.68427
Pressure trial 4: scale=0.9974999999999999
Pressure = 31246.2495
Pressure trial 5: scale=0.9999999999999999
Pressure = 11363.102912
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=0.9999999999999999
Pressure = 54816.0043
Pressure trial 2: scale=1.0099999999999998
Pressure = -21041.7254
Pressure trial 3: scale=1.005
Pressure = 12457.85536
Pressure trial 4: scale=1.0074999999999998
Pressure = -6159.915377
Pressure trial 5: scale=1.0062499999999999
Pressure = 2401.652233
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0062499999999999
Pressure = 99796.9037
Pressure trial 2: scale=1.0162499999999999
Pressure = 26469.208369
Pressure trial 3: scale=1.0262499999999999
Pressure = -21791.4532
Pressure trial 4: scale=1.02125
Pressure = -6383.9165
Pressure trial 5: scale=1.01625
Pressure = 31247.5191
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
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 = 6626.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.6359979241033
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 ...
Pressure trial 1: scale=1.01625
Pressure = 127209.2341
Pressure trial 2: scale=1.02625
Pressure = 58902.86434
Pressure trial 3: scale=1.0362500000000001
Pressure = 4202.225056
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2859.99 K
Uncertainty = 9767.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9727.6314792463018
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Pressure trial 1: scale=1.0362500000000001
Pressure = 50608.634
Pressure trial 2: scale=1.0462500000000001
Pressure = 9318.66709
Pressure trial 3: scale=1.0562500000000001
Pressure = -38711.9162
Pressure trial 4: scale=1.0512500000000002
Pressure = -12307.95438
Pressure trial 5: scale=1.0462500000000003
Pressure = 3011.39723
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12762.92 K
====================================
jobs_to_run.out Jobs completed
=== running MPt ===
Melting temperature and std error: 3687.3237335999997 12757.442251324592
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Pressure trial 1: scale=1.0462500000000003
Pressure = 40467.8405
Pressure trial 2: scale=1.0562500000000004
Pressure = -563.59359
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17703.85 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17752.123382712907
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Pressure trial 1: scale=1.0562500000000004
Pressure = -9937.93039
Pressure trial 2: scale=1.0512500000000005
Pressure = 5716.99011
Pressure trial 3: scale=1.0537500000000004
Pressure = -11344.62545
Pressure trial 4: scale=1.0525000000000004
Pressure = 3324.27035
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17703.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17731.644724560501
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0462500000000003
Pressure = -4454.44482
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0462500000000003
Pressure = 9212.39741
Pressure trial 2: scale=1.0562500000000004
Pressure = -37793.92095
Pressure trial 3: scale=1.0512500000000005
Pressure = -15612.83586
Pressure trial 4: scale=1.0462500000000006
Pressure = 8796.84111
Pressure trial 5: scale=1.0487500000000005
Pressure = 10425.67599
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0487500000000005
Pressure = 700.46991
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0525000000000004
Pressure = -3443.467547
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0525000000000004
Pressure = 4879.51396
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4000 1300 ...
Pressure trial 1: scale=1.0525000000000004
Pressure = -2981.55451
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.77 K
Uncertainty = 105.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.5773100332540 105.60007651943418
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
current fit
1 3797.5773100332540 105.60007651943418
possibilities:
current fit
0 3797.5773100332540 105.60007651943418
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -10.986941 0.127679 989.883731 11.517526 -63.285331 -0.00000015 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.919532 0.194772 1510.051690 11.665325 -5279.879695 0.00000000 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.63456982e-09 Both original halves agree 11100 RESOLVED
