SLUSCHI Job 9b478c46-05f1-4fd1-88e8-2094299935ee

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.160532 ± 0.0286 eV/atom 15.489 ± 2.76 kJ/mol of atoms	6.92057e-05 ± 1.28e-05 eV/(atom K) 6.67733 ± 1.23 J/(mol of atoms K)
PBE	0.163252 ± 0.0289 eV/atom 15.7514 ± 2.79 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.67733 ± 1.23 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.160532 ± 0.0286 eV/atom 15.489 ± 2.76 kJ/mol of atoms	6.92057e-05 ± 1.28e-05 eV/(atom K) 6.67733 ± 1.23 J/(mol of atoms K)
R2SCAN	0.200901 ± 0.033 eV/atom 19.384 ± 3.19 kJ/mol of atoms	Inherited from matched uMLIP estimate 6.67733 ± 1.23 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)	34.3831 J/(mol of atoms K) 0.000356356 eV/(atom K)	34.3831 J/(mol of atoms K) 0.000356356 eV/(atom K)
uMLIP (R2SCAN sample set)	34.3831 J/(mol of atoms K) 0.000356356 eV/(atom K)	34.3831 J/(mol of atoms K) 0.000356356 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]
13.4697 ± 0.193	15.3639 ± 0.423	1.8942 ± 0.49

