SLUSCHI Job ad1f993f-b04b-4cc2-bc75-ee04b4351c8f

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.771644 ± 0.00865 eV/atom 74.4523 ± 0.835 kJ/mol of atoms	0.000226999 ± 7.6e-06 eV/(atom K) 21.9021 ± 0.734 J/(mol of atoms K)
PBE	0.736219 ± 0.00808 eV/atom 71.0344 ± 0.78 kJ/mol of atoms	Inherited from matched uMLIP estimate 21.9021 ± 0.734 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.771644 ± 0.00865 eV/atom 74.4523 ± 0.835 kJ/mol of atoms	0.000226999 ± 7.6e-06 eV/(atom K) 21.9021 ± 0.734 J/(mol of atoms K)
R2SCAN	0.761767 ± 0.00848 eV/atom 73.4994 ± 0.818 kJ/mol of atoms	Inherited from matched uMLIP estimate 21.9021 ± 0.734 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       -10.657164180000001     
  -7.9188089700000006        8.2294698799999999        0.0000000000000000     
   7.9188180300000006        8.2294699300000005        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.657    11.421    11.421    87.796    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000       -6.3140772480489937E-002   6.3140772096863931E-002
   0.0000000000000000        6.0757289570244725E-002   6.0757220057213679E-002
  -9.3833592418203687E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   45   90 total:  135
POSCAR_STRCT atoms = 135
Accepted radius = 11 with 135 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/ad1f993f-b04b-4cc2-bc75-ee04b4351c8f/ZrB2/Dir_lammps
['Zr', 'B']
elements: ['Zr', 'B']
counts: [45, 90]
solid atom IDs: 1:135
liquid atom IDs: 136:270
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 = -3608.59015
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=1.0
Pressure = 23149.954
Pressure trial 2: scale=1.01
Pressure = -35913.3297
Pressure trial 3: scale=1.0050000000000001
Pressure = -7457.50082
Pressure trial 4: scale=1.0000000000000002
Pressure = 23149.9513
Pressure trial 5: scale=1.0025000000000002
Pressure = 7455.21167
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=1.0025000000000002
Pressure = 37317.8071
Pressure trial 2: scale=1.0125000000000002
Pressure = -21224.27788
Pressure trial 3: scale=1.0075000000000003
Pressure = 5984.0903
Pressure trial 4: scale=1.0100000000000002
Pressure = -7538.93595
Pressure trial 5: scale=1.0087500000000003
Pressure = -702.898738
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=1.0087500000000003
Pressure = 94344.144
Pressure trial 2: scale=1.0187500000000003
Pressure = 25861.49597
Pressure trial 3: scale=1.0287500000000003
Pressure = 6704.29303
Pressure trial 4: scale=1.0387500000000003
Pressure = -45688.9314
Pressure trial 5: scale=1.0337500000000004
Pressure = -25816.56912
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 6620.5829679673734
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=1.0337500000000004
Pressure = 71119.5962
Pressure trial 2: scale=1.0437500000000004
Pressure = 23507.5259
Pressure trial 3: scale=1.0537500000000004
Pressure = -11894.35011
Pressure trial 4: scale=1.0487500000000005
Pressure = 1165.857
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9713.5227013647745
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0487500000000005
Pressure = 44174.8541
Pressure trial 2: scale=1.0587500000000005
Pressure = 1632.45031
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 3600 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14259.946899469318
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0587500000000005
Pressure = -12717.368195
Pressure trial 2: scale=1.0537500000000006
Pressure = 11443.4329
Pressure trial 3: scale=1.0562500000000006
Pressure = 2340.595355
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13770.946286212233
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0562500000000006
Pressure = 205.856824
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0562500000000006
Pressure = -2444.61589
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0562500000000006
Pressure = 4223.18639
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=1100
Pressure trial 1: scale=1.0587500000000005
Pressure = 10322.30393
Pressure trial 2: scale=1.0687500000000005
Pressure = -16327.025096
Pressure trial 3: scale=1.0637500000000006
Pressure = -7774.67153
Pressure trial 4: scale=1.0587500000000007
Pressure = -2980.88227
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0587500000000007
Pressure = 7527.805628
Pressure trial 2: scale=1.0687500000000008
Pressure = -21415.81302
Pressure trial 3: scale=1.0637500000000009
Pressure = 5296.15397
Pressure trial 4: scale=1.0662500000000008
Pressure = -10787.59359
Pressure trial 5: scale=1.0650000000000008
Pressure = -2191.83985
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0650000000000008
Pressure = -10890.216612
Pressure trial 2: scale=1.060000000000001
Pressure = 8104.54812
Pressure trial 3: scale=1.0625000000000009
Pressure = -1425.27256
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3399.3235160534732 107.28071052123143
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3399.3235160534732        107.28071052123143     
 possibilities:
 current fit
           0   3399.3235160534732        107.28071052123143     
 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  -8.153415         0.126988          986.073180   10.554002            4826.678830    0.00000018    up          0.00000000e+00           solid   solid       solid        0.00000000e+00   1.91556501e-09    Both original halves agree  11100         RESOLVED   
