SLUSCHI Job c39df6b8-0d5e-45ed-bac8-f91ee1c89729

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.660604 ± 0.0331 eV/atom 63.7386 ± 3.19 kJ/mol of atoms	0.000194362 ± 1.15e-05 eV/(atom K) 18.7531 ± 1.11 J/(mol of atoms K)
PBE	0.617554 ± 0.0322 eV/atom 59.5849 ± 3.11 kJ/mol of atoms	Inherited from matched uMLIP estimate 18.7531 ± 1.11 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.660604 ± 0.0331 eV/atom 63.7386 ± 3.19 kJ/mol of atoms	0.000194362 ± 1.15e-05 eV/(atom K) 18.7531 ± 1.11 J/(mol of atoms K)
R2SCAN	0.683826 ± 0.0358 eV/atom 65.9792 ± 3.45 kJ/mol of atoms	Inherited from matched uMLIP estimate 18.7531 ± 1.11 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:
   5.7720566400000006        8.1629262999999987        9.9974942400000000     
   11.544113400000001       -8.1629263600000002       -3.0600000004987749E-006
   5.7720567600000008        8.1629263600000002       -9.9975064800000020     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.139    14.139    14.139    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.8874771814572115E-002   5.7749490389618602E-002   2.8874718787284887E-002
   4.0835047688497009E-002  -4.0835028940532210E-002   4.0835010192567800E-002
   5.0012501620708895E-002   2.2404785649519485E-010  -5.0012501029053878E-002
In SUPER-cell, number of atoms:  108  108 total:  216
POSCAR_STRCT atoms = 216
Accepted radius = 14 with 216 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/c39df6b8-0d5e-45ed-bac8-f91ee1c89729/ZrC/Dir_lammps
['Zr', 'C']
elements: ['Zr', 'C']
counts: [108, 108]
solid atom IDs: 1:216
liquid atom IDs: 217:432
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 = -3471.160982
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=1.0
Pressure = 16064.89601
Pressure trial 2: scale=1.01
Pressure = -36640.9146
Pressure trial 3: scale=1.0050000000000001
Pressure = -11781.5793
Pressure trial 4: scale=1.0000000000000002
Pressure = 16065.13091
Pressure trial 5: scale=1.0025000000000002
Pressure = 1932.558411
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0025000000000002
Pressure = 61312.4311
Pressure trial 2: scale=1.0125000000000002
Pressure = 6039.454717
Pressure trial 3: scale=1.0225000000000002
Pressure = -35118.5504
Pressure trial 4: scale=1.0175000000000003
Pressure = -22729.7163
Pressure trial 5: scale=1.0125000000000004
Pressure = 11474.73082
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0125000000000004
Pressure = 70310.6703
Pressure trial 2: scale=1.0225000000000004
Pressure = 34197.6953
Pressure trial 3: scale=1.0325000000000004
Pressure = -7613.88705
Pressure trial 4: scale=1.0275000000000005
Pressure = 13344.28939
Pressure trial 5: scale=1.0300000000000005
Pressure = -4794.242869
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500, 500, 1
Adaptive temp step = 100
500
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 = 6615.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.0520087462264
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
Start running job (temp, id) 2800 1000 ...
Pressure trial 1: scale=1.0300000000000005
Pressure = 39538.8524
Pressure trial 2: scale=1.0400000000000005
Pressure = 8689.58192
Pressure trial 3: scale=1.0500000000000005
Pressure = -11893.4741
Pressure trial 4: scale=1.0450000000000006
Pressure = -9527.84164
Pressure trial 5: scale=1.0400000000000007
Pressure = 6757.64952
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
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 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9743.15 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9720.4891579750511
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Pressure trial 1: scale=1.0400000000000007
Pressure = 33771.0124
Pressure trial 2: scale=1.0500000000000007
Pressure = 2669.78703
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
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
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14317.77 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14278.671311034084
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Pressure trial 1: scale=1.0400000000000007
Pressure = 24566.6205
Pressure trial 2: scale=1.0500000000000007
Pressure = -289.43181
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, '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 |        1 |        0 |        1
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13755.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13785.814337403737
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Pressure trial 1: scale=1.0500000000000007
Pressure = -3382.81119
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3200 1200 ...
Pressure trial 1: scale=1.0500000000000007
Pressure = -2656.11438
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
Start running job (temp, id) 3200 1300 ...
Pressure trial 1: scale=1.0500000000000007
Pressure = -3562.717517
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Pressure trial 1: scale=1.0500000000000007
Pressure = 4616.27176
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3600 1200 ...
Pressure trial 1: scale=1.0500000000000007
Pressure = 6429.36264
Pressure trial 2: scale=1.0600000000000007
Pressure = -14204.833143
Pressure trial 3: scale=1.0550000000000008
Pressure = -1948.80973
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Start running job (temp, id) 3600 1300 ...
Pressure trial 1: scale=1.0550000000000008
Pressure = -2310.81399
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, '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 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.12 K
Uncertainty = 107.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.5738687651833 107.71855104377443
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3398.5738687651833        107.71855104377443     
 possibilities:
 current fit
           0   3398.5738687651833        107.71855104377443     
