Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.0767885 ± 0.0156 eV/atom
7.40896 ± 1.5 kJ/mol of atoms
|
5.46719e-05 ± 1.13e-05
eV/(atom K)
5.27503 ± 1.09 J/(mol of atoms K)
|
| PBE |
0.0783585 ± 0.0158 eV/atom
7.56045 ± 1.53 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
5.27503 ± 1.09 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.0767885 ± 0.0156 eV/atom
7.40896 ± 1.5 kJ/mol of atoms
|
5.46719e-05 ± 1.13e-05
eV/(atom K)
5.27503 ± 1.09 J/(mol of atoms K)
|
| R2SCAN |
0.0892135 ± 0.0177 eV/atom
8.6078 ± 1.71 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
5.27503 ± 1.09 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) |
51.7799 J/(mol of atoms K)
0.000536661 eV/(atom K)
|
20.4666 J/(mol of atoms K)
0.000212121 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
51.7799 J/(mol of atoms K)
0.000536661 eV/(atom K)
|
20.4666 J/(mol of atoms K)
0.000212121 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] |
|---|---|---|
| 11.7962 ± 0.163 | 12.4402 ± 0.256 | 0.643913 ± 0.287 |
=======================================================================================================
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:
3.7330455100000002 9.2451754899999994 1.2161592399999996
8.1198481300000012 -4.5901409600000003 3.7264719100000003
4.9372037300000002 -2.1637910000000000E-002 -8.7470831100000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.044 10.044 10.044 85.684 85.684 94.316
In UNIT-cell, number of atoms: 8 1 6 total: 15
Inverse Matrix is:
4.0060081058245406E-002 8.0498595894749808E-002 3.9864168402803775E-002
8.9043477608579613E-002 -3.8493471956908679E-002 -4.0189161882086839E-003
2.2391243390196859E-002 4.5531851153648467E-002 -9.1812951588789812E-002
In SUPER-cell, number of atoms: 56 7 42 total: 105
POSCAR_STRCT atoms = 105
Accepted radius = 11 with 105 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/73ef4a4e-ccc5-4530-a87a-e2e9f0877b1d/Li8CeO6/Dir_lammps
['Li', 'Ce', 'O']
elements: ['Li', 'Ce', 'O']
counts: [56, 7, 42]
solid atom IDs: 1:105
liquid atom IDs: 106:210
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 = 36426.0773
Pressure trial 2: scale=1.01
Pressure = 13365.20269
Pressure trial 3: scale=1.02
Pressure = -7839.89248
Pressure trial 4: scale=1.0150000000000001
Pressure = 1658.233416
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=1.0150000000000001
Pressure = 37380.0078
Pressure trial 2: scale=1.0250000000000001
Pressure = 13042.85801
Pressure trial 3: scale=1.0350000000000001
Pressure = -2147.330797
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=1.0350000000000001
Pressure = 33133.02659
Pressure trial 2: scale=1.0450000000000002
Pressure = 25918.4233
Pressure trial 3: scale=1.0550000000000002
Pressure = 12708.67722
Pressure trial 4: scale=1.0650000000000002
Pressure = -2281.074536
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5201.9504699690369
500 1 0 1
1000 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.0350000000000001
Pressure = 23511.426
Pressure trial 2: scale=1.0450000000000002
Pressure = 11759.31874
Pressure trial 3: scale=1.0550000000000002
Pressure = -7824.22824
Pressure trial 4: scale=1.0500000000000003
Pressure = 6378.99958
Pressure trial 5: scale=1.0525000000000002
Pressure = 5381.81642
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 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': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1275.4312499999999 4941.1136100231170
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.0650000000000002
Pressure = -3867.317761
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 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': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1390.0826049999998 4740.4139803630023
