SLUSCHI Job f01743ec-3e2d-40f2-8605-397aed0f3f61

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.291303 ± 0.0127 eV/atom 28.1064 ± 1.23 kJ/mol of atoms	0.000132568 ± 8.7e-06 eV/(atom K) 12.7908 ± 0.839 J/(mol of atoms K)
PBE	0.293865 ± 0.0133 eV/atom 28.3536 ± 1.29 kJ/mol of atoms	Inherited from matched uMLIP estimate 12.7908 ± 0.839 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.291303 ± 0.0127 eV/atom 28.1064 ± 1.23 kJ/mol of atoms	0.000132568 ± 8.7e-06 eV/(atom K) 12.7908 ± 0.839 J/(mol of atoms K)
R2SCAN	0.33686 ± 0.0148 eV/atom 32.502 ± 1.43 kJ/mol of atoms	Inherited from matched uMLIP estimate 12.7908 ± 0.839 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]
13.3495 ± 0.12	14.538 ± 0.182	1.18853 ± 0.161

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:
   8.0530991699999994        0.0000000000000000        5.6944007800000005     
  -4.0265495800000002        6.9741889500000003        5.6944007800000005     
  -4.0265495899999992       -6.9741889500000003        5.6944017799999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.863     9.863     9.863    90.000    90.000    90.000
In UNIT-cell, number of atoms:   16   24 total:    40
Inverse Matrix is:
   8.2783866447656118E-002  -4.1391929589386860E-002  -4.1391929589386860E-002
   4.1373407392274676E-009   7.1692928462380554E-002  -7.1692920009648567E-002
   5.8537030795536960E-002   5.8537030795536966E-002   5.8537030795536966E-002
In SUPER-cell, number of atoms:   32   48 total:   80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/f01743ec-3e2d-40f2-8605-397aed0f3f61/Sc16O24/Dir_lammps
['Sc', 'O']
elements: ['Sc', 'O']
counts: [32, 48]
solid atom IDs: 1:80
liquid atom IDs: 81:160
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 = 10668.00562
Pressure trial 2: scale=1.01
Pressure = -29234.0679
Pressure trial 3: scale=1.0050000000000001
Pressure = -10336.66988
Pressure trial 4: scale=1.0000000000000002
Pressure = 10667.55172
Pressure trial 5: scale=1.0025000000000002
Pressure = -4.322522
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=1.0025000000000002
Pressure = 25026.5715
Pressure trial 2: scale=1.0125000000000002
Pressure = -18716.4938
Pressure trial 3: scale=1.0075000000000003
Pressure = -1008.309255
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=1.0075000000000003
Pressure = 55343.434
Pressure trial 2: scale=1.0175000000000003
Pressure = 13688.530948
Pressure trial 3: scale=1.0275000000000003
Pressure = -4196.716594
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 = 26739.46413
Pressure trial 2: scale=1.0375000000000003
Pressure = 10261.92642
Pressure trial 3: scale=1.0475000000000003
Pressure = -4335.90313
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 6612.4167887592530
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 = 23426.2215
Pressure trial 2: scale=1.0575000000000003
Pressure = 11070.8432
Pressure trial 3: scale=1.0675000000000003
Pressure = -2464.97208
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 10801.156972576109
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 = 7558.1172
Pressure trial 2: scale=1.0575000000000003
Pressure = 160.4584
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 10848.630551866498
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 = -4799.174985
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=1.0475000000000003
Pressure = -7865.92504
Pressure trial 2: scale=1.0425000000000004
Pressure = 4848.41788
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=1.0425000000000004
Pressure = -14340.298071
Pressure trial 2: scale=1.0375000000000005
Pressure = -10093.50407
Pressure trial 3: scale=1.0325000000000006
Pressure = 8147.03845
Pressure trial 4: scale=1.0350000000000006
Pressure = 15805.54268
Pressure trial 5: scale=1.0375000000000005
Pressure = 9418.8764
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=1.0575000000000003
Pressure = -13053.50041
Pressure trial 2: scale=1.0525000000000004
Pressure = 8416.02348
Pressure trial 3: scale=1.0550000000000004
Pressure = -7055.5471
Pressure trial 4: scale=1.0537500000000004
Pressure = -1357.66229
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=1.0537500000000004
Pressure = 4796.63592
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=1.0537500000000004
Pressure = 2398.43884
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: 2197.3858065018590 107.58996286011410
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   2197.3858065018590        107.58996286011410     
 possibilities:
 current fit
           0   2197.3858065018590        107.58996286011410     
 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  -8.918398         0.127767          994.666515   12.603639            1041.697159    0.00000016    up          8.97260050e-09      Ia-3 (206)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -8.852932         0.194274          1512.424575  12.657190            17438.181085   -0.00000230   down        0.00000000e+00      P1 (1)      solid   solid       solid        0.00000000e+00   6.42430964e-09    Both original halves agree  11100         RESOLVED   
