SLUSCHI Job 53cc8a1b-8065-4743-ac56-0bb5509013cc

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.309574 ± 0.0133 eV/atom 29.8694 ± 1.28 kJ/mol of atoms	0.000119128 ± 7.15e-06 eV/(atom K) 11.4941 ± 0.69 J/(mol of atoms K)
PBE	0.286739 ± 0.0142 eV/atom 27.6661 ± 1.37 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.4941 ± 0.69 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.309574 ± 0.0133 eV/atom 29.8694 ± 1.28 kJ/mol of atoms	0.000119128 ± 7.15e-06 eV/(atom K) 11.4941 ± 0.69 J/(mol of atoms K)
R2SCAN	0.319924 ± 0.0161 eV/atom 30.868 ± 1.56 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.4941 ± 0.69 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:
  -6.5687819200000002       -9.2896567200000000        7.5849700000000002     
  -3.2843878400000004        9.2896567499999989        9.4812186199999999     
  -12.042762420000001        3.0965522099999996       -5.6887336200000007     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.674    13.674    13.674    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.2292343067988581E-002  -1.1532991470802702E-002  -6.2278055283185689E-002
  -5.2192294462120883E-002   5.0561274896447135E-002   1.4679104147045654E-002
   3.9951396210967112E-002   5.1936814681748829E-002  -3.5956256263870279E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 14 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/53cc8a1b-8065-4743-ac56-0bb5509013cc/ThC/Dir_lammps
['Th', 'C']
elements: ['Th', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -132.66676
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1000
Start running job (temp, id) 1000 1000 ...
Pressure trial 1: scale=1.0
Pressure = 15859.5519
Pressure trial 2: scale=1.01
Pressure = -11527.45301
Pressure trial 3: scale=1.0050000000000001
Pressure = 374.099572
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
1500
Start running job (temp, id) 1500 1000 ...
Pressure trial 1: scale=1.0050000000000001
Pressure = 25830.5434
Pressure trial 2: scale=1.0150000000000001
Pressure = 3477.962635
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2000
Start running job (temp, id) 2000 1000 ...
Pressure trial 1: scale=1.0150000000000001
Pressure = 26550.03896
Pressure trial 2: scale=1.0250000000000001
Pressure = 3005.658945
Production: extend in 10000-step blocks until resolved
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 = 6625.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.0112167306570
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=1.0250000000000001
Pressure = 17826.85183
Pressure trial 2: scale=1.0350000000000001
Pressure = 1139.72437
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
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 = 10821.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10797.281460090504
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
Start running job (temp, id) 2400 1000 ...
Pressure trial 1: scale=1.0250000000000001
Pressure = 16080.9267
Pressure trial 2: scale=1.0350000000000001
Pressure = -5300.121189
Pressure trial 3: scale=1.0300000000000002
Pressure = -237.09429
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10435.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10431.853317822155
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Pressure trial 1: scale=1.0300000000000002
Pressure = 6413.17137
Pressure trial 2: scale=1.0400000000000003
Pressure = -16185.795864
Pressure trial 3: scale=1.0350000000000004
Pressure = -4777.07454
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 2400 1200 ...
Pressure trial 1: scale=1.0350000000000004
Pressure = -5058.65836
Pressure trial 2: scale=1.0300000000000005
Pressure = 2910.08363
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
Start running job (temp, id) 2400 1300 ...
Pressure trial 1: scale=1.0300000000000005
Pressure = 3090.50135
Production: extend in 10000-step blocks until resolved
Completed! Phase: solid
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Pressure trial 1: scale=1.0350000000000001
Pressure = 4977.53544
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 2800 1200 ...
Pressure trial 1: scale=1.0350000000000001
Pressure = 4180.556925
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
Start running job (temp, id) 2800 1300 ...
Pressure trial 1: scale=1.0350000000000001
Pressure = 2593.18599
Production: extend in 10000-step blocks until resolved
Completed! Phase: liquid
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 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.80 K
Uncertainty = 109.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.7904985109385 109.08197213744626
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.7904985109385        109.08197213744626     
 possibilities:
 current fit
           0   2598.7904985109385        109.08197213744626     
 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              
1000/1  -8.464929         0.128876          1000.820658  19.833131            -165.073181   0.00000022    up          6.45162287e-09      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
