SLUSCHI Job d31fb084-8f7a-4357-aa5a-59d317e14c23

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.421841 ± 0.0182 eV/atom 40.7015 ± 1.76 kJ/mol of atoms	0.000162337 ± 9.77e-06 eV/(atom K) 15.6632 ± 0.942 J/(mol of atoms K)
PBE	0.318692 ± 0.0172 eV/atom 30.7491 ± 1.66 kJ/mol of atoms	Inherited from matched uMLIP estimate 15.6632 ± 0.942 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:
   8.0888647799999998        5.7196925600000004       -10.507747620000000     
  -8.0888669200000010        11.439385200000000        0.0000000000000000     
   8.0888647799999998        5.7196925600000004        10.507747620000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.442    14.010    14.442    90.000    93.372    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   4.1208910493702990E-002  -4.1208910205513302E-002   4.1208910493702990E-002
   2.9139100316488600E-002   5.8278185214828943E-002   2.9139100316488600E-002
  -4.7583936927483993E-002   0.0000000000000000        4.7583936927483993E-002
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/d31fb084-8f7a-4357-aa5a-59d317e14c23/NpN/Dir_lammps
['Np', 'N']
elements: ['Np', '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 = -19182.444
Pressure trial 2: scale=0.995
Pressure = -457.42797
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=0.995
Pressure = 36217.8809
Pressure trial 2: scale=1.005
Pressure = 6021.926582
Pressure trial 3: scale=1.015
Pressure = -28315.0686
Pressure trial 4: scale=1.01
Pressure = -13456.46712
Pressure trial 5: scale=1.0050000000000001
Pressure = 1341.76304
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 = 33935.5145
Pressure trial 2: scale=1.0150000000000001
Pressure = 1000.62398
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=1.0150000000000001
Pressure = 24188.85027
Pressure trial 2: scale=1.0250000000000001
Pressure = -114.397405
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 6628.1537348418778
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=1.0250000000000001
Pressure = 19672.047008
Pressure trial 2: scale=1.0350000000000001
Pressure = 2191.49215
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 10801.213104539556
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=1.0250000000000001
Pressure = 10344.0838
Pressure trial 2: scale=1.0350000000000001
Pressure = -10565.270422
Pressure trial 3: scale=1.0300000000000002
Pressure = 3289.20131
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 10446.529821411732
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=1.0300000000000002
Pressure = -877.850816
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=1.0300000000000002
Pressure = 3783.609
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=1.0300000000000002
Pressure = 6951.76536
Pressure trial 2: scale=1.0400000000000003
Pressure = -13735.71822
Pressure trial 3: scale=1.0350000000000004
Pressure = -3540.443
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=1.0350000000000001
Pressure = 6542.14106
Pressure trial 2: scale=1.0450000000000002
Pressure = -9948.164153
Pressure trial 3: scale=1.0400000000000003
Pressure = -3675.0844
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=1.0400000000000003
Pressure = -8418.76308
Pressure trial 2: scale=1.0350000000000004
Pressure = 3736.60218
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=1.0350000000000004
Pressure = 5928.32065
Pressure trial 2: scale=1.0450000000000004
Pressure = -8049.84844
Pressure trial 3: scale=1.0400000000000005
Pressure = -2619.74532
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: 2598.5502901670279 108.70782043233264
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   2598.5502901670279        108.70782043233264     
 possibilities:
 current fit
           0   2598.5502901670279        108.70782043233264     
 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  -11.574719        0.129308          1002.978572  14.938684            372.745501    -0.00000028   down        2.81147820e-08      P1 (1)  solid   solid       solid        4.78471673e-08   8.38239661e-09    Both original halves agree  11100         RESOLVED   
