SLUSCHI Job d6985378-1b2c-4df4-838a-d827a87c1c34

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.699964 ± 0.0213 eV/atom 67.5363 ± 2.06 kJ/mol of atoms	0.000233513 ± 1.09e-05 eV/(atom K) 22.5306 ± 1.06 J/(mol of atoms K)
PBE	0.668436 ± 0.0191 eV/atom 64.4943 ± 1.84 kJ/mol of atoms	Inherited from matched uMLIP estimate 22.5306 ± 1.06 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.699964 ± 0.0213 eV/atom 67.5363 ± 2.06 kJ/mol of atoms	0.000233513 ± 1.09e-05 eV/(atom K) 22.5306 ± 1.06 J/(mol of atoms K)
R2SCAN	0.700593 ± 0.0199 eV/atom 67.5969 ± 1.92 kJ/mol of atoms	Inherited from matched uMLIP estimate 22.5306 ± 1.06 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]
11.1585 ± 0.0797	13.5248 ± 0.359	2.36635 ± 0.369

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:
   0.0000000000000000        0.0000000000000000       -10.606192020000000     
   7.8635246599999995        8.1720159300000006        0.0000000000000000     
   7.8635276899999997       -8.1720159300000006        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.606    11.341    11.341    92.204    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000        6.3584706005000352E-002   6.3584706005000352E-002
   0.0000000000000000        6.1184425068886217E-002  -6.1184401493105049E-002
  -9.4284546057087124E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   45   90 total:  135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/d6985378-1b2c-4df4-838a-d827a87c1c34/ScB2/Dir_lammps
['Sc', 'B']
elements: ['Sc', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = 1182.28906
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=1.0
Pressure = 24346.0613
Pressure trial 2: scale=1.01
Pressure = -25109.6951
Pressure trial 3: scale=1.0050000000000001
Pressure = -1129.251023
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=1.0050000000000001
Pressure = 35084.5275
Pressure trial 2: scale=1.0150000000000001
Pressure = -10711.314767
Pressure trial 3: scale=1.0100000000000002
Pressure = 14598.38251
Pressure trial 4: scale=1.0125000000000002
Pressure = 2038.631455
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=1.0125000000000002
Pressure = 100937.3911
Pressure trial 2: scale=1.0225000000000002
Pressure = 66462.3773
Pressure trial 3: scale=1.0325000000000002
Pressure = 25946.2567
Pressure trial 4: scale=1.0425000000000002
Pressure = 3340.10709
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 6618.2029285482258
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=1.0425000000000002
Pressure = 35854.1293
Pressure trial 2: scale=1.0525000000000002
Pressure = -1148.802417
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 9712.5468625165868
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=1.0525000000000002
Pressure = 31848.9725
Pressure trial 2: scale=1.0625000000000002
Pressure = 14011.8182
Pressure trial 3: scale=1.0725000000000002
Pressure = 1198.63705
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, '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: 2891.4451080000003 14287.594410787826
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0525000000000002
Pressure = 24587.9272
Pressure trial 2: scale=1.0625000000000002
Pressure = -1360.37949
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14384.886147480140
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0525000000000002
Pressure = 3347.368145
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0525000000000002
Pressure = -2575.79285
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0525000000000002
Pressure = 4090.11578
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0625000000000002
Pressure = -3062.114027
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0625000000000002
Pressure = 38.842823
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0625000000000002
Pressure = 2736.81543
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2997.5334945400477 106.57230886572778
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.5334945400477        106.57230886572778     
 possibilities:
 current fit
           0   2997.5334945400477        106.57230886572778     
 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  maise_half  maise_quarter  maise_eighth
1000/1  -7.275594         0.128292          996.197697   10.372844            -361.552955    0.00000026    up          0.00000000e+00      P6/mmm (191)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999934    0.999705       0.999192    
1500/1  -7.208731         0.194539          1510.617405  10.484386            6030.116010    -0.00000121   down        0.00000000e+00      P6/mmm (191)  solid   solid       solid        0.00000000e+00   1.98076179e-09    Both original halves agree  11100         RESOLVED     0.999838    0.999675       0.998826    
2000/1  -7.057427         0.257148          1996.777315  10.832182            -1706.003621   -0.00001413   down        1.26678303e-07      P1 (1)        solid   solid       solid        0.00000000e+00   2.58912983e-07    Both original halves agree  21100         RESOLVED     0.996038    0.996442       0.995373    
2800/1  -6.933320         0.362242          2812.845865  10.980478            21029.932500   -0.00000893   down        0.00000000e+00      P1 (1)        solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  41100         RESOLVED     0.935180    0.989961       0.995118    