1500/1  -8.358977         0.193653          1503.857485  20.479477            3679.381911   -0.00000277   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
2000/1  -8.258046         0.259877          2018.142015  21.011006            -3682.494519  -0.00001329   down        1.16628658e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.36914300e-06    Both original halves agree
2400/1  -8.165938         0.308319          2394.329910  21.313658            1318.238344   -0.00000260   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
2400/2  -8.177520         0.311233          2416.957050  21.334136            -5621.846178  -0.00001695   down        9.88730381e-07      P1 (1)  solid   solid       solid        1.68955485e-08   1.96056521e-06    Both original halves agree
2400/3  -8.145963         0.308043          2392.185625  21.407937            -3862.300517  -0.00000537   down        6.18865176e-07      P1 (1)  solid   solid       solid        2.97636481e-07   9.40093872e-07    Both original halves agree
2400/4  -8.132731         0.311828          2421.577670  21.499442            -314.207387   -0.00000589   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
2800/1  -7.854304         0.363785          2825.065615  23.234859            -6265.728035  0.00000706    up          4.41765404e-05      P1 (1)  liquid  liquid      liquid       4.32845334e-05   4.50685475e-05    Both original halves agree
2800/2  -7.896176         0.355288          2759.079915  22.476979            6826.867837   0.00000841    up          1.93021751e-05      P1 (1)  liquid  liquid      liquid       1.14048859e-05   2.59577349e-05    Both original halves agree
2800/3  -7.857961         0.361195          2804.949210  23.145565            234.902457    0.00000955    up          3.34411591e-05      P1 (1)  liquid  liquid      liquid       3.57793913e-05   3.11029269e-05    Both original halves agree
2800/4  -7.838472         0.361657          2808.537685  23.524151            -1116.005512  0.00000583    up          5.14279740e-05      P1 (1)  liquid  liquid      liquid       5.08441440e-05   5.20118041e-05    Both original halves agree
500/1   -8.531847         0.064127          497.998082   19.477458            96.608263     -0.00000006   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree
======================================================================================================================================================
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 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.68 K
Uncertainty = 109.09 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/53cc8a1b-8065-4743-ac56-0bb5509013cc/ThC/Dir_lammps/cost_table.out
Collected 34 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 34
Total wall time                 = 1:54:08
Total seconds                  = 6848
Total GPU hours                = 1.90
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2598.680474932394
STD_LMP = 109.08791655362035
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.17351449
  PBE_energy_eV_per_atom = -8.22052239
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.18066032e-02 eV/atom
  SEM_PBE_solid = 1.19104022e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.86394015
  PBE_energy_eV_per_atom = -7.93378372
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 6.10931381e-03 eV/atom
  SEM_PBE_liquid = 7.79066034e-03 eV/atom
DH_LMP_raw_PBE = 0.30957434 eV/atom
DH_LMP_PBE = 0.30957434 eV/atom
DH_PBE = 0.28673867 eV/atom
STD_DH_LMP_PBE = 1.32935922e-02 eV/atom
STD_DH_PBE = 1.42320789e-02 eV/atom
COV_DH_PBE_LMP = 1.87046803e-04 (eV/atom)^2
DH_raw_PBE = 0.28673867 eV/atom
MT_PBE = 2406.98949335 K
STD_PBE = 103.67877805 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.680474932394
STD_LMP = 109.08791655362035
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.17351449
  R2SCAN_energy_eV_per_atom = -41.69456137
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.18066032e-02 eV/atom
  SEM_R2SCAN_solid = 1.40372366e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.86394015
  R2SCAN_energy_eV_per_atom = -41.37463732
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 6.10931381e-03 eV/atom
  SEM_R2SCAN_liquid = 7.94617863e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.30957434 eV/atom
DH_LMP_R2SCAN = 0.30957434 eV/atom
DH_R2SCAN = 0.31992405 eV/atom
STD_DH_LMP_R2SCAN = 1.32935922e-02 eV/atom
STD_DH_R2SCAN = 1.61302749e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.12956181e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.31992405 eV/atom
MT_R2SCAN = 2685.55974796 K
STD_R2SCAN = 115.44254460 K
=== DFT corrections end ===

Submitted POSCAR

Th1 C1
1.0
   3.2843899400000001    0.0000000100000000    1.8962445400000001
   1.0947973400000000    3.0965522499999998    1.8962445400000001
   0.0000000100000000    0.0000000100000000    3.7924870400000001
Th C
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Th
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 C

Returned Output Files

No output files have been received yet.

Job 53cc8a1b-8065-4743-ac56-0bb5509013cc

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files