SLUSCHI Job 98165ca6-ed4d-4578-94fd-48d316ad16b6

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.374279 ± 0.00946 eV/atom 36.1124 ± 0.912 kJ/mol of atoms	0.000144042 ± 7.05e-06 eV/(atom K) 13.898 ± 0.68 J/(mol of atoms K)
PBE	0.259519 ± 0.0125 eV/atom 25.0398 ± 1.2 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.898 ± 0.68 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]
—	—	—

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
  -4.0000000000000001E-008  -4.0000000000000001E-008  -13.996394040000000     
  -14.141437520000000        2.8570012399999998       -2.0999999996718088E-006
   2.0202071600000009        14.285006319999999        2.0999999996718088E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.996    14.427    14.427    86.628    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   1.2378167445937386E-008  -6.8749884657173563E-002   1.3749976815929215E-002
   8.7526865521263331E-009   9.7227124806477418E-003   6.8058926724130886E-002
  -7.1446973923577892E-002   1.6869251325115112E-010  -2.3379994391772668E-010
In SUPER-cell, number of atoms:   96   96 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/98165ca6-ed4d-4578-94fd-48d316ad16b6/PuN/Dir_lammps
['Pu', 'N']
elements: ['Pu', 'N']
counts: [96, 96]
solid atom IDs: 1:192
liquid atom IDs: 193:384
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 291.26393
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/13 attempts
1000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 24021.5241
Pressure trial 2: scale=1.01
Pressure = -11860.33223
Pressure trial 3: scale=1.0050000000000001
Pressure = 4906.198601
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/13 attempts
1500 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=1.0050000000000001
Pressure = 54195.8082
Pressure trial 2: scale=1.0150000000000001
Pressure = 24277.2647
Pressure trial 3: scale=1.0250000000000001
Pressure = 8634.63959
Pressure trial 4: scale=1.0350000000000001
Pressure = -6467.81531
Pressure trial 5: scale=1.0300000000000002
Pressure = -4676.17978
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/13 attempts
2000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0300000000000002
Pressure = 16371.09105
Pressure trial 2: scale=1.0400000000000003
Pressure = 253.88408
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/13 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6616.1963311443515
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 resolved; 0/13 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0400000000000003
Pressure = 16405.73625
Pressure trial 2: scale=1.0500000000000003
Pressure = -2226.02083
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10812.370799286371
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0400000000000003
Pressure = 6477.58021
Pressure trial 2: scale=1.0500000000000003
Pressure = -4643.908494
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10436.468494472503
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0500000000000003
Pressure = -2113.150266
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0500000000000003
Pressure = -10771.28062
Pressure trial 2: scale=1.0450000000000004
Pressure = 5978.64328
Pressure trial 3: scale=1.0475000000000003
Pressure = -102.03384
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0475000000000003
Pressure = -6012.68612
Pressure trial 2: scale=1.0425000000000004
Pressure = 4424.57172
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 resolved; 4/16 attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0500000000000003
Pressure = 5170.8254
Pressure trial 2: scale=1.0600000000000003
Pressure = -5592.43811
Pressure trial 3: scale=1.0550000000000004
Pressure = -3879.633643
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0550000000000004
Pressure = 1298.66095
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0550000000000004
Pressure = 479.17353
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 resolved; 4/16 attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2598.3962995813949 108.91217540833678
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.3962995813949        108.91217540833678     
 possibilities:
 current fit
           0   2598.3962995813949        108.91217540833678     
 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  -12.450158        0.129095          1001.330224  15.574226            1745.847604    -0.00000031   down        4.37457639e-08              solid   solid       solid        7.20664992e-08   1.54250287e-08    Both original halves agree  11100         RESOLVED   
