SLUSCHI Job 4acc077f-f417-4abc-9af8-47f9099c285f

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
PBE	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
uMLIP (R2SCAN sample set)	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
R2SCAN	— eV/atom — kJ/mol of atoms	— eV/(atom K) — 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]
22.5519 ± 0.122	23.4736 ± 0.234	0.921711 ± 0.329

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        7.4547720000000002       -8.5234769999999997     
   0.0000000000000000        7.4547720000000002        8.5234769999999997     
   12.912042000000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.324    11.324    12.912    90.000    90.000    97.653
In UNIT-cell, number of atoms:    4    2 total:     6
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        7.7447083892694890E-002
   6.7071132423634147E-002   6.7071132423634147E-002  -0.0000000000000000     
  -5.8661506331277716E-002   5.8661506331277716E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   48   24 total:   72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/4acc077f-f417-4abc-9af8-47f9099c285f/Cu4Te2/Dir_lammps
['Cu', 'Te']
elements: ['Cu', 'Te']
counts: [48, 24]
solid atom IDs: 1:72
liquid atom IDs: 73:144
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 = -7127.769987
Pressure trial 2: scale=0.995
Pressure = -5156.450209
Pressure trial 3: scale=0.99
Pressure = -1063.558813
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=0.99
Pressure = 715.061606
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 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: 511.99808600000000 3495.0091946409966
500 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=0.99
Pressure = -82.061761
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3492.0864383612034
500 1 0 1
750 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=0.99
Pressure = 5379.998927
Pressure trial 2: scale=1.0
Pressure = -1232.944537
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3500.6361851514421
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=0.99
Pressure = 283.425926
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=0.99
Pressure = -601.059377
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=0.99
Pressure = -1390.739995
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.0
Pressure = 263.99389
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.0
Pressure = -1891.68582
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.0
Pressure = -2864.006549
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 868.21712400000001 2720.3964525535521
500 1 0 1
750 4 0 4
875 1 3 4
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1000.0000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=0.99
Pressure = 3824.965637
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=0.99
Pressure = 1245.768053
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=0.99
Pressure = -511.492566
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 7, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 849.33764688876579 36.949219227374350
500 1 0 1
750 4 0 4
875 1 3 4
1000 0 4 4
 current fit
           1   849.33764688876579        36.949219227374350     
 possibilities:
 current fit
           0   849.33764688876579        36.949219227374350     
 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  -3.586674         0.128191          998.663939   22.872607            -504.642265   -0.00000187   down        1.78395462e-05      P1 (1)  liquid  liquid      liquid       1.40662809e-05   2.16128115e-05    Both original halves agree  11100         RESOLVED   
1000/2  -3.567931         0.128261          999.205907   22.357016            700.903494    -0.00000110   down        1.50983442e-05      P1 (1)  liquid  liquid      liquid       2.09978627e-05   9.19882570e-06    Both original halves agree  11200         RESOLVED   
1000/3  -3.583471         0.127501          993.290339   22.992722            807.449533    -0.00000076   down        9.94473349e-06      P1 (1)  liquid  liquid      liquid       1.19386724e-05   7.95079458e-06    Both original halves agree  11300         RESOLVED   
1000/4  -3.568405         0.129154          1006.167447  22.875881            -444.837670   -0.00000004   down        9.15384631e-06      P1 (1)  liquid  liquid      liquid       1.11079869e-05   7.19970568e-06    Both original halves agree  11400         RESOLVED   
500/1   -3.729019         0.064592          503.202621   21.471118            2557.209055   -0.00000257   down        7.43335035e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.58043428e-06    Both original halves agree  21100         RESOLVED   
750/1   -3.662304         0.094426          735.616467   22.135374            -1.058031     0.00000067    up          1.08012235e-06      P1 (1)  solid   solid       solid        0.00000000e+00   2.63513545e-06    Both original halves agree  11100         RESOLVED   
750/2   -3.680600         0.095136          741.154583   22.318365            458.965797    -0.00000168   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   7.83522710e-08    Both original halves agree  21200         RESOLVED   
750/3   -3.690347         0.097968          763.210828   22.274564            -741.721355   -0.00000189   down        9.71788435e-07      P1 (1)  solid   solid       solid        1.42356007e-06   5.20016798e-07    Both original halves agree  31300         RESOLVED   
750/4   -3.708404         0.095096          740.838929   22.322748            -281.087704   -0.00000200   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  31400         RESOLVED   
875/1   -3.594272         0.112288          874.771020   23.293592            -1922.573914  0.00000217    up          1.53261884e-05      P1 (1)  liquid  liquid      liquid       1.30526638e-05   1.75997130e-05    Both original halves agree  11100         RESOLVED   
875/2   -3.614282         0.111641          869.731169   23.315490            1315.521048   -0.00000157   down        1.11664045e-05      P1 (1)  liquid  liquid      liquid       1.20444568e-05   1.02883522e-05    Both original halves agree  11200         RESOLVED   
875/3   -3.675110         0.112852          879.165717   22.594871            -201.041579   -0.00000158   down        2.44896113e-06      P1 (1)  solid   solid       solid        2.84495789e-06   2.05296437e-06    Both original halves agree  51300         RESOLVED   
875/4   -3.617835         0.113225          882.075444   23.454588            317.682451    -0.00000175   down        8.72834162e-06      P1 (1)  liquid  liquid      liquid       7.88247001e-06   9.57421323e-06    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 7, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/4acc077f-f417-4abc-9af8-47f9099c285f/Cu4Te2/Dir_lammps/cost_table.out
Collected 29 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 29
Total wall time                 = 2:24:07
Total seconds                  = 8647
Total GPU hours                = 2.40
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 849.3376468887658
STD_LMP = 36.94921922737435
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 849.3376468887658
STD_LMP = 36.94921922737435
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===

Submitted POSCAR

Cu4 Te2
1.0
   2.1520069999999998   -3.7273860000000001    0.0000000000000000
   2.1520069999999998    3.7273860000000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    8.5234769999999997
Cu Te
4 2
direct
   0.3333330000000000    0.6666670000000000    0.1519540000000000 Cu
   0.6666670000000000    0.3333330000000000    0.1519540000000000 Cu
   0.6666670000000000    0.3333330000000000    0.8480460000000000 Cu
   0.3333330000000000    0.6666670000000000    0.8480460000000000 Cu
   0.0000000000000000    0.0000000000000000    0.2661880000000000 Te
   0.0000000000000000    0.0000000000000000    0.7338120000000000 Te

Returned Output Files

No output files have been received yet.

Job 4acc077f-f417-4abc-9af8-47f9099c285f

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files