SLUSCHI Job 250ca19b-f3b4-4826-9225-4e4de793356f

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.169199 ± 0.00262 eV/atom 16.3252 ± 0.253 kJ/mol of atoms	0.000117714 ± 3.33e-06 eV/(atom K) 11.3576 ± 0.321 J/(mol of atoms K)
PBE	0.147378 ± 0.00244 eV/atom 14.2198 ± 0.236 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.3576 ± 0.321 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.169199 ± 0.00262 eV/atom 16.3252 ± 0.253 kJ/mol of atoms	0.000117714 ± 3.33e-06 eV/(atom K) 11.3576 ± 0.321 J/(mol of atoms K)
R2SCAN	0.167638 ± 0.00239 eV/atom 16.1746 ± 0.23 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.3576 ± 0.321 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 = 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/250ca19b-f3b4-4826-9225-4e4de793356f/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 = 7760.51093
Pressure trial 2: scale=1.01
Pressure = -29058.5779
Pressure trial 3: scale=1.0050000000000001
Pressure = -11833.43532
Pressure trial 4: scale=1.0000000000000002
Pressure = 7760.43916
Pressure trial 5: scale=1.0025000000000002
Pressure = -2290.28753
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=1.0025000000000002
Pressure = 41605.2945
Pressure trial 2: scale=1.0125000000000002
Pressure = 2660.536457
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=1.0125000000000002
Pressure = 58566.5461
Pressure trial 2: scale=1.0225000000000002
Pressure = 25571.18465
Pressure trial 3: scale=1.0325000000000002
Pressure = -1073.153514
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 5200.0397177313007
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=1.0125000000000002
Pressure = 48198.8571
Pressure trial 2: scale=1.0225000000000002
Pressure = 12859.32902
Pressure trial 3: scale=1.0325000000000002
Pressure = -15927.51267
Pressure trial 4: scale=1.0275000000000003
Pressure = -1589.849714
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 4946.2759772000827
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=1.0325000000000002
Pressure = -9721.554198
Pressure trial 2: scale=1.0275000000000003
Pressure = 4262.521008
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 4, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1390.0826049999998 4733.4605705440690
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
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=1.0275000000000003
Pressure = 6410.96853
Pressure trial 2: scale=1.0375000000000003
Pressure = -21453.8287
Pressure trial 3: scale=1.0325000000000004
Pressure = -6703.152831
Pressure trial 4: scale=1.0275000000000005
Pressure = 3622.420545
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=1.0275000000000005
Pressure = 1977.55601
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1375 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1375/4, step_param=1300
Pressure trial 1: scale=1.0275000000000005
Pressure = 6405.866805
Pressure trial 2: scale=1.0375000000000005
Pressure = -17748.52506
Pressure trial 3: scale=1.0325000000000006
Pressure = -10443.11018
Pressure trial 4: scale=1.0275000000000007
Pressure = 519.32272
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
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=1.0325000000000002
Pressure = 3303.791888
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=1.0325000000000002
Pressure = -4950.2801
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=1.0325000000000002
Pressure = -3791.982739
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
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 1437.3766981793367 33.970156448317113
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 0 4 4
 current fit
           1   1437.3766981793367        33.970156448317113     
 possibilities:
 current fit
           0   1437.3766981793367        33.970156448317113     
 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  -4.172226         0.127034          986.994244   11.964049            7167.859525   -0.00000101   down        2.32125647e-08      Fm-3m (225)  solid   solid       solid        0.00000000e+00   6.58954084e-08    Both original halves agree  11100         RESOLVED     N/A         N/A            N/A         
1250/1  -4.139694         0.162497          1262.529800  12.005122            20216.279250  -0.00000711   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     N/A         N/A            N/A         
1375/1  -4.099893         0.179252          1392.701660  12.386474            -4151.526228  -0.00001552   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED     N/A         N/A            N/A         