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -10.055845180000000        10.301289400000000        1.6378198600000000     
   4.9427903300000002        0.0000000000000000        15.009492609999999     
   10.055845180000000        10.301289400000000       -1.6378198600000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.489    15.802    14.489    83.701    89.368    96.299
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
  -4.7191193381009078E-002   1.0298905598584020E-002   4.7191193381009078E-002
   4.8537613165202415E-002   0.0000000000000000        4.8537613165202415E-002
   1.5540576911267869E-002   6.3232961543643829E-002  -1.5540576911267869E-002
In SUPER-cell, number of atoms:   96  192 total:  288
POSCAR_STRCT atoms = 288
Accepted radius = 14 with 288 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/9b478c46-05f1-4fd1-88e8-2094299935ee/Hf4O8/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [96, 192]
solid atom IDs: 1:288
liquid atom IDs: 289:576
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 8245.291051
Pressure trial 2: scale=1.01
Pressure = -38771.538
Pressure trial 3: scale=1.0050000000000001
Pressure = -15886.9076
Pressure trial 4: scale=1.0000000000000002
Pressure = 8245.718786
Pressure trial 5: scale=1.0025000000000002
Pressure = -4144.933486
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0025000000000002
Pressure = 21475.6092
Pressure trial 2: scale=1.0125000000000002
Pressure = -25879.3711
Pressure trial 3: scale=1.0075000000000003
Pressure = -3756.251537
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0075000000000003
Pressure = 40835.6996
Pressure trial 2: scale=1.0175000000000003
Pressure = 7561.742801
Pressure trial 3: scale=1.0275000000000003
Pressure = -24680.25901
Pressure trial 4: scale=1.0225000000000004
Pressure = -1947.15346
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0225000000000004
Pressure = 32244.1124
Pressure trial 2: scale=1.0325000000000004
Pressure = 10724.31844
Pressure trial 3: scale=1.0425000000000004
Pressure = -16646.91001
Pressure trial 4: scale=1.0375000000000005
Pressure = -3826.685655
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
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 = 6623.95 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6617.3395536008666
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 resolved; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0375000000000005
Pressure = 33111.6438
Pressure trial 2: scale=1.0475000000000005
Pressure = 8937.436137
Pressure trial 3: scale=1.0575000000000006
Pressure = -6315.79621
Pressure trial 4: scale=1.0525000000000007
Pressure = -2220.68138
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, '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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10785.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10815.819241990168
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 resolved; 0/5 attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0375000000000005
Pressure = 10407.69061
Pressure trial 2: scale=1.0475000000000005
Pressure = -8059.35981
Pressure trial 3: scale=1.0425000000000006
Pressure = 8601.69937
Pressure trial 4: scale=1.0450000000000006
Pressure = -6305.30929
Pressure trial 5: scale=1.0437500000000006
Pressure = 338.43574
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 2}
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
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10837.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10861.623594200431
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 resolved; 1/8 attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0375000000000005
Pressure = -3577.20813
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0375000000000005
Pressure = -2383.99274
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0375000000000005
Pressure = 651.7718
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 resolved; 4/8 attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0437500000000006
Pressure = 4795.2734
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0437500000000006
Pressure = 464.24964
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0437500000000006
Pressure = -554.28151
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 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 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2373.13 K
Uncertainty = 9593.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2373.1287594102000 9605.8154818325638
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 4/4 resolved; 4/8 attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 4/4 resolved; 4/8 attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 4/4 resolved; 4/8 attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0525000000000007
Pressure = 7167.1367
Pressure trial 2: scale=1.0625000000000007
Pressure = -11420.441791
Pressure trial 3: scale=1.0575000000000008
Pressure = -12566.79903
Pressure trial 4: scale=1.0525000000000009
Pressure = -871.256622
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0525000000000009
Pressure = 5573.72287
Pressure trial 2: scale=1.0625000000000009
Pressure = -10929.36547
Pressure trial 3: scale=1.057500000000001
Pressure = -7606.015111
Pressure trial 4: scale=1.052500000000001
Pressure = 4280.80421
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.052500000000001
Pressure = 2229.249064
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 resolved; 4/8 attempts
2400, 2400, 4
Adaptive temp step = 100
2400 K: 4/4 resolved; 4/8 attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 4/4 resolved; 4/8 attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7}
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 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2318.82 K
Uncertainty = 112.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2319.0885745778955 112.19061561044278
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 1 3 4
2800 0 4 4
 current fit
           1   2319.0885745778955        112.19061561044278     
 possibilities:
 current fit
           0   2319.0885745778955        112.19061561044278     
 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  -10.039105        0.128915          999.061829   12.028649            -4378.222846  0.00000023    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -9.962497         0.192341          1490.602110  12.046766            21214.667300  -0.00000308   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   4.31777329e-08    Both original halves agree  11100         RESOLVED   
2000/1  -9.764469         0.256500          1987.821280  13.215989            3278.452288   0.00000019    up          1.09135990e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.30551346e-06    Both original halves agree  21100         RESOLVED   
2000/2  -9.759215         0.257855          1998.324180  13.142160            -434.218272   0.00000059    up          1.24386194e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.35623642e-06    Both original halves agree  11200         RESOLVED   
2000/3  -9.778568         0.257411          1994.880800  13.002379            281.774217    -0.00000136   down        1.06174375e-06      P1 (1)  solid   solid       solid        9.07300029e-08   2.02278748e-06    Both original halves agree  21300         RESOLVED   
2000/4  -9.769077         0.257956          1999.103935  13.184284            -218.248986   -0.00000138   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
2400/1  -9.579043         0.311734          2415.869870  15.065879            -613.391102   0.00000290    up          1.80382365e-05      P1 (1)  liquid  liquid      liquid       2.01070564e-05   1.59694167e-05    Both original halves agree  31100         RESOLVED   
2400/2  -9.628711         0.305656          2368.769830  13.845038            1894.054244   0.00000513    up          2.32210831e-06      P1 (1)  solid   solid       solid        2.60321826e-06   2.04099835e-06    Both original halves agree  11200         RESOLVED   
2400/3  -9.574975         0.306530          2375.539655  15.276789            579.548181    0.00000274    up          1.67113276e-05      P1 (1)  liquid  liquid      liquid       1.43166924e-05   1.91059628e-05    Both original halves agree  31300         RESOLVED   
2400/4  -9.575919         0.308825          2393.329070  15.529214            -2821.125560  0.00000149    up          2.07592909e-05      P1 (1)  liquid  liquid      liquid       2.04236306e-05   2.10949511e-05    Both original halves agree  61400         RESOLVED   
2800/1  -9.512319         0.361370          2800.538690  14.577730            12516.469055  0.00000515    up          3.46231454e-05      P1 (1)  liquid  liquid      liquid       2.71654048e-05   4.20808861e-05    Both original halves agree  11100         RESOLVED   
2800/2  -9.517614         0.363045          2813.523065  14.423002            19911.939785  0.00000439    up          4.28470502e-05      P1 (1)  liquid  liquid      liquid       4.06357906e-05   4.50583098e-05    Both original halves agree  11200         RESOLVED   
2800/3  -9.515259         0.364137          2821.985185  14.701827            12037.355435  0.00000342    up          2.75098822e-05      P1 (1)  liquid  liquid      liquid       2.38143120e-05   3.12054525e-05    Both original halves agree  11300         RESOLVED   
2800/4  -9.483651         0.364498          2824.780645  16.011355            1817.270914   0.00000214    up          3.70686160e-05      P1 (1)  liquid  liquid      liquid       3.84876983e-05   3.56495336e-05    Both original halves agree  31400         RESOLVED   
500/1   -10.101394        0.064775          501.994617   11.834565            2863.579024   -0.00000004   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 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7}
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 |        4 |        0 |        4
    2400 |        1 |        3 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2319.64 K
Uncertainty = 112.69 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/9b478c46-05f1-4fd1-88e8-2094299935ee/Hf4O8/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 55
Total wall time                 = 5:04:50
Total seconds                  = 18290
Total GPU hours                = 5.08
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2319.635196304104
STD_LMP = 112.69120954619902
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.73444094
  PBE_energy_eV_per_atom = -10.65663177
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 2.85524530e-02 eV/atom
  SEM_PBE_solid = 2.88508522e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.57390903
  PBE_energy_eV_per_atom = -10.49337998
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 1.60059026e-03 eV/atom
  SEM_PBE_liquid = 2.14638428e-03 eV/atom
DH_LMP_raw_PBE = 0.16053191 eV/atom
DH_LMP_PBE = 0.16053191 eV/atom
DH_PBE = 0.16325179 eV/atom
STD_DH_LMP_PBE = 2.85972807e-02 eV/atom
STD_DH_PBE = 2.89305831e-02 eV/atom
COV_DH_PBE_LMP = 8.27098438e-04 (eV/atom)^2
Cp_solid_PBE = 3.56355686e-04 eV/atom/K
Cp_liquid_PBE = 3.56355686e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.16325179 eV/atom
MT_PBE = 2358.93659196 K
STD_PBE = 115.06059502 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2319.635196304104
STD_LMP = 112.69120954619902
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.73444094
  R2SCAN_energy_eV_per_atom = -23.34910831
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 2.85524530e-02 eV/atom
  SEM_R2SCAN_solid = 3.29520907e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.57390903
  R2SCAN_energy_eV_per_atom = -23.14820761
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 1.60059026e-03 eV/atom
  SEM_R2SCAN_liquid = 2.04353477e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.16053191 eV/atom
DH_LMP_R2SCAN = 0.16053191 eV/atom
DH_R2SCAN = 0.20090070 eV/atom
STD_DH_LMP_R2SCAN = 2.85972807e-02 eV/atom
STD_DH_R2SCAN = 3.30153951e-02 eV/atom
COV_DH_R2SCAN_LMP = 9.42374661e-04 (eV/atom)^2
Cp_solid_R2SCAN = 3.56355686e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.56355686e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 320.00 K
DH_raw_R2SCAN = 0.20090070 eV/atom
MT_R2SCAN = 2902.95136632 K
STD_R2SCAN = 149.74365241 K
=== DFT corrections end ===

