SLUSCHI Job 2d285adc-8c0e-4be6-8243-cb882506fcb0

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.737758 ± 0.0641 eV/atom 71.1828 ± 6.19 kJ/mol of atoms	0.000194289 ± 1.77e-05 eV/(atom K) 18.746 ± 1.71 J/(mol of atoms K)
PBE	0.704691 ± 0.0647 eV/atom 67.9924 ± 6.24 kJ/mol of atoms	Inherited from matched uMLIP estimate 18.746 ± 1.71 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.737758 ± 0.0641 eV/atom 71.1828 ± 6.19 kJ/mol of atoms	0.000194289 ± 1.77e-05 eV/(atom K) 18.746 ± 1.71 J/(mol of atoms K)
R2SCAN	0.75173 ± 0.0694 eV/atom 72.5309 ± 6.69 kJ/mol of atoms	Inherited from matched uMLIP estimate 18.746 ± 1.71 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]
12.8378 ± 0.181	14.4563 ± 0.163	1.61848 ± 0.244

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:
   5.4719106000000002        7.7384478599999991        6.3184161599999999     
   2.7359553000000001       -7.7384478599999991        7.8980202000000004     
   10.031836100000000       -2.5794826199999998       -4.7388121200000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.391    11.391    11.391    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.8765474735865051E-002   1.3844812405666091E-002   7.4761986990596871E-002
   6.2654487517408292E-002  -6.0696534782489278E-002  -1.7621574614271086E-002
   4.7959851861087761E-002   6.2347807419414099E-002  -4.3163866674978991E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/2d285adc-8c0e-4be6-8243-cb882506fcb0/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', '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 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 = -13751.67282
Pressure trial 2: scale=0.995
Pressure = 24197.5958
Pressure trial 3: scale=0.9974999999999999
Pressure = 4968.23957
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=0.9974999999999999
Pressure = 31689.1564
Pressure trial 2: scale=1.0074999999999998
Pressure = -46556.9848
Pressure trial 3: scale=1.0025
Pressure = -8346.02943
Pressure trial 4: scale=0.9974999999999999
Pressure = 31691.1366
Pressure trial 5: scale=0.9999999999999999
Pressure = 12067.07239
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=0.9999999999999999
Pressure = 45547.6691
Pressure trial 2: scale=1.0099999999999998
Pressure = -20637.10505
Pressure trial 3: scale=1.005
Pressure = 6031.27893
Pressure trial 4: scale=1.0074999999999998
Pressure = -11057.6452
Pressure trial 5: scale=1.0062499999999999
Pressure = -652.88632
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=1.0062499999999999
Pressure = 113677.7001
Pressure trial 2: scale=1.0162499999999999
Pressure = 53575.5619
Pressure trial 3: scale=1.0262499999999999
Pressure = -13321.83739
Pressure trial 4: scale=1.02125
Pressure = 3671.23725
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 6630.9573062146364
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=1.02125
Pressure = 85360.1376
Pressure trial 2: scale=1.03125
Pressure = 40638.2424
Pressure trial 3: scale=1.04125
Pressure = -12780.829088
Pressure trial 4: scale=1.0362500000000001
Pressure = -755.872362
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9729.7089788351732
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0362500000000001
Pressure = 55443.6052
Pressure trial 2: scale=1.0462500000000001
Pressure = -12236.34166
Pressure trial 3: scale=1.0412500000000002
Pressure = 24348.0156
Pressure trial 4: scale=1.0437500000000002
Pressure = 12189.09721
Pressure trial 5: scale=1.0462500000000001
Pressure = -2453.09974
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 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': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12767.404525918062
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0462500000000001
Pressure = 44969.9237
Pressure trial 2: scale=1.0562500000000001
Pressure = -2841.752313
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, '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: 3690.3093469999999 17755.348521805729
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0562500000000001
Pressure = -12200.731003
Pressure trial 2: scale=1.0512500000000002
Pressure = 12587.48427
Pressure trial 3: scale=1.0537500000000002
Pressure = 169.88185
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17701.810052440684
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0462500000000001
Pressure = 11992.21261
Pressure trial 2: scale=1.0562500000000001
Pressure = -32821.4853
Pressure trial 3: scale=1.0512500000000002
Pressure = -12883.05836
Pressure trial 4: scale=1.0462500000000003
Pressure = 1325.53334
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0462500000000003
Pressure = -441.64351
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0462500000000003
Pressure = 15406.29765
Pressure trial 2: scale=1.0562500000000004
Pressure = -22550.03141
Pressure trial 3: scale=1.0512500000000005
Pressure = -11613.57733
Pressure trial 4: scale=1.0462500000000006
Pressure = -519.96592
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0537500000000002
Pressure = 2770.243706
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0537500000000002
Pressure = -5851.634472
Pressure trial 2: scale=1.0487500000000003
Pressure = 10313.28746
Pressure trial 3: scale=1.0512500000000002
Pressure = 14764.1566
Pressure trial 4: scale=1.0537500000000002
Pressure = -1186.99006
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0537500000000002
Pressure = 4609.1779
Production: at most 8 blocks of 10000 steps, including the first
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.2234656876094 105.58323539533049
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.2234656876094        105.58323539533049     
 possibilities:
 current fit
           0   3797.2234656876094        105.58323539533049     
