SLUSCHI Job 8f88e453-1792-4b6b-b1bd-fc8b83682af3

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.251535 ± 0.00635 eV/atom 24.2695 ± 0.613 kJ/mol of atoms	0.000114527 ± 6.32e-06 eV/(atom K) 11.0502 ± 0.61 J/(mol of atoms K)
PBE	0.25744 ± 0.00655 eV/atom 24.8392 ± 0.632 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.0502 ± 0.61 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.251535 ± 0.00635 eV/atom 24.2695 ± 0.613 kJ/mol of atoms	0.000114527 ± 6.32e-06 eV/(atom K) 11.0502 ± 0.61 J/(mol of atoms K)
R2SCAN	0.317286 ± 0.00883 eV/atom 30.6135 ± 0.852 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.0502 ± 0.61 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]
12.6364 ± 0.05	15.3255 ± 0.428	2.68911 ± 0.428

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:
   0.0000000000000000        0.0000000000000000       -10.797829260000000     
  -6.2341274700000007        8.8163902800000002        0.0000000000000000     
   8.3121739800000007        5.8775935200000005       -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.798    10.798    10.180    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -1.5152625779434516E-008  -5.3469106537282464E-002   8.0203659805923699E-002
  -1.0714521205860556E-008   7.5616749368719052E-002   5.6712534598756872E-002
  -9.2611206930678952E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   36   72 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/8f88e453-1792-4b6b-b1bd-fc8b83682af3/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
solid atom IDs: 1:108
liquid atom IDs: 109:216
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 = 36318.5353
Pressure trial 2: scale=1.01
Pressure = -7716.49028
Pressure trial 3: scale=1.0050000000000001
Pressure = 13360.382009
Pressure trial 4: scale=1.0075
Pressure = 2637.503709
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=1.0075
Pressure = 30568.8921
Pressure trial 2: scale=1.0175
Pressure = -10744.06275
Pressure trial 3: scale=1.0125000000000002
Pressure = 8824.2532
Pressure trial 4: scale=1.0150000000000001
Pressure = -2944.18635
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=1.0150000000000001
Pressure = 29047.42628
Pressure trial 2: scale=1.0250000000000001
Pressure = -13822.79697
Pressure trial 3: scale=1.0200000000000002
Pressure = 8592.90322
Pressure trial 4: scale=1.0225000000000002
Pressure = 5308.111231
Pressure trial 5: scale=1.0250000000000001
Pressure = -4385.493052
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=1.0250000000000001
Pressure = 32175.53378
Pressure trial 2: scale=1.0350000000000001
Pressure = -10832.59144
Pressure trial 3: scale=1.0300000000000002
Pressure = 28799.5929
Pressure trial 4: scale=1.0325000000000002
Pressure = 1366.019861
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 6627.9476785770576
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=1.0325000000000002
Pressure = 84605.954
Pressure trial 2: scale=1.0425000000000002
Pressure = 56863.7748
Pressure trial 3: scale=1.0525000000000002
Pressure = 33210.9851
Pressure trial 4: scale=1.0625000000000002
Pressure = 5220.12508
Pressure trial 5: scale=1.0725000000000002
Pressure = -8407.837291
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 10815.810056364706
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=1.0325000000000002
Pressure = 53181.7928
Pressure trial 2: scale=1.0425000000000002
Pressure = 40545.1704
Pressure trial 3: scale=1.0525000000000002
Pressure = 12479.52325
Pressure trial 4: scale=1.0625000000000002
Pressure = 6128.54577
Pressure trial 5: scale=1.0725000000000002
Pressure = -16372.72299
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 10877.772475900138
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=1.0325000000000002
Pressure = 21687.7046
Pressure trial 2: scale=1.0425000000000002
Pressure = -1261.74114
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=1.0425000000000002
Pressure = -22121.862184
Pressure trial 2: scale=1.0375000000000003
Pressure = -3560.329344
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=1.0375000000000003
Pressure = 7382.48208
Pressure trial 2: scale=1.0475000000000003
Pressure = -9711.964531
Pressure trial 3: scale=1.0425000000000004
Pressure = -17834.05609
Pressure trial 4: scale=1.0375000000000005
Pressure = -7013.51035
Pressure trial 5: scale=1.0325000000000006
Pressure = 22471.96987
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=1.0725000000000002
Pressure = -15947.33495
Pressure trial 2: scale=1.0675000000000003
Pressure = -14715.31097
Pressure trial 3: scale=1.0625000000000004
Pressure = -5411.516988
Pressure trial 4: scale=1.0575000000000006
Pressure = -2829.82949
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=1.0575000000000006
Pressure = 16423.32867
Pressure trial 2: scale=1.0675000000000006
Pressure = -11711.76937
Pressure trial 3: scale=1.0625000000000007
Pressure = 866.09211
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=1.0625000000000007
Pressure = -5773.74632
Pressure trial 2: scale=1.0575000000000008
Pressure = 11218.59874
Pressure trial 3: scale=1.0600000000000007
Pressure = 5441.45972
Pressure trial 4: scale=1.0625000000000007
Pressure = 197.10399
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: 2196.2898259014059 107.83022501499291
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   2196.2898259014059        107.83022501499291     
 possibilities:
 current fit
           0   2196.2898259014059        107.83022501499291     