2000/1 -10.810979 0.256953 1992.133125 11.773046 20924.437610 -0.00000487 down 1.65040597e-08 P1 (1) solid solid solid 2.40276768e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -10.661779 0.359707 2788.769540 12.149091 -205.430153 -0.00002002 down 5.75903705e-08 P1 (1) solid solid solid 4.80775993e-09 1.02014526e-07 Both original halves agree 21100 RESOLVED
3600/1 -10.554712 0.465522 3609.150420 12.344923 10761.757792 -0.00002611 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 21100 RESOLVED
3600/2 -10.543743 0.466408 3616.014475 12.269801 27384.586750 -0.00003015 down 9.61862129e-08 P1 (1) solid solid solid 3.92080470e-08 1.53164379e-07 Both original halves agree 21200 RESOLVED
3600/3 -10.513114 0.464970 3604.868870 12.429490 6342.907833 -0.00002671 down 1.91489026e-07 P1 (1) solid solid solid 1.14781834e-07 2.68196217e-07 Both original halves agree 21300 RESOLVED
3600/4 -10.493243 0.468470 3632.004195 12.536674 -19.654908 -0.00002428 down 7.97826314e-07 P1 (1) solid solid solid 0.00000000e+00 1.65726321e-06 Both original halves agree 21400 RESOLVED
4000/1 -9.668313 0.514915 3992.089670 14.476221 -750.727932 0.00002575 up 6.77243490e-05 P1 (1) liquid liquid liquid 6.14141739e-05 7.40345241e-05 Both original halves agree 21100 RESOLVED
4000/2 -9.696788 0.514629 3989.870145 14.227925 11263.032010 0.00002319 up 6.40056932e-05 P1 (1) liquid liquid liquid 5.21715665e-05 7.58398198e-05 Both original halves agree 21200 RESOLVED
4000/3 -9.670362 0.514238 3986.839910 14.396141 2045.877740 0.00000856 up 7.22674394e-05 P1 (1) liquid liquid liquid 7.10587887e-05 7.34760901e-05 Both original halves agree 51300 RESOLVED
4000/4 -9.642413 0.518287 4018.230050 14.655159 -7979.033205 0.00001771 up 8.02938254e-05 P1 (1) liquid liquid liquid 7.77682415e-05 8.28194093e-05 Both original halves agree 31400 RESOLVED
4400/1 -9.619268 0.564357 4375.405805 14.365347 16799.729473 0.00004312 up 6.99567499e-05 P1 (1) liquid liquid liquid 6.96564110e-05 7.02570887e-05 Both original halves agree 11100 RESOLVED
500/1 -11.053843 0.064577 500.658672 11.379795 1729.078905 0.00000001 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.17570191e-09 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 1 | 0 | 1
3600 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.88 K
Uncertainty = 105.49 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c3211293-8ffa-4671-98ef-6317c9a38d86/TaC/Dir_lammps/cost_table.out
Collected 56 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 56
Total wall time = 4:08:35
Total seconds = 14915
Total GPU hours = 4.14
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.880278721814
STD_LMP = 105.49070480377605
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.54064840
PBE_energy_eV_per_atom = -10.59584761
N_solid_PBE = 4
SEM_lammps_solid_PBE = 1.55995837e-02 eV/atom
SEM_PBE_solid = 1.54260131e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.66820011
PBE_energy_eV_per_atom = -9.75620097
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 1.54825135e-02 eV/atom
SEM_PBE_liquid = 1.61798067e-02 eV/atom
DH_LMP_raw_PBE = 0.87244829 eV/atom
DH_LMP_PBE = 0.87244829 eV/atom
DH_PBE = 0.83964664 eV/atom
STD_DH_LMP_PBE = 2.19785176e-02 eV/atom
STD_DH_PBE = 2.23550448e-02 eV/atom
COV_DH_PBE_LMP = 4.90537054e-04 (eV/atom)^2
DH_raw_PBE = 0.83964664 eV/atom
MT_PBE = 3655.09044208 K
STD_PBE = 101.80177084 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 7
MT_LMP = 3797.880278721814
STD_LMP = 105.49070480377605
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -10.54064840
R2SCAN_energy_eV_per_atom = -29.41087974
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 1.55995837e-02 eV/atom
SEM_R2SCAN_solid = 1.64204828e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.67081674
R2SCAN_energy_eV_per_atom = -28.51787208
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 2.15806147e-02 eV/atom
SEM_R2SCAN_liquid = 2.40238812e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.86983166 eV/atom
DH_LMP_R2SCAN = 0.86983166 eV/atom
DH_R2SCAN = 0.89300765 eV/atom
STD_DH_LMP_R2SCAN = 2.66283673e-02 eV/atom
STD_DH_R2SCAN = 2.90994695e-02 eV/atom
COV_DH_R2SCAN_LMP = 7.73972647e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.89300765 eV/atom
MT_R2SCAN = 3899.07187635 K
STD_R2SCAN = 108.73609235 K
=== DFT corrections end ===
Ta1 C1 1.0 2.7359553000000001 -0.0000000000000000 1.5796040400000000 0.9119851000000000 2.5794826199999998 1.5796040400000000 0.0000000000000000 0.0000000000000000 3.1592080800000000 Ta C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Ta 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.