SLUSCHI Job 695f804c-602e-4ea9-a18a-974a37cbbe85

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.229158 ± 0.0322 eV/atom 22.1104 ± 3.11 kJ/mol of atoms	8.81812e-05 ± 1.29e-05 eV/(atom K) 8.5082 ± 1.25 J/(mol of atoms K)
PBE	0.223226 ± 0.0312 eV/atom 21.538 ± 3.01 kJ/mol of atoms	Inherited from matched uMLIP estimate 8.5082 ± 1.25 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.229158 ± 0.0322 eV/atom 22.1104 ± 3.11 kJ/mol of atoms	8.81812e-05 ± 1.29e-05 eV/(atom K) 8.5082 ± 1.25 J/(mol of atoms K)
R2SCAN	0.256923 ± 0.0364 eV/atom 24.7893 ± 3.51 kJ/mol of atoms	Inherited from matched uMLIP estimate 8.5082 ± 1.25 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:
   0.0000000000000000        0.0000000000000000       -10.807019120000000     
   0.0000000000000000        10.807019120000000        0.0000000000000000     
   10.807019120000000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.807    10.807    10.807    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4   14 total:    22
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.2532454037149894E-002
   0.0000000000000000        9.2532454037149894E-002  -0.0000000000000000     
  -9.2532454037149894E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   16   16   56 total:   88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/695f804c-602e-4ea9-a18a-974a37cbbe85/La4Zr4O14/Dir_lammps
['La', 'Zr', 'O']
elements: ['La', 'Zr', 'O']
counts: [16, 16, 56]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 9350.35089
Pressure trial 2: scale=1.01
Pressure = -25263.9428
Pressure trial 3: scale=1.0050000000000001
Pressure = -8638.8975
Pressure trial 4: scale=1.0000000000000002
Pressure = 9350.79514
Pressure trial 5: scale=1.0025000000000002
Pressure = 322.393296
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 = 20425.599
Pressure trial 2: scale=1.0125000000000002
Pressure = -14847.62802
Pressure trial 3: scale=1.0075000000000003
Pressure = 2208.915888
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=1.0075000000000003
Pressure = 26366.2031
Pressure trial 2: scale=1.0175000000000003
Pressure = -6844.446524
Pressure trial 3: scale=1.0125000000000004
Pressure = 12898.216161
Pressure trial 4: scale=1.0150000000000003
Pressure = 4106.294352
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0150000000000003
Pressure = 33153.25514
Pressure trial 2: scale=1.0250000000000004
Pressure = -191.73575
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 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': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.6079052752366
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 38205.80999
Pressure trial 2: scale=1.0350000000000004
Pressure = 38775.6976
Pressure trial 3: scale=1.0450000000000004
Pressure = 15542.0212
Pressure trial 4: scale=1.0550000000000004
Pressure = -1074.28487
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.647206441348
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0250000000000004
Pressure = 30050.955
Pressure trial 2: scale=1.0350000000000004
Pressure = 16634.6021
Pressure trial 3: scale=1.0450000000000004
Pressure = 9399.56162
Pressure trial 4: scale=1.0550000000000004
Pressure = -4045.123563
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10428.482044728007
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 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0550000000000004
Pressure = -17580.848697
Pressure trial 2: scale=1.0500000000000005
Pressure = -7282.414273
Pressure trial 3: scale=1.0450000000000006
Pressure = 3981.60568
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0450000000000006
Pressure = -3376.490508
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0450000000000006
Pressure = 11138.737624
Pressure trial 2: scale=1.0550000000000006
Pressure = -6835.645635
Pressure trial 3: scale=1.0500000000000007
Pressure = -2901.36094
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0550000000000004
Pressure = 5007.39113
Pressure trial 2: scale=1.0650000000000004
Pressure = -12259.77296
Pressure trial 3: scale=1.0600000000000005
Pressure = -6827.865828
Pressure trial 4: scale=1.0550000000000006
Pressure = -2397.977863
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0550000000000006
Pressure = -877.11864
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0550000000000006
Pressure = -4611.646023
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2598.7187243001786 108.68711155961472
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   2598.7187243001786        108.68711155961472     
 possibilities:
 current fit
           0   2598.7187243001786        108.68711155961472     
 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  -8.943864         0.129889          1010.606420  15.227048            -125.784619    -0.00000083   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -8.872364         0.193650          1506.701545  15.438318            3588.985367    -0.00000101   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -8.750268         0.255673          1989.274245  16.052643            -755.927135    -0.00000160   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2400/1  -8.678176         0.304179          2366.674945  15.975653            10789.752140   -0.00000629   down        1.62263037e-07           solid   solid       solid        0.00000000e+00   2.56144704e-07    Both original halves agree  31100         RESOLVED   
2400/2  -8.549052         0.306326          2383.379750  17.458104            1892.499008    0.00000101    up          8.82277488e-07           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
2400/3  -8.613827         0.311784          2425.851370  16.777260            -6277.010025   -0.00000383   down        8.54617806e-07           solid   solid       solid        4.86543506e-07   3.70952724e-07    Both original halves agree  11300         RESOLVED   
2400/4  -8.628836         0.309435          2407.575560  16.707261            -15289.488532  -0.00000763   down        6.11949301e-07           solid   solid       solid        0.00000000e+00   8.83560097e-07    Both original halves agree  11400         RESOLVED   
2800/1  -8.360163         0.355388          2765.108220  19.690677            3123.238080    0.00000477    up          1.91109120e-05           liquid  liquid      liquid       1.89418755e-05   1.92799485e-05    Both original halves agree  21100         RESOLVED   
2800/2  -8.440091         0.358607          2790.155390  17.917868            8408.767190    0.00000871    up          1.64600654e-05           liquid  liquid      liquid       1.47140496e-05   1.11803267e-05    Both original halves agree  11200         RESOLVED   
2800/3  -8.406530         0.361062          2809.255105  18.695724            8440.504086    0.00000296    up          2.76497109e-05           liquid  liquid      liquid       3.80723012e-05   1.72271207e-05    Both original halves agree  11300         RESOLVED   
2800/4  -8.396066         0.358220          2787.150160  18.749275            6488.324948    0.00000671    up          4.69901890e-05           liquid  liquid      liquid       3.01130322e-05   6.38673458e-05    Both original halves agree  11400         RESOLVED   
500/1   -9.011974         0.065168          507.043444   14.973339            -270.170817    -0.00000030   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    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 (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/695f804c-602e-4ea9-a18a-974a37cbbe85/La4Zr4O14/Dir_lammps/cost_table.out
Collected 47 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 47
Total wall time                 = 8:23:09
Total seconds                  = 30189
Total GPU hours                = 8.39
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2598.7187243001786
STD_LMP = 108.68711155961472
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -8.61534872
  PBE_energy_eV_per_atom = -8.66504185
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.85708539e-02 eV/atom
  SEM_PBE_solid = 2.77259967e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -8.38619048
  PBE_energy_eV_per_atom = -8.44181614
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.48815239e-02 eV/atom
  SEM_PBE_liquid = 1.43774852e-02 eV/atom
DH_LMP_raw_PBE = 0.22915824 eV/atom
DH_LMP_PBE = 0.22915824 eV/atom
DH_PBE = 0.22322572 eV/atom
STD_DH_LMP_PBE = 3.22141808e-02 eV/atom
STD_DH_PBE = 3.12320825e-02 eV/atom
COV_DH_PBE_LMP = 1.00508329e-03 (eV/atom)^2
DH_raw_PBE = 0.22322572 eV/atom
MT_PBE = 2531.44226602 K
STD_PBE = 107.10146474 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.7187243001786
STD_LMP = 108.68711155961472
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.61534872
  R2SCAN_energy_eV_per_atom = -16.67642676
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.85708539e-02 eV/atom
  SEM_R2SCAN_solid = 3.20438878e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.38619048
  R2SCAN_energy_eV_per_atom = -16.41950371
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.48815239e-02 eV/atom
  SEM_R2SCAN_liquid = 1.73031808e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.22915824 eV/atom
DH_LMP_R2SCAN = 0.22915824 eV/atom
DH_R2SCAN = 0.25692305 eV/atom
STD_DH_LMP_R2SCAN = 3.22141808e-02 eV/atom
STD_DH_R2SCAN = 3.64171774e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.17108189e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.25692305 eV/atom
MT_R2SCAN = 2913.57950372 K
STD_R2SCAN = 124.32460778 K
=== DFT corrections end ===

