SLUSCHI Job 83f2152b-e4af-405e-82fc-a9b3b26fcc15

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.211788 ± 0.0126 eV/atom 20.4345 ± 1.22 kJ/mol of atoms	9.63923e-05 ± 7.45e-06 eV/(atom K) 9.30045 ± 0.719 J/(mol of atoms K)
PBE	0.209051 ± 0.0124 eV/atom 20.1703 ± 1.2 kJ/mol of atoms	Inherited from matched uMLIP estimate 9.30045 ± 0.719 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.211788 ± 0.0126 eV/atom 20.4345 ± 1.22 kJ/mol of atoms	9.63923e-05 ± 7.45e-06 eV/(atom K) 9.30045 ± 0.719 J/(mol of atoms K)
R2SCAN	0.240622 ± 0.0139 eV/atom 23.2165 ± 1.34 kJ/mol of atoms	Inherited from matched uMLIP estimate 9.30045 ± 0.719 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 ΔH_uMLIP/T_m,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.

Reported heat-capacity estimates

Sample set	C_p,solid	C_p,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.

uMLIP volumes at melting

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
11.157 ± 0.181	13.0645 ± 0.211	1.90749 ± 0.278

SLUSCHI Output

Download SLUSCHI.out

=======================================================================================================
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:
  -3.2988059900000004        4.6652156800000002       -11.427399299999999     
  -3.2988059999999999       -9.3304313600000004       -5.7136976600000002     
  -9.8964179800000007        0.0000000000000000        5.7137016399999991     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.776    11.427    11.427    90.000   102.921    77.079
In UNIT-cell, number of atoms:    2    4    8 total:    14
Inverse Matrix is:
  -3.3682232308924108E-002  -1.6841116154462054E-002  -8.4205545579200888E-002
   4.7633849939405781E-002  -8.3359256003777846E-002   1.1908468760322652E-002
  -5.8339316686576860E-002  -2.9169658343288430E-002   2.9169658343288430E-002
In SUPER-cell, number of atoms:   24   48   96 total:  168
POSCAR_STRCT atoms = 168
Accepted radius = 11 with 168 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/83f2152b-e4af-405e-82fc-a9b3b26fcc15/Mg2Al4O8/Dir_lammps
['Mg', 'Al', 'O']
elements: ['Mg', 'Al', 'O']
counts: [24, 48, 96]
solid atom IDs: 1:168
liquid atom IDs: 169:336
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 = 22766.4504
Pressure trial 2: scale=1.01
Pressure = -22987.9113
Pressure trial 3: scale=1.0050000000000001
Pressure = -778.473823
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=1.0050000000000001
Pressure = 25932.6776
Pressure trial 2: scale=1.0150000000000001
Pressure = -20234.1503
Pressure trial 3: scale=1.0100000000000002
Pressure = 2424.548252
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=1.0100000000000002
Pressure = 50659.028
Pressure trial 2: scale=1.0200000000000002
Pressure = 17939.98761
Pressure trial 3: scale=1.0300000000000002
Pressure = -29626.91743
Pressure trial 4: scale=1.0250000000000004
Pressure = 6950.47775
Pressure trial 5: scale=1.0275000000000003
Pressure = -14837.571756
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=1.0275000000000003
Pressure = 64536.83225
Pressure trial 2: scale=1.0375000000000003
Pressure = 36142.3174
Pressure trial 3: scale=1.0475000000000003
Pressure = -4754.2935
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 6623.6682527584826
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=1.0475000000000003
Pressure = 37792.733
Pressure trial 2: scale=1.0575000000000003
Pressure = 29541.8547
Pressure trial 3: scale=1.0675000000000003
Pressure = 23956.4244
Pressure trial 4: scale=1.0775000000000003
Pressure = -212.95573
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10779.929628820186
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0475000000000003
Pressure = 28102.849
Pressure trial 2: scale=1.0575000000000003
Pressure = 12657.0092
Pressure trial 3: scale=1.0675000000000003
Pressure = 210.705973
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 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': 4, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10871.432525468450
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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0475000000000003