 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  -9.324938         0.129028          1002.849692  12.172453            -261.067296   0.00000054    up          0.00000000e+00              solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -9.250185         0.193565          1504.446185  12.355275            3747.035952   0.00000032    up          1.49743039e-08      P1 (1)  solid   solid       solid        0.00000000e+00   3.63036401e-08    Both original halves agree  11100         RESOLVED   
2000/1  -9.163559         0.256359          1992.504065  12.606929            8595.319671   -0.00000416   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/2  -9.167076         0.256939          1997.014070  12.481386            18428.761810  -0.00000402   down        0.00000000e+00      P1 (1)  solid   solid       solid        4.14698799e-08   0.00000000e+00    Both original halves agree  11200         RESOLVED   
2000/3  -9.166100         0.258544          2009.485495  12.545799            15783.094840  -0.00000331   down        7.10805875e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.93770056e-07    Both original halves agree  11300         RESOLVED   
2000/4  -9.169787         0.258694          2010.650730  12.593625            8052.686563   -0.00000373   down        7.00963002e-09      P1 (1)  solid   solid       solid        4.33128344e-08   0.00000000e+00    Both original halves agree  11400         RESOLVED   
2400/1  -8.929288         0.310956          2416.852150  15.248572            9345.710133   0.00000175    up          3.19989224e-05      P1 (1)  liquid  liquid      liquid       2.42849461e-05   3.97128987e-05    Both original halves agree  11100         RESOLVED   
2400/2  -8.922523         0.308637          2398.826575  14.906372            13715.216820  0.00000355    up          1.91008349e-05      P1 (1)  liquid  liquid      liquid       1.81474548e-05   2.00542150e-05    Both original halves agree  21200         RESOLVED   
2400/3  -8.915695         0.308201          2395.434440  15.351354            9099.474891   0.00000419    up          2.22727842e-05      P1 (1)  liquid  liquid      liquid       2.58553930e-05   1.86901754e-05    Both original halves agree  21300         RESOLVED   
2400/4  -8.904957         0.309695          2407.047275  16.026826            -543.619378   0.00000498    up          2.37955043e-05      P1 (1)  liquid  liquid      liquid       2.96758026e-05   1.79152061e-05    Both original halves agree  21400         RESOLVED   
2800/1  -8.842196         0.360276          2800.183050  15.496689            10708.776087  0.00000413    up          4.77347348e-05      P1 (1)  liquid  liquid      liquid       5.08164007e-05   4.46530689e-05    Both original halves agree  11100         RESOLVED   
500/1   -9.393942         0.064438          500.833670   11.947849            -1588.517653  -0.00000001   down        3.05010264e-08      P1 (1)  solid   solid       solid        5.69851295e-08   2.02312672e-09    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/8f88e453-1792-4b6b-b1bd-fc8b83682af3/ZrO2/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 59
Total wall time                 = 2:06:33
Total seconds                  = 7593
Total GPU hours                = 2.11
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2196.289825901406
STD_LMP = 107.8302250149929
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.16699618
  PBE_energy_eV_per_atom = -9.26452749
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.77552106e-03 eV/atom
  SEM_PBE_solid = 2.84725010e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.91546088
  PBE_energy_eV_per_atom = -9.00708758
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 5.71303981e-03 eV/atom
  SEM_PBE_liquid = 5.89656323e-03 eV/atom
DH_LMP_raw_PBE = 0.25153530 eV/atom
DH_LMP_PBE = 0.25153530 eV/atom
DH_PBE = 0.25743990 eV/atom
STD_DH_LMP_PBE = 6.35156210e-03 eV/atom
STD_DH_PBE = 6.54799901e-03 eV/atom
COV_DH_PBE_LMP = 3.93364259e-05 (eV/atom)^2
DH_raw_PBE = 0.25743990 eV/atom
MT_PBE = 2247.84608333 K
STD_PBE = 111.94425414 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2196.289825901406
STD_LMP = 107.8302250149929
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.16699618
  R2SCAN_energy_eV_per_atom = -14.98538741
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.77552106e-03 eV/atom
  SEM_R2SCAN_solid = 3.28231428e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.91546088
  R2SCAN_energy_eV_per_atom = -14.66810129
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 5.71303981e-03 eV/atom
  SEM_R2SCAN_liquid = 8.19578356e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.25153530 eV/atom
DH_LMP_R2SCAN = 0.25153530 eV/atom
DH_R2SCAN = 0.31728613 eV/atom
STD_DH_LMP_R2SCAN = 6.35156210e-03 eV/atom
STD_DH_R2SCAN = 8.82861570e-03 eV/atom
COV_DH_R2SCAN_LMP = 5.12123751e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.31728613 eV/atom
MT_R2SCAN = 2770.39561385 K
STD_R2SCAN = 139.59512596 K
=== DFT corrections end ===

Submitted POSCAR

Zr1 O2
1.0
   3.1170647400000000    0.0000000000000000    1.7996376999999999
   1.0390222499999999    2.9387967600000002    1.7996376999999999
  -0.0000000000000000   -0.0000000000000000    3.5992764199999998
Zr O
1 2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O

Returned Output Files

No output files have been received yet.

Job 8f88e453-1792-4b6b-b1bd-fc8b83682af3

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files