2000/1  -8.732933         0.251997          1961.792455  13.211358            4046.053140    -0.00000633   down        1.33353923e-07      P1 (1)      solid   solid       solid        1.11458507e-07   0.00000000e+00    Both original halves agree  21100         RESOLVED   
2000/2  -8.700024         0.259077          2016.913845  13.392627            -1209.780557   -0.00001625   down        0.00000000e+00      P1 (1)      solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
2000/3  -8.734037         0.259999          2024.086915  13.405184            -14253.777280  -0.00002342   down        1.93094257e-07      P1 (1)      solid   solid       solid        0.00000000e+00   3.55431698e-07    Both original halves agree  11300         RESOLVED   
2000/4  -8.737548         0.262764          2045.613970  13.081605            12491.630350   -0.00000869   down        1.04594379e-07      P1 (1)      solid   solid       solid        0.00000000e+00   2.33787129e-07    Both original halves agree  11400         RESOLVED   
2400/1  -8.440777         0.313950          2444.101140  14.757646            4179.834911    0.00000031    up          3.38687517e-05      P1 (1)      liquid  liquid      liquid       4.44075422e-05   2.33299612e-05    Both original halves agree  11100         RESOLVED   
2400/2  -8.448391         0.310967          2420.872415  14.819977            5630.615375    -0.00000134   down        2.26763378e-05      P1 (1)      liquid  liquid      liquid       1.87559375e-05   2.65967381e-05    Both original halves agree  11200         RESOLVED   
2400/3  -8.437864         0.309083          2406.211780  14.962207            -1531.505641   0.00000281    up          3.36133436e-05      P1 (1)      liquid  liquid      liquid       3.52955730e-05   3.19311142e-05    Both original halves agree  11300         RESOLVED   
2400/4  -8.433080         0.307900          2397.002575  14.853693            -482.174955    0.00000195    up          2.23512597e-05      P1 (1)      liquid  liquid      liquid       1.90980932e-05   2.56044262e-05    Both original halves agree  11400         RESOLVED   
2800/1  -8.341410         0.354511          2759.864115  15.461155            8830.646795    0.00000557    up          5.94728259e-05      P1 (1)      liquid  liquid      liquid       7.75587250e-05   4.13869268e-05    Both original halves agree  11100         RESOLVED   
500/1   -8.988401         0.063353          493.205452   12.399303            -870.572282    0.00000019    up          6.69660888e-09      Ia-3 (206)  solid   solid       solid        0.00000000e+00   1.05231158e-08    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
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/f01743ec-3e2d-40f2-8605-397aed0f3f61/Sc16O24/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                 = 4:20:47
Total seconds                  = 15647
Total GPU hours                = 4.35
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2197.385806501859
STD_LMP = 107.5899628601141
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.72752859
  PBE_energy_eV_per_atom = -8.70678028
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.17487701e-02 eV/atom
  SEM_PBE_solid = 1.19485398e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.43622609
  PBE_energy_eV_per_atom = -8.41291573
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 4.86807397e-03 eV/atom
  SEM_PBE_liquid = 5.89408839e-03 eV/atom
DH_LMP_raw_PBE = 0.29130250 eV/atom
DH_LMP_PBE = 0.29130250 eV/atom
DH_PBE = 0.29386455 eV/atom
STD_DH_LMP_PBE = 1.27173796e-02 eV/atom
STD_DH_PBE = 1.33232084e-02 eV/atom
COV_DH_PBE_LMP = 1.68652896e-04 (eV/atom)^2
DH_raw_PBE = 0.29386455 eV/atom
MT_PBE = 2216.71216046 K
STD_PBE = 109.01346943 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2197.385806501859
STD_LMP = 107.5899628601141
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.72752859
  R2SCAN_energy_eV_per_atom = -11.63874849
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.17487701e-02 eV/atom
  SEM_R2SCAN_solid = 1.33896651e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.43622609
  R2SCAN_energy_eV_per_atom = -11.30188893
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 4.86807397e-03 eV/atom
  SEM_R2SCAN_liquid = 6.30904043e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.29130250 eV/atom
DH_LMP_R2SCAN = 0.29130250 eV/atom
DH_R2SCAN = 0.33685956 eV/atom
STD_DH_LMP_R2SCAN = 1.27173796e-02 eV/atom
STD_DH_R2SCAN = 1.48015919e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.87557306e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.33685956 eV/atom
MT_R2SCAN = 2541.03697819 K
STD_R2SCAN = 124.77732640 K
=== DFT corrections end ===

