SLUSCHI Job 387699fa-0058-4fa4-a1a3-0dcd3d3f66d7

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0316089 ± 0.00691 eV/atom 3.04979 ± 0.667 kJ/mol of atoms	3.89334e-05 ± 8.66e-06 eV/(atom K) 3.7565 ± 0.836 J/(mol of atoms K)
PBE	0.0348921 ± 0.00891 eV/atom 3.36658 ± 0.859 kJ/mol of atoms	Inherited from matched uMLIP estimate 3.7565 ± 0.836 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]
40.0714 ± 3.78	44.53 ± 3.71	4.4586 ± 5.79

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:
  -7.5277811600000000        1.1893330000000001E-002   8.5722606199999998     
  -1.1994500000000130E-002   13.002345590000001        0.0000000000000000     
  -7.5277811600000000        1.1893330000000001E-002  -8.5722606199999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.408    13.002    11.408    89.905    97.424    89.905
In UNIT-cell, number of atoms:    2    6 total:     8
Inverse Matrix is:
  -6.6420731169546623E-002   1.2151094880115455E-004  -6.6420731169546623E-002
  -6.1272287719060347E-005   7.6909312288405002E-002  -6.1272287719060347E-005
   5.8327671330179430E-002   0.0000000000000000       -5.8327671330179430E-002
In SUPER-cell, number of atoms:   16   48 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/387699fa-0058-4fa4-a1a3-0dcd3d3f66d7/U2Cl6/Dir_lammps
['U', 'Cl']
elements: ['U', 'Cl']
counts: [16, 48]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 11497.33074
Pressure trial 2: scale=1.01
Pressure = 3286.013205
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=1.01
Pressure = 19753.83234
Pressure trial 2: scale=1.02
Pressure = 12509.03842
Pressure trial 3: scale=1.03
Pressure = 7768.484389
Pressure trial 4: scale=1.04
Pressure = 3221.262522
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 3507.4643907797968
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=1.01
Pressure = 14295.22975
Pressure trial 2: scale=1.02
Pressure = 8678.35987
Pressure trial 3: scale=1.03
Pressure = 2955.6564
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 3480.5494778145103
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=1.03
Pressure = 6232.20107
Pressure trial 2: scale=1.04
Pressure = 2607.14038
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 3504.5142266779253
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=1.03
Pressure = 3678.08499
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=1.03
Pressure = 4245.97796
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=1.03
Pressure = 6317.6424
Pressure trial 2: scale=1.04
Pressure = 1719.937396
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=1.04
Pressure = 3433.23016
Production: at most 8 blocks of 10000 steps, including the first
= 762.450896
STD_LMP = 3504.5142266779253
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 = 762.450896
STD_LMP = 3504.5142266779253
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 ===
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=1.04
Pressure = 4472.65785
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.04
Pressure = 5887.31472
Pressure trial 2: scale=1.05
Pressure = 2282.11525
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': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 811.86970607605338 34.112021940470456
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
 current fit
           1   811.86970607605338        34.112021940470456     
 possibilities:
 current fit
           0   811.86970607605338        34.112021940470456     
 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  -5.658867         0.126893          989.417237  34.292273            5852.814595   0.00000342    up          2.17925127e-05      P1 (1)  liquid  liquid      liquid       2.47965489e-05   1.87884765e-05    Both original halves agree  11100         RESOLVED   
500/1   -5.822308         0.065066          507.339576  26.778950            661.969633    -0.00000051   down        1.21233134e-07      P1 (1)  solid   solid       solid        1.24576571e-07   1.17889696e-07    Both original halves agree  11100         RESOLVED   
750/1   -5.704786         0.096280          750.719611  37.028838            1632.414035   0.00000147    up          1.65082059e-06      P1 (1)  solid   solid       solid        9.77325947e-07   2.32431522e-06    Both original halves agree  21100         RESOLVED   