2800/2  -6.959640         0.365449          2837.747640  11.046500            10463.558640   -0.00002310   down        0.00000000e+00      P1 (1)        solid   solid       solid        3.53004295e-09   0.00000000e+00    Both original halves agree  21200         RESOLVED     0.958251    0.995747       0.996345    
2800/3  -6.983212         0.360363          2798.253505  10.969904            12516.781895   -0.00001207   down        0.00000000e+00      P1 (1)        solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  41300         RESOLVED     0.950270    0.998518       0.998672    
2800/4  -6.888063         0.362317          2813.426525  11.329396            -10084.475438  -0.00000984   down        7.83948769e-09      P1 (1)        solid   solid       solid        0.00000000e+00   1.68022444e-08    Both original halves agree  41400         RESOLVED     0.888891    0.938709       0.983667    
3200/1  -6.261649         0.409735          3181.630860  13.710642            -2844.469140   0.00001660    up          9.96328134e-05      P1 (1)        liquid  liquid      liquid       8.88724429e-05   1.10393184e-04    Both original halves agree  21100         RESOLVED     0.644828    0.631845       0.655039    
3200/2  -6.254346         0.408068          3168.689435  13.734046            -2278.015715   0.00001713    up          1.16736917e-04      P1 (1)        liquid  liquid      liquid       9.97000834e-05   1.33773750e-04    Both original halves agree  21200         RESOLVED     0.631222    0.635647       0.646648    
3200/3  -6.300038         0.407851          3166.998445  12.919890            24541.739620   0.00003311    up          9.95769850e-05      P1 (1)        liquid  liquid      liquid       8.90126314e-05   1.10141339e-04    Both original halves agree  11300         RESOLVED     0.650596    0.647851       0.665604    
3200/4  -6.256458         0.412327          3201.760690  13.687848            -4868.951305   0.00001788    up          1.06588234e-04      P1 (1)        liquid  liquid      liquid       7.16660709e-05   1.41510398e-04    Both original halves agree  21400         RESOLVED     0.642125    0.632448       0.638899    
3600/1  -6.201976         0.459400          3567.286015  13.489975            16116.574108   0.00001249    up          1.15285815e-04      P1 (1)        liquid  liquid      liquid       7.52017097e-05   1.55369920e-04    Both original halves agree  11100         RESOLVED     0.640313    0.643879       0.648176    
500/1   -7.344500         0.064658          502.075680   10.220586            -988.498537    -0.00000019   down        0.00000000e+00      P6/mmm (191)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     0.999944    0.999961       0.999842    
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/d6985378-1b2c-4df4-838a-d827a87c1c34/ScB2/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 38
Total wall time                 = 2:43:23
Total seconds                  = 9803
Total GPU hours                = 2.72
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2997.5334945400477
STD_LMP = 106.57230886572778
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -6.95298630
  PBE_energy_eV_per_atom = -6.95512901
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.68411624e-02 eV/atom
  SEM_PBE_solid = 1.67108030e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.25302204
  PBE_energy_eV_per_atom = -6.28669284
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.31143468e-02 eV/atom
  SEM_PBE_liquid = 9.24872721e-03 eV/atom
DH_LMP_raw_PBE = 0.69996426 eV/atom
DH_LMP_PBE = 0.69996426 eV/atom
DH_PBE = 0.66843617 eV/atom
STD_DH_LMP_PBE = 2.13450425e-02 eV/atom
STD_DH_PBE = 1.90994736e-02 eV/atom
COV_DH_PBE_LMP = 4.01435557e-04 (eV/atom)^2
DH_raw_PBE = 0.66843617 eV/atom
MT_PBE = 2862.51732423 K
STD_PBE = 102.98773492 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2997.5334945400477
STD_LMP = 106.57230886572778
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.95298630
  R2SCAN_energy_eV_per_atom = -9.13383388
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.68411624e-02 eV/atom
  SEM_R2SCAN_solid = 1.75727967e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.25302204
  R2SCAN_energy_eV_per_atom = -8.43324093
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.31143468e-02 eV/atom
  SEM_R2SCAN_liquid = 9.36147266e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.69996426 eV/atom
DH_LMP_R2SCAN = 0.69996426 eV/atom
DH_R2SCAN = 0.70059296 eV/atom
STD_DH_LMP_R2SCAN = 2.13450425e-02 eV/atom
STD_DH_R2SCAN = 1.99108100e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.15625301e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.70059296 eV/atom
MT_R2SCAN = 3000.22583384 K
STD_R2SCAN = 108.44747784 K
=== DFT corrections end ===

Submitted POSCAR

Sc1 B2
1.0
   3.1454104699999998   -0.0000000000000000   -0.0000000000000000
  -1.5727057400000000    2.7240053099999999   -0.0000000000000000
  -0.0000000000000000   -0.0000000000000000    3.5353973399999998
Sc B
1 2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Sc
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.

Job d6985378-1b2c-4df4-838a-d827a87c1c34

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files