Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.708651 ± 0.0572 eV/atom
68.3744 ± 5.52 kJ/mol of atoms
|
0.000186596 ± 1.59e-05
eV/(atom K)
18.0038 ± 1.54 J/(mol of atoms K)
|
| PBE |
0.654211 ± 0.0543 eV/atom
63.1218 ± 5.24 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.0038 ± 1.54 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.708651 ± 0.0572 eV/atom
68.3744 ± 5.52 kJ/mol of atoms
|
0.000186596 ± 1.59e-05
eV/(atom K)
18.0038 ± 1.54 J/(mol of atoms K)
|
| R2SCAN |
0.725715 ± 0.0598 eV/atom
70.0209 ± 5.77 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
18.0038 ± 1.54 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] |
|---|---|---|
| 15.0893 ± 0.155 | 17.0121 ± 0.476 | 1.9228 ± 0.511 |
=======================================================================================================
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:
7.0103580510269996 7.0103580510269996 0.0000000000000000
9.3471440680350000 -9.3471440680350000 0.0000000000000000
2.3367860170090000 -2.3367860170090000 -9.3471440680350000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
9.914 13.219 9.914 70.529 90.000 90.000
In UNIT-cell, number of atoms: 8 8 16 total: 32
Inverse Matrix is:
7.1323033197534219E-002 5.3492274898156389E-002 0.0000000000000000
7.1323033197534219E-002 -5.3492274898156389E-002 0.0000000000000000
0.0000000000000000 2.6746137449081053E-002 -0.10698454979631278
In SUPER-cell, number of atoms: 24 24 48 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/4dc025f6-9dee-49ce-b341-d60e26249232/Zr8Hf8C16/Dir_lammps
['Zr', 'Hf', 'C']
elements: ['Zr', 'Hf', 'C']
counts: [24, 24, 48]
solid atom IDs: 1:96
liquid atom IDs: 97:192
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -4117.88635
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 26152.3286
Pressure trial 2: scale=1.01
Pressure = -30823.58
Pressure trial 3: scale=1.0050000000000001
Pressure = -7097.337337
Pressure trial 4: scale=1.0000000000000002
Pressure = 21154.7516
Pressure trial 5: scale=1.0025000000000002
Pressure = 11435.04504
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 37831.5392
Pressure trial 2: scale=1.0125000000000002
Pressure = -18898.4607
Pressure trial 3: scale=1.0075000000000003
Pressure = 2027.022134
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0075000000000003
Pressure = 67731.2781
Pressure trial 2: scale=1.0175000000000003
Pressure = 40783.5571
Pressure trial 3: scale=1.0275000000000003
Pressure = -8760.05386
Pressure trial 4: scale=1.0225000000000004
Pressure = -42.627932
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.4795758003638
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0225000000000004
Pressure = 65691.4858
Pressure trial 2: scale=1.0325000000000004
Pressure = 36372.6965
Pressure trial 3: scale=1.0425000000000004
Pressure = 2906.5763
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9722.3600654008023
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0425000000000004
Pressure = 36063.8833
Pressure trial 2: scale=1.0525000000000004
Pressure = -3038.35817
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12743.933385881135
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0525000000000004
Pressure = 27133.4322
Pressure trial 2: scale=1.0625000000000004
Pressure = 2285.5301
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17714.092568069496
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0625000000000004
Pressure = -4883.458
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17714.530905383028
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0525000000000004
Pressure = -1405.478685
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0525000000000004
Pressure = 1257.853552
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0525000000000004
Pressure = 1129.46656
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0625000000000004
Pressure = -12784.54841
Pressure trial 2: scale=1.0575000000000006
Pressure = 5005.511776
Pressure trial 3: scale=1.0600000000000005
Pressure = -7971.092473
Pressure trial 4: scale=1.0587500000000005
Pressure = -475.820702
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0587500000000005
Pressure = 3447.58123
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0587500000000005
Pressure = 4233.7112
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.7779437640620 105.41970106049629
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 3797.7779437640620 105.41970106049629
possibilities:
current fit
0 3797.7779437640620 105.41970106049629
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 -9.956321 0.127601 992.331963 13.209641 1001.957386 0.00000045 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -9.906877 0.194223 1510.438950 13.338051 -81.493022 -0.00000019 down 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -9.777927 0.254821 1981.702245 13.561619 13671.946145 -0.00000071 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
2800/1 -9.622555 0.370201 2878.994030 14.052791 -1650.817082 -0.00004241 down 0.00000000e+00 P1 (1) solid solid solid 9.02075965e-08 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/1 -9.332038 0.469814 3653.672195 15.066711 -24476.657730 -0.00003691 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