Pressure = 7948.23745
Pressure trial 2: scale=1.0575000000000003
Pressure = -16419.287667
Pressure trial 3: scale=1.0525000000000004
Pressure = -3657.903228
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0525000000000004
Pressure = -3304.806603
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0525000000000004
Pressure = 2310.89652
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0675000000000003
Pressure = 1469.4896
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0675000000000003
Pressure = -3793.62483
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0675000000000003
Pressure = 5413.88221
Pressure trial 2: scale=1.0775000000000003
Pressure = -18312.810611
Pressure trial 3: scale=1.0725000000000005
Pressure = -15682.16642
Pressure trial 4: scale=1.0675000000000006
Pressure = -7709.03353
Pressure trial 5: scale=1.0625000000000007
Pressure = -1308.51306
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2197.1508535940684 107.86450554819432
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   2197.1508535940684        107.86450554819432     
 possibilities:
 current fit
           0   2197.1508535940684        107.86450554819432     
 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  maise_half  maise_quarter  maise_eighth
1000/1  -6.959931         0.129831          1007.416778  10.026550            704.036339     -0.00000023   down        0.00000000e+00      Fd-3m (227)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999549    0.999491       0.999009    
1500/1  -6.882686         0.192313          1492.237215  10.054980            22911.211050   -0.00000227   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   1.91062835e-08    Both original halves agree  11100         RESOLVED     0.996032    0.995069       0.993032    
2000/1  -6.687819         0.259708          2015.184160  11.170124            -22484.865725  -0.00000601   down        7.56516023e-07      P1 (1)       solid   solid       solid        0.00000000e+00   1.60962502e-06    Both original halves agree  11100         RESOLVED     0.908775    0.919195       0.909156    
2000/2  -6.676784         0.255345          1981.332440  11.115455            3014.531829    -0.00000364   down        2.88129029e-07      P1 (1)       solid   solid       solid        0.00000000e+00   7.49427967e-07    Both original halves agree  11200         RESOLVED     0.885705    0.883669       0.873399    
2000/3  -6.713912         0.260715          2023.000685  10.876920            -13823.337440  -0.00000437   down        4.08286456e-08      P1 (1)       solid   solid       solid        0.00000000e+00   3.72594133e-08    Both original halves agree  21300         RESOLVED     0.916465    0.937784       0.956898    
2000/4  -6.687108         0.259372          2012.576200  11.119852            -1566.470804   -0.00000380   down        5.89484938e-07      P1 (1)       solid   solid       solid        0.00000000e+00   1.02639962e-06    Both original halves agree  11400         RESOLVED     0.873173    0.874399       0.870023    
2400/1  -6.504228         0.312003          2420.962620  12.741056            13138.834385   0.00000302    up          2.05072267e-05      P1 (1)       liquid  liquid      liquid       2.10450463e-05   1.99694071e-05    Both original halves agree  21100         RESOLVED     0.648699    0.665349       0.677853    
2400/2  -6.487324         0.310831          2411.873995  13.051703            6854.321114    0.00000410    up          1.91516237e-05      P1 (1)       liquid  liquid      liquid       2.33848606e-05   1.10480746e-05    Both original halves agree  21200         RESOLVED     0.642845    0.680187       0.658822    
2400/3  -6.478408         0.305596          2371.248845  13.194860            9756.538050    0.00000421    up          2.10439917e-05      P1 (1)       liquid  liquid      liquid       2.42160327e-05   1.78719507e-05    Both original halves agree  21300         RESOLVED     0.654043    0.663132       0.662418    