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.0650000000000002
Pressure = -2063.90684
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.0650000000000002
Pressure = 2005.86884
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0650000000000002
Pressure = -6541.788156
Pressure trial 2: scale=1.0600000000000003
Pressure = -1084.37386
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.0650000000000002
Pressure = 1210.84947
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/3, step_param=1200
Pressure trial 1: scale=1.0650000000000002
Pressure = -374.567481
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.0650000000000002
Pressure = 458.25794
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1377.5466828799999 4149.0821798214647
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 3 1 4
1500 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/2, step_param=1100
Pressure trial 1: scale=1.0525000000000002
Pressure = 1904.48052
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.0525000000000002
Pressure = 270.08745
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.0525000000000002
Pressure = 2657.70798
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1250, 1250, 4
Adaptive temp step = 100
1250 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: 1404.5340527154601 48.545587939582902
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 3 1 4
1500 0 4 4
current fit
1 1404.5340527154601 48.545587939582902
possibilities:
current fit
0 1404.5340527154601 48.545587939582902
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 -5.425255 0.128480 998.722748 10.639882 2951.939561 -0.00000265 down 3.18343100e-08 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1250/1 -5.347752 0.161337 1254.125730 11.000311 7582.197073 -0.00000247 down 1.88031781e-07 P1 (1) solid solid solid 1.63545184e-07 0.00000000e+00 Both original halves agree 31100 RESOLVED
1250/2 -5.319471 0.159250 1237.908515 11.506393 -4249.347744 0.00000173 up 2.63066453e-07 P1 (1) solid solid solid 0.00000000e+00 2.09326289e-07 Both original halves agree 11200 RESOLVED
1250/3 -5.327885 0.162738 1265.022045 11.539035 -7103.296103 -0.00000348 down 1.47394464e-07 P1 (1) solid solid solid 0.00000000e+00 4.93786350e-07 Both original halves agree 11300 RESOLVED
1250/4 -5.333735 0.160047 1244.104655 11.418540 -5209.368126 -0.00000251 down 1.85896156e-08 P1 (1) solid solid solid 0.00000000e+00 1.47943769e-07 Both original halves agree 11400 RESOLVED
1375/1 -5.294143 0.176901 1375.117020 11.739493 -3746.048456 -0.00000130 down 8.25646333e-07 P1 (1) solid solid solid 3.18088892e-07 1.16749409e-06 Both original halves agree 11100 RESOLVED
1375/2 -5.254834 0.177653 1380.956735 12.409933 -1132.820166 0.00000199 up 1.37320095e-05 P1 (1) liquid liquid liquid 1.60116772e-05 1.14523418e-05 Both original halves agree 21200 RESOLVED
1375/3 -5.258113 0.175072 1360.899765 12.120320 6072.545492 0.00000277 up 2.47547566e-06 P1 (1) solid solid solid 2.98425360e-06 1.96669772e-06 Both original halves agree 11300 RESOLVED
1375/4 -5.270258 0.174581 1357.081020 11.987603 -789.119205 0.00000168 up 1.68456731e-06 P1 (1) solid solid solid 8.61248422e-07 2.47032038e-06 Both original halves agree 11400 RESOLVED
1500/1 -5.231791 0.194377 1510.960605 12.297325 7907.222073 0.00000447 up 1.63982707e-05 P1 (1) liquid liquid liquid 2.00556482e-05 1.27408933e-05 Both original halves agree 11100 RESOLVED
1500/2 -5.222428 0.193526 1504.347235 12.849587 2718.688209 0.00000233 up 2.51719102e-05 P1 (1) liquid liquid liquid 2.07993226e-05 2.41821507e-05 Both original halves agree 21200 RESOLVED
1500/3 -5.231631 0.193275 1502.394315 12.221143 5865.697435 0.00000489 up 1.03689895e-05 P1 (1) liquid liquid liquid 1.01914808e-05 1.05464981e-05 Both original halves agree 11300 RESOLVED
