SLUSCHI Job ea63ddff-dc4d-4345-a47d-7b8f684e0ca4

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.733247 ± 0.0719 eV/atom 70.7475 ± 6.94 kJ/mol of atoms	0.000209594 ± 2.16e-05 eV/(atom K) 20.2227 ± 2.08 J/(mol of atoms K)
PBE	0.697098 ± 0.0666 eV/atom 67.2598 ± 6.43 kJ/mol of atoms	Inherited from matched uMLIP estimate 20.2227 ± 2.08 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.733247 ± 0.0719 eV/atom 70.7475 ± 6.94 kJ/mol of atoms	0.000209594 ± 2.16e-05 eV/(atom K) 20.2227 ± 2.08 J/(mol of atoms K)
R2SCAN	0.732054 ± 0.0698 eV/atom 70.6325 ± 6.73 kJ/mol of atoms	Inherited from matched uMLIP estimate 20.2227 ± 2.08 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]
—	—	—

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:
   0.0000000000000000        0.0000000000000000        13.916855959999999     
   12.530714070000000        5.4259596600000002        0.0000000000000000     
  -4.6990206800000003        13.564899150000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.917    13.655    14.356    85.693    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000        6.9394700289626590E-002  -2.7757880115850633E-002
  -0.0000000000000000        2.4039038413592433E-002   6.4104062823250471E-002
   7.1855310055246133E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   92  184 total:  276
POSCAR_STRCT atoms = 276
Accepted radius = 14 with 276 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ea63ddff-dc4d-4345-a47d-7b8f684e0ca4/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [92, 184]
solid atom IDs: 1:276
liquid atom IDs: 277:552
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 = 1408.64131
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 1 trajectories
Wrote phase_pred.csv: {'solid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 500.00000000000000 0.0000000000000000
500 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1300.0 K
1300, 1300, 1
Adaptive temp step = 100
1300 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1300/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 45959.9475
Pressure trial 2: scale=1.01
Pressure = -17987.72725
Pressure trial 3: scale=1.0050000000000001
Pressure = 12365.38008
Pressure trial 4: scale=1.0075
Pressure = -3106.625609
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1300 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'solid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1300 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1322.48 K
Uncertainty = 4095.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1322.4819243999998 4113.9867642611543
500 1 0 1
1300 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2100.0 K
2100, 2100, 1
Adaptive temp step = 100
2100 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2100/1, step_param=1000
Pressure trial 1: scale=1.0075
Pressure = 150891.277
Pressure trial 2: scale=1.0175
Pressure = 99636.8061
Pressure trial 3: scale=1.0275
Pressure = 40276.3468
Pressure trial 4: scale=1.0375
Pressure = -2053.40182
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2100 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 3}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1300 |        1 |        0 |        1
    2100 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2133.99 K
Uncertainty = 7291.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2133.9921736000001 7266.6118487340746
500 1 0 1
1300 1 0 1
2100 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2900.0 K
2900, 2900, 1
Adaptive temp step = 100
2900 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2900/1, step_param=1000
Pressure trial 1: scale=1.0375
Pressure = 53418.66234
Pressure trial 2: scale=1.0475
Pressure = 12276.67564
Pressure trial 3: scale=1.0575
Pressure = -23735.75626
Pressure trial 4: scale=1.0525000000000002
Pressure = -1438.34043
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2900 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
    1300 |        1 |        0 |        1
    21 |        1 |        0 |        1
    2900 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2966.53 K
Uncertainty = 10398.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2966.5299795999999 10367.908713713781
500 1 0 1
1300 1 0 1
2100 1 0 1
2900 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3700.0 K
3700, 3700, 1
Adaptive temp step = 100
3700 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 3700/1, step_param=1000
Pressure trial 1: scale=1.0525000000000002
Pressure = 32009.0288
Pressure trial 2: scale=1.0625000000000002
Pressure = -2745.08332
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3700 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
    1300 |        1 |        0 |        1
    2100 |        1 |        0 |        1
    2900 |        1 |        0 |        1
    3700 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2999.18 K