3600/2 -9.320048 0.459939 3576.869405 15.084563 -27677.121250 -0.00003449 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED
3600/3 -9.194319 0.470719 3660.710195 15.346431 -17897.782285 -0.00001568 down 1.33757009e-06 P1 (1) solid solid solid 0.00000000e+00 2.72606969e-06 Both original halves agree 11300 RESOLVED
3600/4 -9.460261 0.461796 3591.314260 14.710331 -31993.774500 -0.00005151 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 1.69897015e-08 Both original halves agree 11400 RESOLVED
4000/1 -8.617563 0.508259 3952.652675 17.259701 -3347.298880 0.00001220 up 9.28354514e-05 P1 (1) liquid liquid liquid 1.06479136e-04 7.91917663e-05 Both original halves agree 21100 RESOLVED
4000/2 -8.754105 0.498921 3880.027970 16.111388 19416.939310 0.00003581 up 4.77043235e-05 P1 (1) liquid liquid liquid 4.81955586e-05 4.72130884e-05 Both original halves agree 11200 RESOLVED
4000/3 -8.623459 0.504423 3922.813930 17.127834 -7684.675768 0.00002569 up 6.97417259e-05 P1 (1) liquid liquid liquid 7.12145400e-05 6.82689117e-05 Both original halves agree 21300 RESOLVED
4000/4 -8.662591 0.519244 4038.075915 16.978852 -1933.167475 0.00002163 up 8.62969383e-05 P1 (1) liquid liquid liquid 1.00367099e-04 7.22267777e-05 Both original halves agree 21400 RESOLVED
4400/1 -8.617302 0.562523 4374.651045 16.587326 17147.959035 0.00002698 up 8.43885068e-05 P1 (1) liquid liquid liquid 1.02368405e-04 6.31074722e-05 Both original halves agree 11100 RESOLVED
500/1 -10.039854 0.063944 497.285400 13.015029 1889.509322 0.00000005 up 0.00000000e+00 solid solid solid 0.00000000e+00 0.00000000e+00 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 (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/4dc025f6-9dee-49ce-b341-d60e26249232/Zr8Hf8C16/Dir_lammps/cost_table.out
Collected 44 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 44
Total wall time = 1:40:33
Total seconds = 6033
Total GPU hours = 1.68
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.777943764062
STD_LMP = 105.4197010604963
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.35848086
PBE_energy_eV_per_atom = -10.11915848
N_solid_PBE = 4
SEM_lammps_solid_PBE = 4.92681542e-02 eV/atom
SEM_PBE_solid = 4.63387873e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.64983008
PBE_energy_eV_per_atom = -9.46494713
N_liquid_PBE = 4
SEM_lammps_liquid_PBE = 2.90502081e-02 eV/atom
SEM_PBE_liquid = 2.83504703e-02 eV/atom
DH_LMP_raw_PBE = 0.70865078 eV/atom
DH_LMP_PBE = 0.70865078 eV/atom
DH_PBE = 0.65421134 eV/atom
STD_DH_LMP_PBE = 5.71949789e-02 eV/atom
STD_DH_PBE = 5.43234054e-02 eV/atom
COV_DH_PBE_LMP = 3.09739023e-03 (eV/atom)^2
DH_raw_PBE = 0.65421134 eV/atom
MT_PBE = 3506.02789728 K
STD_PBE = 100.24442334 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.777943764062
STD_LMP = 105.4197010604963
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.35848086
R2SCAN_energy_eV_per_atom = -22.94391245
N_solid_R2SCAN = 4
SEM_lammps_solid_R2SCAN = 4.92681542e-02 eV/atom
SEM_R2SCAN_solid = 5.16045425e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -8.64983008
R2SCAN_energy_eV_per_atom = -22.21819740
N_liquid_R2SCAN = 4
SEM_lammps_liquid_R2SCAN = 2.90502081e-02 eV/atom
SEM_R2SCAN_liquid = 3.02695489e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.70865078 eV/atom
DH_LMP_R2SCAN = 0.70865078 eV/atom
DH_R2SCAN = 0.72571505 eV/atom
STD_DH_LMP_R2SCAN = 5.71949789e-02 eV/atom
STD_DH_R2SCAN = 5.98270373e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.41145574e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.72571505 eV/atom
MT_R2SCAN = 3889.22822937 K
STD_R2SCAN = 110.94616887 K
=== DFT corrections end ===
ZrHfC2 ATAT rocksalt B1 SQS; equiatomic cations, full C 1.0 -2.336786017009 2.336786017009 9.347144068035 -2.336786017009 -2.336786017009 0.000000000000 9.347144068035 -9.347144068035 0.000000000000 Zr Hf C 8 8 16 Direct 0.250000000000 0.500000000000 0.187500000000 0.250000000000 0.500000000000 0.437500000000 0.750000000000 0.500000000000 0.312500000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.000000000000 0.750000000000 0.750000000000 0.500000000000 0.062500000000 0.500000000000 0.000000000000 0.125000000000 0.500000000000 0.000000000000 0.875000000000 0.250000000000 0.500000000000 0.687500000000 0.250000000000 0.500000000000 0.937500000000 0.000000000000 0.000000000000 0.250000000000 0.750000000000 0.500000000000 0.562500000000 0.750000000000 0.500000000000 0.812500000000 0.000000000000 0.000000000000 0.000000000000 0.500000000000 0.000000000000 0.375000000000 0.500000000000 0.000000000000 0.625000000000 0.000000000000 0.500000000000 0.125000000000 0.000000000000 0.500000000000 0.375000000000 0.000000000000 0.500000000000 0.625000000000 0.000000000000 0.500000000000 0.875000000000 0.500000000000 0.500000000000 0.250000000000 0.750000000000 0.000000000000 0.187500000000 0.500000000000 0.500000000000 0.500000000000 0.750000000000 0.000000000000 0.437500000000 0.500000000000 0.500000000000 0.750000000000 0.750000000000 0.000000000000 0.687500000000 0.500000000000 0.500000000000 0.000000000000 0.750000000000 0.000000000000 0.937500000000 0.250000000000 0.000000000000 0.062500000000 0.250000000000 0.000000000000 0.312500000000 0.250000000000 0.000000000000 0.562500000000 0.250000000000 0.000000000000 0.812500000000
No output files have been received yet.