SLUSCHI Job f1000b06-bac8-42f2-8382-886169f08301

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.173461 ± 0.00956 eV/atom 16.7364 ± 0.922 kJ/mol of atoms	0.000125965 ± 8.11e-06 eV/(atom K) 12.1538 ± 0.782 J/(mol of atoms K)
PBE	0.16217 ± 0.00841 eV/atom 15.6471 ± 0.811 kJ/mol of atoms	Inherited from matched uMLIP estimate 12.1538 ± 0.782 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.173461 ± 0.00956 eV/atom 16.7364 ± 0.922 kJ/mol of atoms	0.000125965 ± 8.11e-06 eV/(atom K) 12.1538 ± 0.782 J/(mol of atoms K)
R2SCAN	0.182926 ± 0.00951 eV/atom 17.6496 ± 0.918 kJ/mol of atoms	Inherited from matched uMLIP estimate 12.1538 ± 0.782 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)	13.0916 J/(mol of atoms K) 0.000135684 eV/(atom K)	31.7203 J/(mol of atoms K) 0.000328758 eV/(atom K)
uMLIP (R2SCAN sample set)	13.0916 J/(mol of atoms K) 0.000135684 eV/(atom K)	31.7203 J/(mol of atoms K) 0.000328758 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]
12.652 ± 0.0526	13.5038 ± 0.0931	0.851843 ± 0.0814