Uncertainty = 14622.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2999.1781680000004 14645.801076458823
500 1 0 1
1300 1 0 1
2100 1 0 1
2900 1 0 1
3700 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3300.0000000000000 K
3300, 3300, 1
Adaptive temp step = 100
3300 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 3300/1, step_param=1000
Pressure trial 1: scale=1.0525000000000002
Pressure = 7648.09982
Pressure trial 2: scale=1.0625000000000002
Pressure = -23938.84955
Pressure trial 3: scale=1.0575000000000003
Pressure = -5695.46223
Pressure trial 4: scale=1.0525000000000004
Pressure = 4734.20068
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3300 K: 1/1 resolved; 1/5 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1300 |        1 |        0 |        1
    2100 |        1 |        0 |        1
    2900 |        1 |        0 |        1
    3300 |        1 |        0 |        1
    3700 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3396.03 K
Uncertainty = 14152.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3396.0269559999997 14165.039826187996
500 1 0 1
1300 1 0 1
2100 1 0 1
2900 1 0 1
3300 1 0 1
3700 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3300.0000000000000 K
next job: 4 MD duplicate(s) at 3700.0000000000000 K
3300, 3300, 4
Adaptive temp step = 100
3300 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3300/2, step_param=1100
Pressure trial 1: scale=1.0525000000000004
Pressure = -481.60509
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3300 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3300/3, step_param=1200
Pressure trial 1: scale=1.0525000000000004
Pressure = 12534.38631
Pressure trial 2: scale=1.0625000000000004
Pressure = -20282.975183
Pressure trial 3: scale=1.0575000000000006
Pressure = -17794.309546
Pressure trial 4: scale=1.0525000000000007
Pressure = 10954.04008
Pressure trial 5: scale=1.0550000000000006
Pressure = 3027.38325
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3300 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3300/4, step_param=1300
Pressure trial 1: scale=1.0550000000000006
Pressure = 10370.97988
Pressure trial 2: scale=1.0650000000000006
Pressure = -29193.91384
Pressure trial 3: scale=1.0600000000000007
Pressure = -17830.94614
Pressure trial 4: scale=1.0550000000000008
Pressure = 8677.21252
Pressure trial 5: scale=1.0575000000000008
Pressure = -10287.419083
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3300 K: 4/4 resolved; 4/8 attempts
3700, 3700, 4
Adaptive temp step = 100
3700 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3700/2, step_param=1100
Pressure trial 1: scale=1.0625000000000002
Pressure = -3028.80078
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3700 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3700/3, step_param=1200
Pressure trial 1: scale=1.0625000000000002
Pressure = -11856.916017
Pressure trial 2: scale=1.0575000000000003
Pressure = 6425.88234
Pressure trial 3: scale=1.0600000000000003
Pressure = 2040.95131
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3700 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3700/4, step_param=1300
Pressure trial 1: scale=1.0600000000000003
Pressure = 3168.28917
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3700 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
    1300 |        1 |        0 |        1
    2100 |        1 |        0 |        1
    2900 |        1 |        0 |        1
    3300 |        4 |        0 |        4
    3700 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3499.57 K
Uncertainty = 107.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3498.8319758129442 107.45154855330684
500 1 0 1
1300 1 0 1
2100 1 0 1
2900 1 0 1
3300 4 0 4
3700 0 4 4
 current fit
           1   3498.8319758129442        107.45154855330684     
 possibilities:
 current fit
           0   3498.8319758129442        107.45154855330684     
 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
1300/1  -8.612852         0.164902          1278.055900  10.309854            -1821.254430  0.00000063    up          1.85195697e-08      P1 (1)  solid   solid       solid        1.40917216e-08   1.39897883e-08    Both original halves agree  11100         RESOLVED   
2100/1  -8.470693         0.272668          2113.275995  10.447185            26606.635235  -0.00003112   down        1.16863581e-07      P1 (1)  solid   solid       solid        1.55374427e-07   7.83527351e-08    Both original halves agree  11100         RESOLVED   
2900/1  -8.221815         0.379002          2937.408485  11.101486            -9795.593905  -0.00002066   down        0.00000000e+00      P1 (1)  solid   solid       solid        7.54694628e-08   0.00000000e+00    Both original halves agree  21100         RESOLVED   
3300/1  -8.258141         0.432899          3355.127740  10.931830            16579.381900  -0.00001255   down        2.00178917e-07      P1 (1)  solid   solid       solid        4.66969447e-08   3.53660889e-07    Both original halves agree  41100         RESOLVED   