1500/1  -11.524815        0.193077          1497.609270  14.978904            12569.375500  -0.00001510   down        0.00000000e+00      P1 (1)  solid   solid       solid        7.71866337e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -11.447390        0.258419          2004.437275  15.518012            -2001.902563  -0.00001025   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  21100         RESOLVED   
2400/1  -11.374605        0.309585          2401.310450  15.712923            3298.330549   -0.00000906   down        4.21784772e-07      P1 (1)  solid   solid       solid        6.42949274e-07   0.00000000e+00    Both original halves agree  41100         RESOLVED   
2400/2  -11.376371        0.312400          2423.138005  15.698002            4752.339492   -0.00000958   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  31200         RESOLVED   
2400/3  -11.371911        0.310489          2408.322400  15.740804            1607.200404   -0.00000903   down        1.47991716e-07      P1 (1)  solid   solid       solid        2.77846842e-09   2.93204963e-07    Both original halves agree  31300         RESOLVED   
2400/4  -11.369419        0.306065          2374.001400  15.679970            5436.671530   -0.00000805   down        9.09348093e-07      P1 (1)  solid   solid       solid        1.15492795e-07   1.70320339e-06    Both original halves agree  41400         RESOLVED   
2800/1  -10.959495        0.357582          2773.595015  17.274027            5695.096658   0.00001554    up          5.31269469e-05      P1 (1)  liquid  liquid      liquid       3.27547980e-05   7.34990958e-05    Both original halves agree  11100         RESOLVED   
2800/2  -10.963549        0.360108          2793.187985  17.201129            8160.402802   0.00001677    up          7.55367548e-05      P1 (1)  liquid  liquid      liquid       5.36148550e-05   9.39071024e-05    Both original halves agree  11200         RESOLVED   
2800/3  -10.955195        0.358449          2780.320600  17.235278            8002.233009   0.00002374    up          5.10204127e-05      P1 (1)  liquid  liquid      liquid       4.12827510e-05   6.07580743e-05    Both original halves agree  11300         RESOLVED   
2800/4  -10.921761        0.359466          2788.213195  17.859041            -1775.957655  0.00000878    up          6.47266506e-05      P1 (1)  liquid  liquid      liquid       6.51014835e-05   6.43518177e-05    Both original halves agree  21400         RESOLVED   
500/1   -11.688041        0.063981          496.273494   14.566802            1667.430301   0.00000009    up          4.62234711e-08      P1 (1)  solid   solid       solid        5.30221410e-08   3.27860783e-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/d31fb084-8f7a-4357-aa5a-59d317e14c23/NpN/Dir_lammps/cost_table.out
Collected 41 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 41
Total wall time                 = 2:29:17
Total seconds                  = 8957
Total GPU hours                = 2.49
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 7
MT_LMP = 2598.550290167028
STD_LMP = 108.70782043233264
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -11.36813893
  PBE_energy_eV_per_atom = -11.18271021
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 6.51978455e-03 eV/atom
  SEM_PBE_solid = 4.78176783e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.94629757
  PBE_energy_eV_per_atom = -10.86401827
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 1.70330496e-02 eV/atom
  SEM_PBE_liquid = 1.64924805e-02 eV/atom
DH_LMP_raw_PBE = 0.42184136 eV/atom
DH_LMP_PBE = 0.42184136 eV/atom
DH_PBE = 0.31869194 eV/atom
STD_DH_LMP_PBE = 1.82382117e-02 eV/atom
STD_DH_PBE = 1.71716981e-02 eV/atom
COV_DH_PBE_LMP = 3.11186063e-04 (eV/atom)^2
DH_raw_PBE = 0.31869194 eV/atom
MT_PBE = 1963.14803161 K
STD_PBE = 85.41667158 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2598.550290167028
STD_LMP = 108.70782043233264
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

Np1 N1
1.0
   3.0333245600000001   -0.0000000100000000    1.7512912700000001
   1.0111078300000000    2.8598462900000001    1.7512912700000001
  -0.0000000000000000   -0.0000000000000000    3.5025825400000001
Np N
1 1
direct
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Np
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 N

Returned Output Files

No output files have been received yet.

Job d31fb084-8f7a-4357-aa5a-59d317e14c23

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files