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:
   4.3814397400000002        0.0000000000000000       -10.118499790000001     
   9.4931187700000006       -4.1308621199999997        3.7944374399999998     
  -3.6512014500000003       -10.327155299999999       -1.2648124999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.026    11.026    11.026    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
   3.3162420292430300E-002   7.8029223686747626E-002  -3.1211689474699052E-002
  -1.3793796736934860E-003  -3.1725625182295970E-002  -8.4141836881366117E-002
  -8.4469127992753884E-002   3.3787651197101552E-002  -1.3515060478840622E-002
In SUPER-cell, number of atoms:  117 total:  117
POSCAR_STRCT atoms = 117
Accepted radius = 11 with 117 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/f1000b06-bac8-42f2-8382-886169f08301/Cu/Dir_lammps
['Cu']
elements: ['Cu']
counts: [117]
solid atom IDs: 1:117
liquid atom IDs: 118:234
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 = 23217.4222
Pressure trial 2: scale=1.01
Pressure = -12701.0331
Pressure trial 3: scale=1.0050000000000001
Pressure = 4406.14973
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=1.0050000000000001
Pressure = 63914.7153
Pressure trial 2: scale=1.0150000000000001
Pressure = 26407.3981
Pressure trial 3: scale=1.0250000000000001
Pressure = -5201.786223
Pressure trial 4: scale=1.0200000000000002
Pressure = 9731.40846
Pressure trial 5: scale=1.0225000000000002
Pressure = 2372.546544
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=1.0225000000000002
Pressure = 39379.28
Pressure trial 2: scale=1.0325000000000002
Pressure = 13536.51817
Pressure trial 3: scale=1.0425000000000002
Pressure = -14710.5743
Pressure trial 4: scale=1.0375000000000003
Pressure = 66.15743
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1500 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'solid': 2, '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: 1017.1957800000000 5207.8237209980352
500 1 0 1
1000 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/1, step_param=1000
Pressure trial 1: scale=1.0225000000000002
Pressure = 23883.41903
Pressure trial 2: scale=1.0325000000000002
Pressure = -8330.22044
Pressure trial 3: scale=1.0275000000000003
Pressure = 6371.85055
Pressure trial 4: scale=1.0300000000000002
Pressure = -654.187853
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 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': 3, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1275.4312499999999 4948.8858579793396
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/1, step_param=1000
Pressure trial 1: scale=1.0375000000000003
Pressure = -5496.607119
Pressure trial 2: scale=1.0325000000000004
Pressure = 6622.78356
Pressure trial 3: scale=1.0350000000000004
Pressure = -2155.729721
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 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': 3, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1274.8314000000003 4950.5076652133994
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 0 1 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1250.0000000000000 K
next job: 4 MD duplicate(s) at 1375.0000000000000 K
1250, 1250, 4
Adaptive temp step = 100
1250 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/2, step_param=1100
Pressure trial 1: scale=1.0300000000000002
Pressure = 2484.102761
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/3, step_param=1200
Pressure trial 1: scale=1.0300000000000002
Pressure = 1065.27047
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1250/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = -178.209111
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1250 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1375, 1375, 4
Adaptive temp step = 100
1375 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/2, step_param=1100
Pressure trial 1: scale=1.0350000000000004
Pressure = 1331.706297
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/3, step_param=1200
Pressure trial 1: scale=1.0350000000000004
Pressure = -3572.993856
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0350000000000004
Pressure = -4126.991656
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1368.7619439999999 4497.2105169525757
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1500, 1500, 4
Adaptive temp step = 100
1500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/2, step_param=1100
Pressure trial 1: scale=1.0375000000000003
Pressure = -4075.51195
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/3, step_param=1200
Pressure trial 1: scale=1.0375000000000003
Pressure = -647.1473
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/4, step_param=1300
Pressure trial 1: scale=1.0375000000000003
Pressure = -1973.7681
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1500, 1500, 4
Adaptive temp step = 100
1500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1377.0529743741886 45.772453153693029
500 1 0 1
1000 1 0 1
1250 4 0 4
1375 2 2 4
1500 0 4 4
 current fit
           1   1377.0529743741886        45.772453153693029     
 possibilities:
 current fit
           0   1377.0529743741886        45.772453153693029     
 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  -3.963891         0.127893          993.668293   12.349433            13230.958010   -0.00000243   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1250/1  -3.925433         0.162190          1260.138610  12.518679            14710.037235   -0.00000520   down        3.04292965e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.55439411e-07    Both original halves agree  11100         RESOLVED   