3300/2  -8.244224         0.422663          3275.795400  10.953832            15781.715805  -0.00000828   down        5.30458273e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.00645835e-07    Both original halves agree  51200         RESOLVED   
3300/3  -8.210292         0.428243          3319.042155  11.102895            261.599637    -0.00001072   down        6.00110650e-07      P1 (1)  solid   solid       solid        8.51693218e-08   1.11505198e-06    Both original halves agree  41300         RESOLVED   
3300/4  -8.210536         0.429187          3326.363035  11.116300            -4395.961461  -0.00001057   down        4.62322158e-07      P1 (1)  solid   solid       solid        0.00000000e+00   9.58246225e-07    Both original halves agree  41400         RESOLVED   
3700/1  -7.415890         0.477375          3699.834660  13.084819            9652.166025   0.00001173    up          7.86923898e-05      P1 (1)  liquid  liquid      liquid       5.62049949e-05   1.01179785e-04    Both original halves agree  31100         RESOLVED   
3700/2  -7.624478         0.474553          3677.965490  12.448642            9891.576530   0.00000584    up          3.76837434e-05      P1 (1)  liquid  liquid      liquid       1.16420357e-05   6.37254511e-05    Both original halves agree  21200         RESOLVED   
3700/3  -7.626086         0.481084          3728.579095  12.516173            1622.001031   0.00000619    up          4.40161905e-05      P1 (1)  liquid  liquid      liquid       1.43828608e-05   7.36495202e-05    Both original halves agree  21300         RESOLVED   
3700/4  -7.389166         0.476356          3691.940420  13.322695            -3528.009692  0.00000992    up          8.20694602e-05      P1 (1)  liquid  liquid      liquid       6.59790472e-05   9.81598732e-05    Both original halves agree  41400         RESOLVED   
500/1   -8.726040         0.064842          502.547087   10.091462            207.764533    -0.00000008   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 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
    1300 |        1 |        0 |        1
    2100 |        1 |        0 |        1
    2900 |        1 |        0 |        1
    3300 |        4 |        0 |        4
    3700 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3498.42 K
Uncertainty = 107.79 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ea63ddff-dc4d-4345-a47d-7b8f684e0ca4/HfB2/Dir_lammps/cost_table.out
Collected 47 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 47
Total wall time                 = 5:37:24
Total seconds                  = 20244
Total GPU hours                = 5.62
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3498.4193056224453
STD_LMP = 107.79161305467537
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.23271404
  PBE_energy_eV_per_atom = -9.16574973
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.25388929e-02 eV/atom
  SEM_PBE_solid = 1.18807796e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.49946748
  PBE_energy_eV_per_atom = -8.46865134
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 7.08363328e-02 eV/atom
  SEM_PBE_liquid = 6.55494914e-02 eV/atom
DH_LMP_raw_PBE = 0.73324656 eV/atom
DH_LMP_PBE = 0.73324656 eV/atom
DH_PBE = 0.69709839 eV/atom
STD_DH_LMP_PBE = 7.19375415e-02 eV/atom
STD_DH_PBE = 6.66174807e-02 eV/atom
COV_DH_PBE_LMP = 4.79100762e-03 (eV/atom)^2
DH_raw_PBE = 0.69709839 eV/atom
MT_PBE = 3325.95147401 K
STD_PBE = 103.09759099 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3498.4193056224453
STD_LMP = 107.79161305467537
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.23271404
  R2SCAN_energy_eV_per_atom = -21.36056721
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.25388929e-02 eV/atom
  SEM_R2SCAN_solid = 1.26441628e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.49946748
  R2SCAN_energy_eV_per_atom = -20.62851318
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 7.08363328e-02 eV/atom
  SEM_R2SCAN_liquid = 6.86024311e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.73324656 eV/atom
DH_LMP_R2SCAN = 0.73324656 eV/atom
DH_R2SCAN = 0.73205403 eV/atom
STD_DH_LMP_R2SCAN = 7.19375415e-02 eV/atom
STD_DH_R2SCAN = 6.97579272e-02 eV/atom
COV_DH_R2SCAN_LMP = 5.01697851e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.73205403 eV/atom
MT_R2SCAN = 3492.72958764 K
STD_R2SCAN = 108.32480034 K
=== DFT corrections end ===

Submitted POSCAR

Hf1 B2
1.0
   3.1326787700000001   -0.0000000000000000    0.0000000000000000
  -1.5663398900000001    2.7129798300000001   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.4792139899999999
Hf B
1 2
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Hf
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.

Job ea63ddff-dc4d-4345-a47d-7b8f684e0ca4

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files