1375/2  -4.102491         0.177542          1379.420330  12.349514            -770.091252   -0.00001276   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED     N/A         N/A            N/A         
1375/3  -4.104492         0.176965          1374.935985  12.280015            5911.045495   -0.00001106   down        0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED     N/A         N/A            N/A         
1375/4  -4.107758         0.176204          1369.026025  12.222004            11107.876680  -0.00001084   down        1.82444988e-07      Fm-3m (225)  solid   solid       solid        1.64298447e-07   2.00591529e-07    Both original halves agree  11400         RESOLVED     N/A         N/A            N/A         
1500/1  -3.933785         0.192540          1495.944190  13.221369            -3907.639853  0.00000583    up          4.35894599e-05      P1 (1)       liquid  liquid      liquid       5.07853254e-05   3.63935943e-05    Both original halves agree  11100         RESOLVED     N/A         N/A            N/A         
1500/2  -3.938246         0.193016          1499.647690  13.256556            -9496.601175  0.00000235    up          3.30237086e-05      P1 (1)       liquid  liquid      liquid       2.84078985e-05   3.76395187e-05    Both original halves agree  11200         RESOLVED     N/A         N/A            N/A         
1500/3  -3.939903         0.192593          1496.356575  13.194980            -6029.579651  0.00000478    up          3.46591356e-05      P1 (1)       liquid  liquid      liquid       3.90897351e-05   3.02285360e-05    Both original halves agree  11300         RESOLVED     N/A         N/A            N/A         
1500/4  -3.952024         0.192727          1497.400965  13.088109            -1436.251021  0.00000644    up          3.09800408e-05      P1 (1)       liquid  liquid      liquid       3.56083579e-05   2.63517237e-05    Both original halves agree  11400         RESOLVED     N/A         N/A            N/A         
500/1   -4.246392         0.064710          502.768675   11.714000            -2045.007751  0.00000020    up          0.00000000e+00      Fm-3m (225)  solid   solid       solid        0.00000000e+00   1.23829493e-08    Both original halves agree  11100         RESOLVED     N/A         N/A            N/A         
======================================================================================================================================================
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/250ca19b-f3b4-4826-9225-4e4de793356f/Cu/Dir_lammps/cost_table.out
Collected 39 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 11
Total log files (incl. subruns)  = 39
Total wall time                 = 4:49:16
Total seconds                  = 17356
Total GPU hours                = 4.82
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 1437.3766981793367
STD_LMP = 33.97015644831711
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -4.10791674
  PBE_energy_eV_per_atom = -3.53681856
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.13555962e-03 eV/atom
  SEM_PBE_solid = 1.65754773e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.93871796
  PBE_energy_eV_per_atom = -3.38944033
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.36431148e-03 eV/atom
  SEM_PBE_liquid = 1.79330600e-03 eV/atom
DH_LMP_raw_PBE = 0.16919878 eV/atom
DH_LMP_PBE = 0.16919878 eV/atom
DH_PBE = 0.14737823 eV/atom
STD_DH_LMP_PBE = 2.62287331e-03 eV/atom
STD_DH_PBE = 2.44200960e-03 eV/atom
COV_DH_PBE_LMP = 5.03409636e-06 (eV/atom)^2
DH_raw_PBE = 0.14737823 eV/atom
MT_PBE = 1252.00685020 K
STD_PBE = 32.39867154 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1437.3766981793367
STD_LMP = 33.97015644831711
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -4.10791674
  R2SCAN_energy_eV_per_atom = -10.61616688
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.13555962e-03 eV/atom
  SEM_R2SCAN_solid = 1.12371076e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.93871796
  R2SCAN_energy_eV_per_atom = -10.44852907
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.36431148e-03 eV/atom
  SEM_R2SCAN_liquid = 2.10801539e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.16919878 eV/atom
DH_LMP_R2SCAN = 0.16919878 eV/atom
DH_R2SCAN = 0.16763781 eV/atom
STD_DH_LMP_R2SCAN = 2.62287331e-03 eV/atom
STD_DH_R2SCAN = 2.38881869e-03 eV/atom
COV_DH_R2SCAN_LMP = 6.24842624e-06 (eV/atom)^2
DH_raw_R2SCAN = 0.16763781 eV/atom
MT_R2SCAN = 1424.11597205 K
STD_R2SCAN = 33.74029116 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 250ca19b-f3b4-4826-9225-4e4de793356f

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files