 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  -9.551398         0.129651          1005.349381  13.508512            193.364952     0.00000014    up          0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   6.95210226e-09    Both original halves agree  11100         RESOLVED   
1500/1  -9.411884         0.194518          1508.351560  13.894235            336.764761     -0.00000199   down        6.09103484e-08      P1 (1)       solid   solid       solid        1.47139636e-08   1.00429053e-07    Both original halves agree  11100         RESOLVED   
2000/1  -9.249069         0.261029          2024.093540  14.247148            14285.741805   -0.00001334   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -9.035254         0.369640          2866.292695  14.913667            -8297.811711   -0.00001853   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   4.26131525e-08    Both original halves agree  11100         RESOLVED   
3200/1  -9.022944         0.418240          3243.152160  15.069461            -13302.059670  -0.00001339   down        1.27409380e-06      P1 (1)       solid   solid       solid        1.37462861e-08   2.53444131e-06    Both original halves agree  21100         RESOLVED   
3200/2  -9.101329         0.416393          3228.828775  14.760021            -3513.980212   -0.00001841   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21200         RESOLVED   
3200/3  -9.011166         0.412232          3196.561615  15.071384            -12048.792575  -0.00001310   down        0.00000000e+00      P1 (1)       solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21300         RESOLVED   
3200/4  -9.120459         0.417203          3235.112065  14.736088            -9712.066570   -0.00001142   down        4.87291085e-07      P1 (1)       solid   solid       solid        2.58013268e-08   9.48780842e-07    Both original halves agree  31400         RESOLVED   
3600/1  -8.447683         0.457353          3546.442965  16.581037            2425.517338    0.00001055    up          3.71730908e-05      P1 (1)       liquid  liquid      liquid       1.64459955e-05   5.79001861e-05    Both original halves agree  31100         RESOLVED   
3600/2  -8.449035         0.463004          3590.265430  16.508433            8847.670403    0.00001658    up          5.63795993e-05      P1 (1)       liquid  liquid      liquid       4.47401674e-05   6.80190313e-05    Both original halves agree  21200         RESOLVED   
3600/3  -8.503554         0.457123          3544.662425  16.408467            1558.669479    0.00001377    up          4.16491043e-05      P1 (1)       liquid  liquid      liquid       1.85258912e-05   6.47723175e-05    Both original halves agree  21300         RESOLVED   
3600/4  -8.371317         0.458614          3556.220415  17.054139            -4396.828290   0.00000805    up          8.06587175e-05      P1 (1)       liquid  liquid      liquid       7.78941573e-05   8.34232777e-05    Both original halves agree  51400         RESOLVED   
500/1   -9.617274         0.064251          498.219866   13.340741            1786.246582    0.00000013    up          5.90904004e-10      Fm-3m (225)  solid   solid       solid        2.79723618e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, '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 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.83 K
Uncertainty = 108.09 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/c39df6b8-0d5e-45ed-bac8-f91ee1c89729/ZrC/Dir_lammps/cost_table.out
Collected 46 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 46
Total wall time                 = 3:05:43
Total seconds                  = 11143
Total GPU hours                = 3.10
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3398.8312681109733
STD_LMP = 108.09353486445426
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.07874369
  PBE_energy_eV_per_atom = -9.15122867
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.19470104e-02 eV/atom
  SEM_PBE_solid = 2.21405706e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.41813947
  PBE_energy_eV_per_atom = -8.53367463
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.47801244e-02 eV/atom
  SEM_PBE_liquid = 2.34045694e-02 eV/atom
DH_LMP_raw_PBE = 0.66060422 eV/atom
DH_LMP_PBE = 0.66060422 eV/atom
DH_PBE = 0.61755403 eV/atom
STD_DH_LMP_PBE = 3.31017497e-02 eV/atom
STD_DH_PBE = 3.22176774e-02 eV/atom
COV_DH_PBE_LMP = 1.06505618e-03 (eV/atom)^2
DH_raw_PBE = 0.61755403 eV/atom
MT_PBE = 3177.33655865 K
STD_PBE = 101.60422815 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3398.8312681109733
STD_LMP = 108.09353486445426
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.07874369
  R2SCAN_energy_eV_per_atom = -16.74844464
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.19470104e-02 eV/atom
  SEM_R2SCAN_solid = 2.48540812e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.41813947
  R2SCAN_energy_eV_per_atom = -16.06461861
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.47801244e-02 eV/atom
  SEM_R2SCAN_liquid = 2.57413845e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.66060422 eV/atom
DH_LMP_R2SCAN = 0.66060422 eV/atom
DH_R2SCAN = 0.68382604 eV/atom
STD_DH_LMP_R2SCAN = 3.31017497e-02 eV/atom
STD_DH_R2SCAN = 3.57818981e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.18211441e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.68382604 eV/atom
MT_R2SCAN = 3518.30827765 K
STD_R2SCAN = 112.73254734 K
=== DFT corrections end ===

Submitted POSCAR

Zr1 C1
1.0
   2.8860283400000002   -0.0000000100000000    1.6662485300000001
   0.9620094400000000    2.7209754400000001    1.6662485300000001
  -0.0000000200000000   -0.0000000100000000    3.3325001200000002
Zr C
1 1
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.

Job c39df6b8-0d5e-45ed-bac8-f91ee1c89729

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files