Submitted POSCAR

Hf4 O8
1.0
   5.0279225900000002    0.0000000000000000   -0.8189099300000000
   0.0000000000000000    5.1506447000000000    0.0000000000000000
  -0.0283774200000000    0.0000000000000000    5.2761341799999997
Hf O
4 8
direct
   0.2761357800000000    0.4580646800000000    0.7079073299999999 Hf
   0.7238642199999999    0.9580646800000000    0.7920926700000001 Hf
   0.7238642199999999    0.5419353200000000    0.2920926700000000 Hf
   0.2761357800000000    0.0419353200000000    0.2079073300000000 Hf
   0.4479978200000000    0.7425259500000000    0.9785779900000000 O
   0.5520021800000000    0.2425259500000000    0.5214220100000000 O
   0.5520021800000000    0.2574740500000000    0.0214220100000000 O
   0.4479978200000000    0.7574740500000000    0.4785779900000000 O
   0.0683607800000000    0.3307588800000000    0.3462527800000000 O
   0.9316392200000000    0.8307588800000000    0.1537472200000000 O
   0.9316392200000000    0.6692411200000000    0.6537472200000000 O
   0.0683607800000000    0.1692411200000000    0.8462527800000000 O

Returned Output Files

No output files have been received yet.

Job 9b478c46-05f1-4fd1-88e8-2094299935ee

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files