Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
0.888776 ± 0.0633 eV/atom
85.7538 ± 6.1 kJ/mol of atoms
|
0.000220602 ± 1.6e-05
eV/(atom K)
21.2848 ± 1.55 J/(mol of atoms K)
|
| PBE |
0.8187 ± 0.0548 eV/atom
78.9926 ± 5.29 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.2848 ± 1.55 J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
0.888776 ± 0.0633 eV/atom
85.7538 ± 6.1 kJ/mol of atoms
|
0.000220602 ± 1.6e-05
eV/(atom K)
21.2848 ± 1.55 J/(mol of atoms K)
|
| R2SCAN |
0.907084 ± 0.061 eV/atom
87.5203 ± 5.88 kJ/mol of atoms
|
Inherited from matched uMLIP estimate
21.2848 ± 1.55 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) |
34.4208 J/(mol of atoms K)
0.000356746 eV/(atom K)
|
61.1079 J/(mol of atoms K)
0.000633338 eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
34.4208 J/(mol of atoms K)
0.000356746 eV/(atom K)
|
61.1079 J/(mol of atoms K)
0.000633338 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] |
|---|---|---|
| 14.0721 ± 0.0697 | 16.1598 ± 0.339 | 2.08771 ± 0.341 |
=======================================================================================================
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:
5.6758074699999996 8.0268046500000008 9.8307878399999993
11.351614970000000 -8.0268046500000008 8.8817841970012523E-016
5.6758074699999996 8.0268046500000008 -9.8307878400000011
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.903 13.903 13.903 90.000 90.000 90.000
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
2.9364397445465620E-002 5.8728794890931239E-002 2.9364397445465627E-002
4.1527525355556934E-002 -4.1527525245808161E-002 4.1527525355556927E-002
5.0860623597792955E-002 0.0000000000000000 -5.0860623597792955E-002
In SUPER-cell, number of atoms: 108 108 total: 216
POSCAR_STRCT atoms = 216
Accepted radius = 14 with 216 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [108, 108]
solid atom IDs: 1:216
liquid atom IDs: 217:432
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 = -4203.99785
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=1.0
Pressure = 15725.1212
Pressure trial 2: scale=1.01
Pressure = -42011.1053
Pressure trial 3: scale=1.0050000000000001
Pressure = -13615.9945
Pressure trial 4: scale=1.0000000000000002
Pressure = 15725.134
Pressure trial 5: scale=1.0025000000000002
Pressure = 1032.062966
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0025000000000002
Pressure = 42790.0109
Pressure trial 2: scale=1.0125000000000002
Pressure = -9054.56185
Pressure trial 3: scale=1.0075000000000003
Pressure = 11843.39862
Pressure trial 4: scale=1.0100000000000002
Pressure = -4294.79514
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0100000000000002
Pressure = 82128.7662
Pressure trial 2: scale=1.0200000000000002
Pressure = 28371.152841
Pressure trial 3: scale=1.0300000000000002
Pressure = -10972.914797
Pressure trial 4: scale=1.0250000000000004
Pressure = 8543.77313
Pressure trial 5: scale=1.0275000000000003
Pressure = 3574.936205
Production: extend in 10000-step blocks until resolved
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 = 6624.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6608.0894283008411
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=1.0275000000000003
Pressure = 49785.09646
Pressure trial 2: scale=1.0375000000000003
Pressure = 12468.286721
Pressure trial 3: scale=1.0475000000000003
Pressure = -23558.83788
Pressure trial 4: scale=1.0425000000000004
Pressure = -597.49655
Production: extend in 10000-step blocks until resolved
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 = 9717.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9728.1885920492114
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=1.0425000000000004
Pressure = 29170.40538
Pressure trial 2: scale=1.0525000000000004
Pressure = 2298.36047
Production: extend in 10000-step blocks until resolved
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 = 12736.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12782.640268456085
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=1.0525000000000004
Pressure = 26485.43608
Pressure trial 2: scale=1.0625000000000004
Pressure = -3428.477834
Production: extend in 10000-step blocks until resolved
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 = 17735.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17723.202938631632
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=1.0625000000000004
Pressure = -9869.97404
Pressure trial 2: scale=1.0575000000000006
Pressure = 1264.857941
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 7, '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
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16723.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16696.214605850284
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = -3921.680568
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 4000 1200 ...