2400/4  -6.484500         0.308447          2393.374130  13.266058            -261.817993    0.00000434    up          1.79625838e-05      P1 (1)       liquid  liquid      liquid       1.50724829e-05   2.08526847e-05    Both original halves agree  21400         RESOLVED     0.651785    0.661508       0.660508    
2800/1  -6.416897         0.363016          2816.796545  13.061313            11934.116222   0.00000046    up          4.71859252e-05      P1 (1)       liquid  liquid      liquid       5.26799443e-05   3.82771126e-05    Both original halves agree  11100         RESOLVED     0.662080    0.666284       0.667747    
500/1   -7.029036         0.064261          498.628112   9.872682             210.508367     -0.00000006   down        0.00000000e+00      Fd-3m (227)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999948    0.999921       0.999794    
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/83f2152b-e4af-405e-82fc-a9b3b26fcc15/Mg2Al4O8/Dir_lammps/cost_table.out
Collected 45 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 45
Total wall time                 = 2:36:34
Total seconds                  = 9394
Total GPU hours                = 2.61
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2197.1508535940684
STD_LMP = 107.86450554819432
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.70214241
  PBE_energy_eV_per_atom = -6.70648461
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 8.09860472e-03 eV/atom
  SEM_PBE_solid = 8.26147239e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.49035394
  PBE_energy_eV_per_atom = -6.49743374
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 9.70954012e-03 eV/atom
  SEM_PBE_liquid = 9.27402847e-03 eV/atom
DH_LMP_raw_PBE = 0.21178847 eV/atom
DH_LMP_PBE = 0.21178847 eV/atom
DH_PBE = 0.20905087 eV/atom
STD_DH_LMP_PBE = 1.26436770e-02 eV/atom
STD_DH_PBE = 1.24201260e-02 eV/atom
COV_DH_PBE_LMP = 1.56748482e-04 (eV/atom)^2
DH_raw_PBE = 0.20905087 eV/atom
MT_PBE = 2168.75025593 K
STD_PBE = 106.75861586 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2197.1508535940684
STD_LMP = 107.86450554819432
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.70214241
  R2SCAN_energy_eV_per_atom = -8.78144315
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 8.09860472e-03 eV/atom
  SEM_R2SCAN_solid = 8.39085275e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.49035394
  R2SCAN_energy_eV_per_atom = -8.54082146
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 9.70954012e-03 eV/atom
  SEM_R2SCAN_liquid = 1.10269349e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.21178847 eV/atom
DH_LMP_R2SCAN = 0.21178847 eV/atom
DH_R2SCAN = 0.24062169 eV/atom
STD_DH_LMP_R2SCAN = 1.26436770e-02 eV/atom
STD_DH_R2SCAN = 1.38563958e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.74182694e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.24062169 eV/atom
MT_R2SCAN = 2496.27451613 K
STD_R2SCAN = 123.66868681 K
=== DFT corrections end ===

Submitted POSCAR

Mg2 Al4 O8
1.0
   4.9482089900000004    0.0000000000000000    2.8568488300000001
   1.6494030000000000    4.6652156800000002    2.8568488300000001
   0.0000000000000000    0.0000000000000000    5.7136996499999997
Mg Al O
2 4 8
direct
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Mg
   0.8750000000000000    0.8750000000000000    0.8750000000000000 Mg
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Al
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Al
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Al
   0.5000000000000000   -0.0000000000000000    0.5000000000000000 Al
   0.7362793399999999    0.7362793399999999    0.7362793399999999 O
   0.2637206600000000    0.2637206600000000    0.7088390200000000 O
   0.2637206600000000    0.7088390200000000    0.2637206600000000 O
   0.7088390200000000    0.2637206600000000    0.2637206600000000 O
   0.7362793399999999    0.2911609800000000    0.7362793399999999 O
   0.2911609800000000    0.7362793399999999    0.7362793399999999 O
   0.2637206600000000    0.2637206600000000    0.2637206600000000 O
   0.7362793399999999    0.7362793399999999    0.2911609800000000 O

Returned Output Files

No output files have been received yet.

Job 83f2152b-e4af-405e-82fc-a9b3b26fcc15

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files