1500/1  -8.083036         0.193348          1501.369040  10.721201            116.875116     -0.00000026   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   1.65263346e-08    Both original halves agree  11100         RESOLVED   
2000/1  -8.018554         0.257876          2002.431580  10.719288            29885.734800   -0.00001838   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -7.697487         0.364940          2833.790705  11.625855            -21937.415150  -0.00001311   down        1.11576147e-06           solid   solid       solid        0.00000000e+00   2.26649995e-06    Both original halves agree  21100         RESOLVED   
3200/1  -7.729824         0.409555          3180.235270  11.569183            -17042.521105  -0.00000620   down        0.00000000e+00           solid   solid       solid        1.88141999e-09   0.00000000e+00    Both original halves agree  71100         RESOLVED   
3200/2  -7.757740         0.413589          3211.556600  11.372484            9972.459625    -0.00001285   down        0.00000000e+00           solid   solid       solid        1.84695168e-08   0.00000000e+00    Both original halves agree  41200         RESOLVED   
3200/3  -7.711258         0.413308          3209.374925  11.521695            -3036.723943   -0.00000816   down        3.43230440e-07           solid   solid       solid        0.00000000e+00   7.15459230e-07    Both original halves agree  41300         RESOLVED   
3200/4  -7.729179         0.413494          3210.820775  11.436337            428.055280     -0.00001420   down        6.44542330e-07           solid   solid       solid        6.50816480e-08   1.22400301e-06    Both original halves agree  31400         RESOLVED   
3600/1  -7.013915         0.459070          3564.720215  13.156750            34990.993950   0.00001756    up          4.05754422e-05           liquid  liquid      liquid       3.02195482e-05   5.09313361e-05    Both original halves agree  21100         RESOLVED   
3600/2  -6.937634         0.464914          3610.104375  13.947131            -5108.583520   0.00001106    up          7.65916367e-05           liquid  liquid      liquid       6.99624072e-05   8.32208663e-05    Both original halves agree  41200         RESOLVED   
3600/3  -7.009334         0.452737          3515.547500  13.237276            27910.861235   0.00001709    up          6.12514940e-05           liquid  liquid      liquid       4.69985780e-05   7.55044099e-05    Both original halves agree  21300         RESOLVED   
3600/4  -6.988097         0.461922          3586.872145  13.464220            14136.834701   0.00001658    up          5.99055560e-05           liquid  liquid      liquid       5.19747703e-05   6.78363417e-05    Both original halves agree  21400         RESOLVED   
500/1   -8.223520         0.064854          503.595411   10.419137            1519.815560    -0.00000013   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 13 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/ad1f993f-b04b-4cc2-bc75-ee04b4351c8f/ZrB2/Dir_lammps/cost_table.out
Collected 53 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 53
Total wall time                 = 31:59:30
Total seconds                  = 115170
Total GPU hours                = 31.99
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3399.323516053473
STD_LMP = 107.28071052123143
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.74165250
  PBE_energy_eV_per_atom = -7.77967218
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 5.08175739e-03 eV/atom
  SEM_PBE_solid = 5.22970576e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.97000833
  PBE_energy_eV_per_atom = -7.04345282
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 7.00315356e-03 eV/atom
  SEM_PBE_liquid = 6.16190854e-03 eV/atom
DH_LMP_raw_PBE = 0.77164417 eV/atom
DH_LMP_PBE = 0.77164417 eV/atom
DH_PBE = 0.73621936 eV/atom
STD_DH_LMP_PBE = 8.65265381e-03 eV/atom
STD_DH_PBE = 8.08201331e-03 eV/atom
COV_DH_PBE_LMP = 6.93543024e-05 (eV/atom)^2
DH_raw_PBE = 0.73621936 eV/atom
MT_PBE = 3243.26663222 K
STD_PBE = 102.46273673 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3399.323516053473
STD_LMP = 107.28071052123143
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.74165250
  R2SCAN_energy_eV_per_atom = -12.98787479
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 5.08175739e-03 eV/atom
  SEM_R2SCAN_solid = 5.37680705e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -6.97000833
  R2SCAN_energy_eV_per_atom = -12.22610747
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 7.00315356e-03 eV/atom
  SEM_R2SCAN_liquid = 6.55646307e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.77164417 eV/atom
DH_LMP_R2SCAN = 0.77164417 eV/atom
DH_R2SCAN = 0.76176732 eV/atom
STD_DH_LMP_R2SCAN = 8.65265381e-03 eV/atom
STD_DH_R2SCAN = 8.47922533e-03 eV/atom
COV_DH_R2SCAN_LMP = 7.28100006e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.76176732 eV/atom
MT_R2SCAN = 3355.81306928 K
STD_R2SCAN = 106.00876119 K
=== DFT corrections end ===

Submitted POSCAR

Zr1 B2
1.0
   3.1675254000000002    0.0000000100000000    0.0000000000000000
  -1.5837611899999999    2.7431566300000001    0.0000000000000000
   0.0000000000000000   -0.0000000000000000    3.5523880600000002
Zr B
1 2
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.

Job ad1f993f-b04b-4cc2-bc75-ee04b4351c8f

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files