Pressure trial 1: scale=1.0575000000000006
Pressure = -8355.06988
Pressure trial 2: scale=1.0525000000000007
Pressure = 12104.73225
Pressure trial 3: scale=1.0550000000000006
Pressure = 2250.86982
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=1.0550000000000006
Pressure = 7118.631235
Pressure trial 2: scale=1.0650000000000006
Pressure = -24071.11256
Pressure trial 3: scale=1.0600000000000007
Pressure = -5375.030284
Pressure trial 4: scale=1.0550000000000008
Pressure = 8548.05028
Pressure trial 5: scale=1.0575000000000008
Pressure = -2884.973467
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Pressure trial 1: scale=1.0625000000000004
Pressure = -2094.54556
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4400 1200 ...
Pressure trial 1: scale=1.0625000000000004
Pressure = -5985.812042
Pressure trial 2: scale=1.0575000000000006
Pressure = 6485.75772
Pressure trial 3: scale=1.0600000000000005
Pressure = 1381.10925
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 4400 1300 ...
Pressure trial 1: scale=1.0600000000000005
Pressure = 3802.809756
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 | 1 | 0 | 1
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.16 K
Uncertainty = 1148.01 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.1561966164236 1167.1719716079756
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 3 1 4
4400 0 4 4
=== 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
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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=1.0525000000000004
Pressure = 5988.48359
Pressure trial 2: scale=1.0625000000000004
Pressure = -26974.95463
Pressure trial 3: scale=1.0575000000000006
Pressure = -21260.12994
Pressure trial 4: scale=1.0525000000000007
Pressure = -192.14861
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=1.0525000000000007
Pressure = -3767.399184
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=1.0525000000000007
Pressure = 1338.83913
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 12, '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 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4096.06 K
Uncertainty = 155.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4095.3220629091070 154.02821083727042
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 3 1 4
4400 0 4 4
current fit
1 4095.3220629091070 154.02821083727042
possibilities:
current fit
0 4095.3220629091070 154.02821083727042
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 -10.401332 0.129906 1007.331770 12.854820 -184.712388 0.00000019 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.308833 0.192003 1488.846800 13.051630 1211.537199 -0.00000013 down 8.85433254e-09 P1 (1) solid solid solid 7.04878577e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.166670 0.259127 2009.342460 13.211995 24281.375750 -0.00000789 down 9.83736543e-08 P1 (1) solid solid solid 1.80278496e-08 1.78719459e-07 Both original halves agree 11100 RESOLVED
2800/1 -10.083929 0.363371 2817.683745 13.533945 4223.933661 -0.00004441 down 1.19591368e-07 P1 (1) solid solid solid 3.07896990e-08 1.13482489e-07 Both original halves agree 11100 RESOLVED
3600/1 -9.959839 0.464455 3601.517415 13.694283 23322.230050 -0.00003371 down 1.99812821e-07 P1 (1) solid solid solid 0.00000000e+00 2.48978590e-07 Both original halves agree 21100 RESOLVED
3600/2 -9.950293 0.467846 3627.809265 13.895768 -766.043030 -0.00003338 down 0.00000000e+00 P1 (1) solid solid solid 5.48992244e-08 0.00000000e+00 Both original halves agree 21200 RESOLVED