750/2   -5.720186         0.097355          759.105295  31.096935            -37.676099    0.00000105    up          1.38013327e-06      P1 (1)  solid   solid       solid        5.46949179e-07   1.76133774e-06    Both original halves agree  11200         RESOLVED   
750/3   -5.707983         0.094901          739.968499  37.791567            1206.032755   0.00000102    up          2.27298352e-06      P1 (1)  solid   solid       solid        2.27533540e-06   2.27063163e-06    Both original halves agree  31300         RESOLVED   
750/4   -5.714419         0.098199          765.680303  43.820303            345.636685    0.00000001    up          6.72519068e-07      P1 (1)  solid   solid       solid        2.49651261e-06   0.00000000e+00    Both original halves agree  81400         RESOLVED   
875/1   -5.687096         0.112503          877.213976  38.877252            1166.362386   0.00000037    up          1.21449329e-05      P1 (1)  liquid  liquid      liquid       1.06325133e-05   1.36573524e-05    Both original halves agree  21100         RESOLVED   
875/2   -5.683692         0.111150          866.662803  39.664779            1314.316947   0.00000127    up          1.32914993e-05      P1 (1)  liquid  liquid      liquid       1.47209188e-05   1.18620799e-05    Both original halves agree  21200         RESOLVED   
875/3   -5.689660         0.111899          872.506855  46.389571            -1388.776006  -0.00000009   down        1.05954425e-05      P1 (1)  liquid  liquid      liquid       1.01498954e-05   1.10409895e-05    Both original halves agree  61300         RESOLVED   
875/4   -5.691242         0.112618          878.109351  39.446664            124.839263    0.00000066    up          1.69743698e-05      P1 (1)  liquid  liquid      liquid       2.42077206e-05   9.74101893e-06    Both original halves agree  21400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/387699fa-0058-4fa4-a1a3-0dcd3d3f66d7/U2Cl6/Dir_lammps/cost_table.out
Collected 29 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 29
Total wall time                 = 2:06:40
Total seconds                  = 7600
Total GPU hours                = 2.11
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE+U
N rows with PBE energy = 8
MT_LMP = 811.8697060760534
STD_LMP = 34.112021940470456
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.71465613
  PBE_energy_eV_per_atom = -4.88169786
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 6.64934638e-03 eV/atom
  SEM_PBE_solid = 7.44697420e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.68304729
  PBE_energy_eV_per_atom = -4.84680570
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.87193680e-03 eV/atom
  SEM_PBE_liquid = 4.88380059e-03 eV/atom
DH_LMP_raw_PBE = 0.03160885 eV/atom
DH_LMP_PBE = 0.03160885 eV/atom
DH_PBE = 0.03489215 eV/atom
STD_DH_LMP_PBE = 6.90781837e-03 eV/atom
STD_DH_PBE = 8.90555630e-03 eV/atom
COV_DH_PBE_LMP = 5.38280482e-05 (eV/atom)^2
DH_raw_PBE = 0.03489215 eV/atom
MT_PBE = 896.20107533 K
STD_PBE = 117.04421903 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 811.8697060760534
STD_LMP = 34.112021940470456
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

U2 Cl6
1.0
   7.5277811600000000   -0.0118933300000000    0.0000000000000000
  -3.7698878300000001    6.5071194600000002    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.2861303099999999
U Cl
2 6
direct
   0.6666608300000000    0.3296568900000000    0.7500000000000000 U
   0.3340160100000000    0.6636720800000000    0.2500000000000000 U
   0.6099878000000000    0.6981101800000000    0.7500000000000000 Cl
   0.9150164500000000    0.6129256600000000    0.2500000000000000 Cl
   0.3886620600000000    0.3057959800000000    0.2500000000000000 Cl
   0.0837744900000000    0.3877237000000000    0.7500000000000000 Cl
   0.3051304200000000    0.9138637100000000    0.7500000000000000 Cl
   0.6967519300000000    0.0882518100000000    0.2500000000000000 Cl

Returned Output Files

No output files have been received yet.

Job 387699fa-0058-4fa4-a1a3-0dcd3d3f66d7

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files