1500/1  -12.364662        0.195039          1512.829705  15.620976            22101.915200   -0.00000860   down        1.84123612e-07      P1 (1)  solid   solid       solid        1.75062800e-07   1.93184424e-07    Both original halves agree  11100         RESOLVED   
2000/1  -12.251186        0.262094          2032.940595  16.618136            -12463.781765  -0.00002493   down        2.70937143e-07      P1 (1)  solid   solid       solid        0.00000000e+00   5.47807659e-07    Both original halves agree  11100         RESOLVED   
2400/1  -12.220936        0.312228          2421.807530  16.402625            11188.616840   -0.00001494   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21100         RESOLVED   
2400/2  -12.205376        0.310441          2407.945950  16.426156            12485.795100   -0.00001335   down        1.18325677e-06      P1 (1)  solid   solid       solid        1.71249749e-07   2.19526380e-06    Both original halves agree  21200         RESOLVED   
2400/3  -12.208826        0.308954          2396.411675  16.401840            12604.985505   -0.00001381   down        4.40765911e-08      P1 (1)  solid   solid       solid        0.00000000e+00   2.08578299e-07    Both original halves agree  21300         RESOLVED   
2400/4  -12.191064        0.312125          2421.008965  16.626419            5208.015347    -0.00001170   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21400         RESOLVED   
2800/1  -11.848560        0.362887          2814.743205  18.677969            11506.601415   0.00001630    up          4.18804589e-05      P1 (1)  liquid  liquid      liquid       3.49193997e-05   4.88415180e-05    Both original halves agree  11100         RESOLVED   
2800/2  -11.831554        0.356762          2767.237035  18.690703            14135.141730   0.00001808    up          3.49061078e-05      P1 (1)  liquid  liquid      liquid       2.31970910e-05   4.66151245e-05    Both original halves agree  11200         RESOLVED   
2800/3  -11.829957        0.359387          2787.596225  19.003551            8059.677190    0.00000933    up          7.22791816e-05      P1 (1)  liquid  liquid      liquid       7.67720534e-05   6.77863097e-05    Both original halves agree  11300         RESOLVED   
2800/4  -11.804330        0.359112          2785.462055  19.930935            -3295.211525   0.00000716    up          5.74814635e-05      P1 (1)  liquid  liquid      liquid       6.35490737e-05   5.14138533e-05    Both original halves agree  21400         RESOLVED   
500/1   -12.519157        0.064664          501.565470   15.312191            589.967700     0.00000006    up          1.94666030e-09      P1 (1)  solid   solid       solid        0.00000000e+00   1.79656925e-08    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
INCOMPLETE: 2600 K: 0/4 resolved trajectories
NEEDS REVIEW: Resolved targets were not met after the scheduler returned.
Do not wait on capped trajectories or refit unchanged results.
Wrote /data/qhong7/qhong7/sluschi_auto/98165ca6-ed4d-4578-94fd-48d316ad16b6/PuN/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 38
Total wall time                 = 1:51:37
Total seconds                  = 6697
Total GPU hours                = 1.86
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 6
MT_LMP = 2598.396299581395
STD_LMP = 108.91217540833678
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -12.21184332
  PBE_energy_eV_per_atom = -11.54180935
  N_solid_PBE = 3
  SEM_lammps_solid_PBE = 5.78687208e-03 eV/atom
  SEM_PBE_solid = 6.17381891e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -11.83756432
  PBE_energy_eV_per_atom = -11.28229060
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 7.47733945e-03 eV/atom
  SEM_PBE_liquid = 1.08182803e-02 eV/atom
DH_LMP_raw_PBE = 0.37427899 eV/atom
DH_LMP_PBE = 0.37427899 eV/atom
DH_PBE = 0.25951875 eV/atom
STD_DH_LMP_PBE = 9.45507766e-03 eV/atom
STD_DH_PBE = 1.24559716e-02 eV/atom
COV_DH_PBE_LMP = 9.23036347e-05 (eV/atom)^2
DH_raw_PBE = 0.25951875 eV/atom
MT_PBE = 1801.68426325 K
STD_PBE = 95.30445798 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2598.396299581395
STD_LMP = 108.91217540833678
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

Pu1 N1
1.0
   3.0303081199999999    0.0000000100000000    1.7495497799999999
   1.0101030600000001    2.8570012700000000    1.7495497799999999
   0.0000000100000000    0.0000000100000000    3.4990985100000001
Pu N
1 1
direct
  -0.0000000000000000   -0.0000000000000000    0.0000000000000000 Pu
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.

Job 98165ca6-ed4d-4578-94fd-48d316ad16b6

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files