3600/3 -9.962878 0.463349 3592.944190 13.690589 24982.361950 -0.00003062 down 2.34724616e-08 P1 (1) solid solid solid 3.08612954e-08 1.60836279e-08 Both original halves agree 21300 RESOLVED
3600/4 -9.973439 0.470782 3650.578690 13.742723 16148.714400 -0.00003050 down 1.27275707e-08 P1 (1) solid solid solid 3.15187993e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED
4000/1 -9.781873 0.517075 4009.550970 14.237970 9961.533927 -0.00001501 down 0.00000000e+00 P1 (1) solid solid solid 5.76198433e-08 0.00000000e+00 Both original halves agree 31100 RESOLVED
4000/2 -9.848004 0.512681 3975.475920 14.070880 9978.881755 -0.00001299 down 0.00000000e+00 P1 (1) solid solid solid 3.46710469e-08 0.00000000e+00 Both original halves agree 51200 RESOLVED
4000/3 -9.198589 0.511944 3969.757385 15.780225 4230.681137 0.00001390 up 4.08893761e-05 P1 (1) liquid liquid liquid 1.92709069e-05 6.25078453e-05 Both original halves agree 21300 RESOLVED
4000/4 -9.777648 0.514725 3991.325450 14.403649 -9858.492005 -0.00000575 down 9.66726366e-07 P1 (1) solid solid solid 2.12938542e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED
4400/1 -8.999819 0.564535 4377.564000 15.981692 26976.426325 0.00005063 up 6.89169225e-05 P1 (1) liquid liquid liquid 5.19769505e-05 8.58568944e-05 Both original halves agree 11100 RESOLVED
4400/2 -9.082917 0.558276 4329.030860 15.905858 20027.014900 0.00003535 up 7.96913701e-05 P1 (1) liquid liquid liquid 3.53769179e-05 1.24005822e-04 Both original halves agree 11200 RESOLVED
4400/3 -8.919020 0.570256 4421.932045 17.106605 -5666.201668 0.00002440 up 1.10912030e-04 P1 (1) liquid liquid liquid 1.23608508e-04 9.82155516e-05 Both original halves agree 21300 RESOLVED
4400/4 -8.926254 0.571226 4429.447095 17.070965 -4573.988369 0.00002110 up 1.07836632e-04 P1 (1) liquid liquid liquid 1.03027719e-04 1.12645545e-04 Both original halves agree 21400 RESOLVED
500/1 -10.466465 0.064606 500.976444 12.701394 1758.905780 -0.00000008 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 17 trajectories
Wrote phase_pred.csv: {'solid': 12, '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 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4095.34 K
Uncertainty = 154.88 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps/cost_table.out
Collected 62 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 62
Total wall time = 4:18:00
Total seconds = 15480
Total GPU hours = 4.30
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps
['Hf', 'C']
elements: ['Hf', 'C']
counts: [108, 108]
solid atom IDs: 1:216
liquid atom IDs: 217:432
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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 17 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 4095.3890151303021 154.20570355861142
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 3 1 4
4400 0 4 4
current fit
1 4095.3890151303021 154.20570355861142
possibilities:
current fit
0 4095.3890151303021 154.20570355861142
possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4200.0000000000000 K
next job: 8 MD duplicate(s) at 4000.0000000000000 K
4200, 4200, 4
Adaptive temp step = 100
4200 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/1, step_param=1000
Pressure trial 1: scale=1.0575000000000008
Pressure = -2842.45987
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/2, step_param=1100
Pressure trial 1: scale=1.0575000000000008
Pressure = 3175.979
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/3, step_param=1200
Pressure trial 1: scale=1.0575000000000008