1500/4 -5.215312 0.192611 1497.233445 12.783360 -2669.300574 0.00000107 up 2.40733717e-05 P1 (1) liquid liquid liquid 1.99367343e-05 2.65675521e-05 Both original halves agree 31400 RESOLVED
500/1 -5.500966 0.064394 500.560927 10.235714 2161.918230 -0.00000102 down 0.00000000e+00 P1 (1) 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/73ef4a4e-ccc5-4530-a87a-e2e9f0877b1d/Li8CeO6/Dir_lammps/cost_table.out
Collected 41 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 41
Total wall time = 2:06:11
Total seconds = 7571
Total GPU hours = 2.10
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 1404.5340527154601
STD_LMP = 48.5455879395829
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -5.30856259
PBE_energy_eV_per_atom = -5.31072926
N_solid_PBE = 7
SEM_lammps_solid_PBE = 1.46290191e-02 eV/atom
SEM_PBE_solid = 1.49069850e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -5.23177410
PBE_energy_eV_per_atom = -5.23237073
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 5.36422603e-03 eV/atom
SEM_PBE_liquid = 5.29140594e-03 eV/atom
DH_LMP_raw_PBE = 0.07678849 eV/atom
DH_LMP_PBE = 0.07678849 eV/atom
DH_PBE = 0.07835853 eV/atom
STD_DH_LMP_PBE = 1.55814993e-02 eV/atom
STD_DH_PBE = 1.58182546e-02 eV/atom
COV_DH_PBE_LMP = 2.46418927e-04 (eV/atom)^2
Cp_solid_PBE = 5.36660635e-04 eV/atom/K
Cp_liquid_PBE = 2.12120952e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.07835853 eV/atom
MT_PBE = 1433.25150546 K
STD_PBE = 49.92586515 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1404.5340527154601
STD_LMP = 48.5455879395829
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.30856259
R2SCAN_energy_eV_per_atom = -7.77875525
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 1.46290191e-02 eV/atom
SEM_R2SCAN_solid = 1.67457416e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -5.23177410
R2SCAN_energy_eV_per_atom = -7.68954175
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 5.36422603e-03 eV/atom
SEM_R2SCAN_liquid = 5.80151324e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.07678849 eV/atom
DH_LMP_R2SCAN = 0.07678849 eV/atom
DH_R2SCAN = 0.08921351 eV/atom
STD_DH_LMP_R2SCAN = 1.55814993e-02 eV/atom
STD_DH_R2SCAN = 1.77222295e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.75738587e-04 (eV/atom)^2
Cp_solid_R2SCAN = 5.36660635e-04 eV/atom/K
Cp_liquid_R2SCAN = 2.12120952e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 171.43 K
DH_raw_R2SCAN = 0.08921351 eV/atom
MT_R2SCAN = 1631.79936205 K
STD_R2SCAN = 59.50354387 K
=== DFT corrections end ===
Li8 Ce1 O6 1.0 5.0011828300000003 0.0216321500000000 3.7264698900000002 1.8825175300000001 4.6334052600000000 3.7264678700000000 0.0319895500000000 0.0216350300000000 6.2367765000000004 Li Ce O 8 1 6 direct 0.3548718700000000 0.3548718700000000 0.3548718700000000 Li 0.5038072500000000 0.8963282200000000 0.2273355300000000 Li 0.2273345300000000 0.5038072500000000 0.8963282200000000 Li 0.8963292200000000 0.2273345300000000 0.5038072500000000 Li 0.4961927500000000 0.1036717800000000 0.7726654700000000 Li 0.7726644700000000 0.4961927500000000 0.1036717800000000 Li 0.6451281300000000 0.6451281300000000 0.6451291300000001 Li 0.1036717800000000 0.7726644700000000 0.4961927500000000 Li 0.0000010000000000 -0.0000000000000000 0.9999990000000000 Ce 0.2419313100000000 0.8989162800000000 0.6016625000000000 O 0.1010837200000000 0.3983375000000000 0.7580686900000000 O 0.7580686900000000 0.1010837200000000 0.3983375000000000 O 0.6016625000000000 0.2419313100000000 0.8989162800000000 O 0.8989172800000000 0.6016625000000000 0.2419313100000000 O 0.3983375000000000 0.7580686900000000 0.1010837200000000 O
No output files have been received yet.