Submitted POSCAR

Sc16 O24
1.0
   8.0530991699999994    0.0000000000000000   -2.8472008899999999
  -4.0265495800000002    6.9741889500000003   -2.8472008899999999
  -0.0000000000000000   -0.0000000000000000    8.5416016700000004
Sc O
16 24
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Sc
   0.0000000000000000   -0.0000000000000000    0.5000000000000000 Sc
   0.5000000000000000   -0.0000000000000000   -0.0000000000000000 Sc
   0.0000000000000000    0.5000000000000000   -0.0000000000000000 Sc
   0.2500000000000000    0.2141544000000000    0.9641544000000000 Sc
   0.2858456000000000    0.5358456000000000    0.7500000000000000 Sc
   0.5358456000000000    0.7500000000000000    0.2858456000000000 Sc
   0.2141544000000000    0.9641544000000000    0.2500000000000000 Sc
   0.9641544000000000    0.2500000000000000    0.2141544000000000 Sc
   0.7500000000000000    0.2858456000000000    0.5358456000000000 Sc
   0.7500000000000000    0.7858456000000000    0.0358456000000000 Sc
   0.7141544000000000    0.4641544000000000    0.2500000000000000 Sc
   0.4641544000000000    0.2500000000000000    0.7141544000000000 Sc
   0.7858456000000000    0.0358456000000000    0.7500000000000000 Sc
   0.0358456000000000    0.7500000000000000    0.7858456000000000 Sc
   0.2500000000000000    0.7141544000000000    0.4641544000000000 Sc
   0.5357021400000000    0.7727242000000000    0.5461553800000000 O
   0.9895467600000000    0.9538446200000000    0.7265688200000000 O
   0.2629769400000000    0.7734311800000000    0.7272758000000000 O
   0.5104532400000000    0.2370230600000000    0.9642978600000000 O
   0.9538446200000000    0.7265688200000000    0.9895467600000000 O
   0.7272758000000000    0.2629769400000000    0.7734311800000000 O
   0.2370230600000000    0.9642978600000000    0.5104532400000000 O
   0.5461553800000000    0.5357021400000000    0.7727242000000000 O
   0.7727242000000000    0.5461553800000000    0.5357021400000000 O
   0.7265688200000000    0.9895467600000000    0.9538446200000000 O
   0.7734311800000000    0.7272758000000000    0.2629769400000000 O
   0.9642978600000000    0.5104532400000000    0.2370230600000000 O
   0.4642978600000000    0.2272758000000000    0.4538446200000000 O
   0.0104532400000000    0.0461553800000000    0.2734311800000000 O
   0.7370230600000000    0.2265688200000000    0.2727242000000000 O
   0.4895467600000000    0.7629769400000000    0.0357021400000000 O
   0.0461553800000000    0.2734311800000000    0.0104532400000000 O
   0.2727242000000000    0.7370230600000000    0.2265688200000000 O
   0.7629769400000000    0.0357021400000000    0.4895467600000000 O
   0.4538446200000000    0.4642978600000000    0.2272758000000000 O
   0.2272758000000000    0.4538446200000000    0.4642978600000000 O
   0.2734311800000000    0.0104532400000000    0.0461553800000000 O
   0.2265688200000000    0.2727242000000000    0.7370230600000000 O
   0.0357021400000000    0.4895467600000000    0.7629769400000000 O

Returned Output Files

No output files have been received yet.

Job f01743ec-3e2d-40f2-8605-397aed0f3f61

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files