Pressure = -2307.238931
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4200/4, step_param=1300
Pressure trial 1: scale=1.0575000000000008
Pressure = 3739.46882
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Initial scan stopped at 4200 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 9}
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: 4028.8711027838535 58.937599535801269
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 3 1 4
4200 0 4 4
4400 0 4 4
current fit
1 4028.8711027838535 58.937599535801269
possibilities:
current fit
0 4028.8711027838535 58.937599535801269
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 -10.401332 0.129906 1007.331770 12.854820 -184.712388 0.00000019 up 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
1500/1 -10.308833 0.192003 1488.846800 13.051630 1211.537199 -0.00000013 down 8.85433254e-09 P1 (1) solid solid solid 7.04878577e-09 0.00000000e+00 Both original halves agree 11100 RESOLVED
2000/1 -10.166670 0.259127 2009.342460 13.211995 24281.375750 -0.00000789 down 9.83736543e-08 P1 (1) solid solid solid 1.80278496e-08 1.78719459e-07 Both original halves agree 11100 RESOLVED
2800/1 -10.083929 0.363371 2817.683745 13.533945 4223.933661 -0.00004441 down 1.19591368e-07 P1 (1) solid solid solid 3.07896990e-08 1.13482489e-07 Both original halves agree 11100 RESOLVED
3600/1 -9.959839 0.464455 3601.517415 13.694283 23322.230050 -0.00003371 down 1.99812821e-07 P1 (1) solid solid solid 0.00000000e+00 2.48978590e-07 Both original halves agree 21100 RESOLVED
3600/2 -9.950293 0.467846 3627.809265 13.895768 -766.043030 -0.00003338 down 0.00000000e+00 P1 (1) solid solid solid 5.48992244e-08 0.00000000e+00 Both original halves agree 21200 RESOLVED
3600/3 -9.962878 0.463349 3592.944190 13.690589 24982.361950 -0.00003062 down 2.34724616e-08 P1 (1) solid solid solid 3.08612954e-08 1.60836279e-08 Both original halves agree 21300 RESOLVED
3600/4 -9.973439 0.470782 3650.578690 13.742723 16148.714400 -0.00003050 down 1.27275707e-08 P1 (1) solid solid solid 3.15187993e-08 0.00000000e+00 Both original halves agree 21400 RESOLVED
4000/1 -9.781873 0.517075 4009.550970 14.237970 9961.533927 -0.00001501 down 0.00000000e+00 P1 (1) solid solid solid 5.76198433e-08 0.00000000e+00 Both original halves agree 31100 RESOLVED
4000/2 -9.848004 0.512681 3975.475920 14.070880 9978.881755 -0.00001299 down 0.00000000e+00 P1 (1) solid solid solid 3.46710469e-08 0.00000000e+00 Both original halves agree 51200 RESOLVED
4000/3 -9.198589 0.511944 3969.757385 15.780225 4230.681137 0.00001390 up 4.08893761e-05 P1 (1) liquid liquid liquid 1.92709069e-05 6.25078453e-05 Both original halves agree 21300 RESOLVED
4000/4 -9.777648 0.514725 3991.325450 14.403649 -9858.492005 -0.00000575 down 9.66726366e-07 P1 (1) solid solid solid 2.12938542e-06 0.00000000e+00 Both original halves agree 61400 RESOLVED
4200/1 -8.985938 0.541077 4195.664540 16.603139 -706.859891 0.00002344 up 7.42324024e-05 P1 (1) liquid liquid liquid 6.61043856e-05 8.23604193e-05 Both original halves agree 21100 RESOLVED
4200/2 -8.994333 0.542455 4206.347820 16.562872 7227.180378 0.00002378 up 9.24002809e-05 P1 (1) liquid liquid liquid 1.00825563e-04 8.39749989e-05 Both original halves agree 21200 RESOLVED
4200/3 -9.008963 0.543281 4212.754555 16.311581 9608.536745 0.00002498 up 8.43541122e-05 P1 (1) liquid liquid liquid 7.26462553e-05 9.60619690e-05 Both original halves agree 21300 RESOLVED