Submitted POSCAR

La4 Zr4 O14
1.0
  -0.0000000000000000    5.4035095599999998    5.4035095599999998
   5.4035095599999998    0.0000000000000000    5.4035095599999998
   5.4035095599999998    5.4035095599999998   -0.0000000000000000
La Zr O
4 4 14
direct
   0.6250000000000000    0.6250000000000000    0.1250000000000000 La
   0.6250000000000000    0.1250000000000000    0.6250000000000000 La
   0.1250000000000000    0.6250000000000000    0.6250000000000000 La
   0.6250000000000000    0.6250000000000000    0.6250000000000000 La
   0.1250000000000000    0.1250000000000000    0.6250000000000000 Zr
   0.1250000000000000    0.6250000000000000    0.1250000000000000 Zr
   0.6250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Zr
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O
   0.5000000000000000    0.5000000000000000    0.5000000000000000 O
   0.0430924700000000    0.4569075300000000    0.0430924700000000 O
   0.7930924700000000    0.2069075300000000    0.7930924700000000 O
   0.0430924700000000    0.0430924700000000    0.4569075300000000 O
   0.4569075300000000    0.0430924700000000    0.0430924700000000 O
   0.0430924700000000    0.4569075300000000    0.4569075300000000 O
   0.4569075300000000    0.4569075300000000    0.0430924700000000 O
   0.4569075300000000    0.0430924700000000    0.4569075300000000 O
   0.2069075300000000    0.7930924700000000    0.7930924700000000 O
   0.7930924700000000    0.2069075300000000    0.2069075300000000 O
   0.2069075300000000    0.7930924700000000    0.2069075300000000 O
   0.7930924700000000    0.7930924700000000    0.2069075300000000 O
   0.2069075300000000    0.2069075300000000    0.7930924700000000 O

Returned Output Files

No output files have been received yet.

Job 695f804c-602e-4ea9-a18a-974a37cbbe85

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files