 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  -10.986005        0.126731          984.165163   11.516235            -627.740684    0.00000027    up          9.63278884e-09      Cm (8)   solid   solid       solid        1.62290766e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -10.917262        0.191271          1485.361350  11.661968            -3065.388185   0.00000152    up          1.39375818e-09      P-1 (2)  solid   solid       solid        0.00000000e+00   2.84023071e-08    Both original halves agree  11100         RESOLVED   
2000/1  -10.819365        0.258453          2007.082385  11.698957            35313.415700   -0.00000681   down        1.18060939e-07      P1 (1)   solid   solid       solid        1.63802003e-08   1.94459327e-07    Both original halves agree  11100         RESOLVED   
2800/1  -10.693547        0.363152          2820.149350  11.945556            32442.957416   -0.00003609   down        7.61113181e-08      P1 (1)   solid   solid       solid        1.62893616e-07   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3600/1  -10.583646        0.461742          3585.770320  12.217672            28475.581300   -0.00002761   down        0.00000000e+00      P1 (1)   solid   solid       solid        0.00000000e+00   3.07905207e-09    Both original halves agree  21100         RESOLVED   
3600/2  -10.304545        0.474015          3681.085190  13.045671            -19814.385905  -0.00002144   down        1.01651205e-06      P1 (1)   solid   solid       solid        1.49024576e-07   1.88399952e-06    Both original halves agree  11200         RESOLVED   
3600/3  -10.308199        0.471561          3662.028940  13.127787            -35871.053550  -0.00002631   down        0.00000000e+00      P1 (1)   solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
3600/4  -10.354286        0.471947          3665.022660  12.974963            -28199.012105  -0.00003119   down        1.56758382e-07      P1 (1)   solid   solid       solid        7.98860279e-08   2.33630736e-07    Both original halves agree  11400         RESOLVED   
4000/1  -9.652043         0.509158          3953.995195  14.544880            -4298.939994   0.00002894    up          5.79613308e-05      P1 (1)   liquid  liquid      liquid       5.32231248e-05   6.26995367e-05    Both original halves agree  21100         RESOLVED   
4000/2  -9.702554         0.517433          4018.254810  14.185980            11771.677553   0.00002135    up          7.10450910e-05      P1 (1)   liquid  liquid      liquid       5.37928570e-05   8.82973251e-05    Both original halves agree  21200         RESOLVED   
4000/3  -9.667766         0.516443          4010.564765  14.519232            -5312.823436   0.00001699    up          8.13835372e-05      P1 (1)   liquid  liquid      liquid       6.73501157e-05   9.54169588e-05    Both original halves agree  31300         RESOLVED   
4000/4  -9.657270         0.508606          3949.705695  14.567297            -2205.630033   0.00002388    up          9.28776360e-05      P1 (1)   liquid  liquid      liquid       8.96080268e-05   9.61472452e-05    Both original halves agree  21400         RESOLVED   
4400/1  -9.613267         0.566303          4397.771645  14.450566            14206.777345   0.00004290    up          8.70285569e-05      P1 (1)   liquid  liquid      liquid       8.01604974e-05   9.38966165e-05    Both original halves agree  11100         RESOLVED   
500/1   -11.054001        0.064535          501.165538   11.379655            1185.651089    -0.00000008   down        2.72074838e-09      P1 (1)   solid   solid       solid        5.65840385e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/2d285adc-8c0e-4be6-8243-cb882506fcb0/TaC/Dir_lammps/cost_table.out
Collected 60 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 60
Total wall time                 = 2:26:44
Total seconds                  = 8804
Total GPU hours                = 2.45
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.2234656876094
STD_LMP = 105.58323539533049
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.40151297
  PBE_energy_eV_per_atom = -10.45850766
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 6.22880481e-02 eV/atom
  SEM_PBE_solid = 6.26750374e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.66375502
  PBE_energy_eV_per_atom = -9.75381650
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.51862714e-02 eV/atom
  SEM_PBE_liquid = 1.59570498e-02 eV/atom
DH_LMP_raw_PBE = 0.73775795 eV/atom
DH_LMP_PBE = 0.73775795 eV/atom
DH_PBE = 0.70469116 eV/atom
STD_DH_LMP_PBE = 6.41125867e-02 eV/atom
STD_DH_PBE = 6.46744753e-02 eV/atom
COV_DH_PBE_LMP = 4.14035405e-03 (eV/atom)^2
DH_raw_PBE = 0.70469116 eV/atom
MT_PBE = 3627.02942487 K
STD_PBE = 103.88439830 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.2234656876094
STD_LMP = 105.58323539533049
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.40151297
  R2SCAN_energy_eV_per_atom = -29.26289664
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 6.22880481e-02 eV/atom
  SEM_R2SCAN_solid = 6.71147847e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.66375502
  R2SCAN_energy_eV_per_atom = -28.51116673
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.51862714e-02 eV/atom
  SEM_R2SCAN_liquid = 1.74954284e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.73775795 eV/atom
DH_LMP_R2SCAN = 0.73775795 eV/atom
DH_R2SCAN = 0.75172991 eV/atom
STD_DH_LMP_R2SCAN = 6.41125867e-02 eV/atom
STD_DH_R2SCAN = 6.93576552e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.43901974e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.75172991 eV/atom
MT_R2SCAN = 3869.13678210 K
STD_R2SCAN = 111.44078996 K
=== DFT corrections end ===

Submitted POSCAR

Ta1 C1
1.0
   2.7359553000000001   -0.0000000000000000    1.5796040400000000
   0.9119851000000000    2.5794826199999998    1.5796040400000000
   0.0000000000000000    0.0000000000000000    3.1592080800000000
Ta C
1 1
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Ta
   0.5000000000000000    0.5000000000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.

Job 2d285adc-8c0e-4be6-8243-cb882506fcb0

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files