1250/2  -3.925783         0.161085          1251.558160  12.514961            15116.885610   -0.00000417   down        0.00000000e+00      P1 (1)  solid   solid       solid        1.02448575e-08   0.00000000e+00    Both original halves agree  11200         RESOLVED   
1250/3  -3.924260         0.160773          1249.134045  12.517522            15266.967835   -0.00000760   down        8.99257273e-08      P1 (1)  solid   solid       solid        4.91736137e-09   1.74934093e-07    Both original halves agree  11300         RESOLVED   
1250/4  -3.921878         0.163240          1268.301035  12.592276            8736.848959    -0.00001109   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
1375/1  -3.765072         0.176675          1372.684510  13.485285            -1724.249900   0.00000419    up          2.92957409e-05      P1 (1)  liquid  liquid      liquid       2.41226402e-05   3.44688416e-05    Both original halves agree  11100         RESOLVED   
1375/2  -3.887768         0.177911          1382.286630  12.847069            -1562.725066   -0.00001371   down        1.19662093e-07      P1 (1)  solid   solid       solid        0.00000000e+00   3.24394869e-07    Both original halves agree  11200         RESOLVED   
1375/3  -3.765206         0.177154          1376.406935  13.514758            -4827.146575   0.00000393    up          2.68721207e-05      P1 (1)  liquid  liquid      liquid       3.21513387e-05   2.15929028e-05    Both original halves agree  11300         RESOLVED   
1375/4  -3.901664         0.175026          1359.870325  12.621420            15722.658350   -0.00000636   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   4.26765290e-09    Both original halves agree  11400         RESOLVED   
1500/1  -3.736311         0.191159          1485.218110  13.656420            -2123.508703   0.00000562    up          3.77077682e-05      P1 (1)  liquid  liquid      liquid       3.59011070e-05   3.95144294e-05    Both original halves agree  11100         RESOLVED   
1500/2  -3.732739         0.191510          1487.946235  13.712698            -3775.518396   0.00000498    up          3.33138085e-05      P1 (1)  liquid  liquid      liquid       3.34361348e-05   3.31914821e-05    Both original halves agree  11200         RESOLVED   
1500/3  -3.729825         0.191849          1490.580925  13.748292            -6683.151203   0.00000402    up          4.54703877e-05      P1 (1)  liquid  liquid      liquid       4.01380952e-05   5.08026803e-05    Both original halves agree  11300         RESOLVED   
1500/4  -3.730247         0.194149          1508.445320  13.806974            -10571.674930  0.00000343    up          5.31958097e-05      P1 (1)  liquid  liquid      liquid       5.73853943e-05   4.90062251e-05    Both original halves agree  11400         RESOLVED   
500/1   -4.032922         0.065383          507.996787   12.158614            -1828.813425   -0.00000016   down        1.51231701e-08      P1 (1)  solid   solid       solid        3.02232720e-08   2.30682673e-11    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/f1000b06-bac8-42f2-8382-886169f08301/Cu/Dir_lammps/cost_table.out
Collected 42 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 42
Total wall time                 = 1:36:48
Total seconds                  = 5808
Total GPU hours                = 1.61
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 12
MT_LMP = 1377.0529743741886
STD_LMP = 45.77245315369303
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.91629302
  PBE_energy_eV_per_atom = -3.55311487
  N_solid_PBE = 6
  SEM_lammps_solid_PBE = 3.92990643e-03 eV/atom
  SEM_PBE_solid = 3.33374130e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.74283224
  PBE_energy_eV_per_atom = -3.39094461
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 8.71561334e-03 eV/atom
  SEM_PBE_liquid = 7.71702114e-03 eV/atom
DH_LMP_raw_PBE = 0.17346078 eV/atom
DH_LMP_PBE = 0.17346078 eV/atom
DH_PBE = 0.16217026 eV/atom
STD_DH_LMP_PBE = 9.56065272e-03 eV/atom
STD_DH_PBE = 8.40632181e-03 eV/atom
COV_DH_PBE_LMP = 8.02845020e-05 (eV/atom)^2
Cp_solid_PBE = 1.35684444e-04 eV/atom/K
Cp_liquid_PBE = 3.28757692e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 166.67 K
DH_raw_PBE = 0.16217026 eV/atom
MT_PBE = 1287.42095647 K
STD_PBE = 43.11795172 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 1377.0529743741886
STD_LMP = 45.77245315369303
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.91629302
  R2SCAN_energy_eV_per_atom = -10.61756308
  N_solid_R2SCAN = 6
  SEM_lammps_solid_R2SCAN = 3.92990643e-03 eV/atom
  SEM_R2SCAN_solid = 4.48466321e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.74283224
  R2SCAN_energy_eV_per_atom = -10.43463755
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 8.71561334e-03 eV/atom
  SEM_R2SCAN_liquid = 8.38960493e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.17346078 eV/atom
DH_LMP_R2SCAN = 0.17346078 eV/atom
DH_R2SCAN = 0.18292553 eV/atom
STD_DH_LMP_R2SCAN = 9.56065272e-03 eV/atom
STD_DH_R2SCAN = 9.51302660e-03 eV/atom
COV_DH_R2SCAN_LMP = 9.06246746e-05 (eV/atom)^2
Cp_solid_R2SCAN = 1.35684444e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.28757692e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 166.67 K
DH_raw_R2SCAN = 0.18292553 eV/atom
MT_R2SCAN = 1452.19082576 K
STD_R2SCAN = 48.92606673 K
=== DFT corrections end ===

Submitted POSCAR

Cu1
1.0
   2.1907198700000001    0.0000000000000000    1.2648124800000000
   0.7302402900000000    2.0654310599999999    1.2648124800000000
  -0.0000000000000000   -0.0000000000000000    2.5296249500000001
Cu
1
direct
  -0.0000000000000000   -0.0000000000000000   -0.0000000000000000 Cu

Returned Output Files

No output files have been received yet.

Job f1000b06-bac8-42f2-8382-886169f08301

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files