4200/4 -8.957956 0.537595 4168.669140 16.668598 832.651679 0.00002935 up 9.28518990e-05 P1 (1) liquid liquid liquid 8.24201438e-05 1.03283654e-04 Both original halves agree 21400 RESOLVED
4400/1 -8.999819 0.564535 4377.564000 15.981692 26976.426325 0.00005063 up 6.89169225e-05 P1 (1) liquid liquid liquid 5.19769505e-05 8.58568944e-05 Both original halves agree 11100 RESOLVED
4400/2 -9.082917 0.558276 4329.030860 15.905858 20027.014900 0.00003535 up 7.96913701e-05 P1 (1) liquid liquid liquid 3.53769179e-05 1.24005822e-04 Both original halves agree 11200 RESOLVED
4400/3 -8.919020 0.570256 4421.932045 17.106605 -5666.201668 0.00002440 up 1.10912030e-04 P1 (1) liquid liquid liquid 1.23608508e-04 9.82155516e-05 Both original halves agree 21300 RESOLVED
4400/4 -8.926254 0.571226 4429.447095 17.070965 -4573.988369 0.00002110 up 1.07836632e-04 P1 (1) liquid liquid liquid 1.03027719e-04 1.12645545e-04 Both original halves agree 21400 RESOLVED
500/1 -10.466465 0.064606 500.976444 12.701394 1758.905780 -0.00000008 down 0.00000000e+00 Fm-3m (225) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 9}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/093e6b71-4820-407e-afeb-f5f86ae76495/HfC/Dir_lammps/cost_table.out
Collected 70 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns) = 70
Total wall time = 6:33:28
Total seconds = 23608
Total GPU hours = 6.56
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 4028.8711027838535
STD_LMP = 58.93759953580127
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.90057731
PBE_energy_eV_per_atom = -11.33221964
N_solid_PBE = 7
SEM_lammps_solid_PBE = 2.95116430e-02 eV/atom
SEM_PBE_solid = 2.61890910e-02 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.01180144
PBE_energy_eV_per_atom = -10.51351933
N_liquid_PBE = 5
SEM_lammps_liquid_PBE = 5.59652466e-02 eV/atom
SEM_PBE_liquid = 4.81492325e-02 eV/atom
DH_LMP_raw_PBE = 0.88877588 eV/atom
DH_LMP_PBE = 0.88877588 eV/atom
DH_PBE = 0.81870031 eV/atom
STD_DH_LMP_PBE = 6.32696286e-02 eV/atom
STD_DH_PBE = 5.48107387e-02 eV/atom
COV_DH_PBE_LMP = 3.46532564e-03 (eV/atom)^2
Cp_solid_PBE = 3.56746142e-04 eV/atom/K
Cp_liquid_PBE = 6.33338252e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.81870031 eV/atom
MT_PBE = 3711.21458291 K
STD_PBE = 57.36473268 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 4028.8711027838535
STD_LMP = 58.93759953580127
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.90057731
R2SCAN_energy_eV_per_atom = -29.41362893
N_solid_R2SCAN = 7
SEM_lammps_solid_R2SCAN = 2.95116430e-02 eV/atom
SEM_R2SCAN_solid = 2.89353023e-02 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -9.01180144
R2SCAN_energy_eV_per_atom = -28.50654481
N_liquid_R2SCAN = 5
SEM_lammps_liquid_R2SCAN = 5.59652466e-02 eV/atom
SEM_R2SCAN_liquid = 5.36477961e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.88877588 eV/atom
DH_LMP_R2SCAN = 0.88877588 eV/atom
DH_R2SCAN = 0.90708412 eV/atom
STD_DH_LMP_R2SCAN = 6.32696286e-02 eV/atom
STD_DH_R2SCAN = 6.09535704e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.85498438e-03 (eV/atom)^2
Cp_solid_R2SCAN = 3.56746142e-04 eV/atom/K
Cp_liquid_R2SCAN = 6.33338252e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 548.57 K
DH_raw_R2SCAN = 0.90708412 eV/atom
MT_R2SCAN = 4111.86338103 K
STD_R2SCAN = 62.86007217 K
=== DFT corrections end ===
Hf1 C1 1.0 2.8379037399999998 0.0000000000000000 1.6384646400000000 0.9459679100000000 2.6756015500000001 1.6384646400000000 0.0000000000000000 0.0000000000000000 3.2769292800000001 Hf C 1 1 direct 0.0000000000000000 -0.0000000000000000 0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.