SLUSCHI Job b75f8dac-7a36-4ca0-8568-3245e0f8c4f5

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	— eV/atom — kJ/mol of atoms	— eV/(atom K) — J/(mol of atoms K)
PBE	— eV/atom — kJ/mol of atoms	— eV/(atom K) — 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]
14.7917 ± 0.107	14.7135 ± 0.0986	-0.0782129 ± 0.138

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:
   7.8164248699999996        0.0000000000000000        5.5270469799999997     
  -3.9082124399999998        6.7692221300000002        5.5270469799999997     
  -3.9082124299999998       -6.7692221300000002        5.5270479999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
     9.573     9.573     9.573    90.000    90.000    90.000
In UNIT-cell, number of atoms:   24    8 total:    32
Inverse Matrix is:
   8.5290487436347456E-002  -4.2645239783147965E-002  -4.2645239783147965E-002
   4.6067753610143539E-009   7.3863735144499842E-002  -7.3863726119945308E-002
   6.0309477019880722E-002   6.0309477019880722E-002   6.0309477019880722E-002
In SUPER-cell, number of atoms:   48   16 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/b75f8dac-7a36-4ca0-8568-3245e0f8c4f5/Cu24As8/Dir_lammps
['Cu', 'As']
elements: ['Cu', 'As']
counts: [48, 16]
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 = 23577.7052
Pressure trial 2: scale=1.01
Pressure = -2139.064768
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 = 20217.6372
Pressure trial 2: scale=1.02
Pressure = -330.909582
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 3497.8098617786932
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 = 11922.83661
Pressure trial 2: scale=1.02
Pressure = -7507.80259
Pressure trial 3: scale=1.0150000000000001
Pressure = -1008.132278
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 3483.7290093199649
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=1.0150000000000001
Pressure = -123.113255
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 3489.4641697229085
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=1.0150000000000001
Pressure = -1173.258426
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.0150000000000001
Pressure = -924.396111
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.0150000000000001
Pressure = -1282.017949
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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=1.0150000000000001
Pressure = 2290.40099
Production: at most 8 blocks of 10000 steps, including the first
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=1.0150000000000001
Pressure = 7641.257673
Pressure trial 2: scale=1.0250000000000001
Pressure = -8992.411632
Pressure trial 3: scale=1.0200000000000002
Pressure = 815.242824
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=1.0200000000000002
Pressure = -4491.806752
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': 8, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 749.62853755200001 2089.3700503202772
500 1 0 1
750 1 3 4
875 0 4 4
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/1, step_param=1000
Pressure trial 1: scale=1.0150000000000001
Pressure = -4504.935728
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
625, 625, 1
Adaptive temp step = 100
625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 11 trajectories
Wrote phase_pred.csv: {'liquid': 8, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 613.86670786225500 194.70179221611022
500 1 0 1
625 1 0 1
750 1 3 4
875 0 4 4
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/2, step_param=1100
Pressure trial 1: scale=1.0150000000000001
Pressure = -7784.20169
Pressure trial 2: scale=1.0100000000000002
Pressure = 2771.459121
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/3, step_param=1200
Pressure trial 1: scale=1.0100000000000002
Pressure = -241.228728
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/4, step_param=1300
Pressure trial 1: scale=1.0100000000000002
Pressure = 5814.17381
Pressure trial 2: scale=1.0200000000000002
Pressure = -15174.86397
Pressure trial 3: scale=1.0150000000000003
Pressure = -5996.33346
Pressure trial 4: scale=1.0100000000000005
Pressure = 4987.21133
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
625, 625, 4
Adaptive temp step = 100
625 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'liquid': 8, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 724.57216848241558 33.317842336438758
500 1 0 1
625 4 0 4
750 1 3 4
875 0 4 4
1000 0 1 1
 current fit
           1   724.57216848241558        33.317842336438758     
 possibilities:
 current fit
           0   724.57216848241558        33.317842336438758     
 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  -3.978925         0.131596          1026.086468  15.238211            -1644.591090  -0.00000023   down        2.32662506e-05      P1 (1)  liquid  liquid      liquid       2.91212768e-05   1.00573220e-05    Both original halves agree  11100         RESOLVED   
500/1   -4.120980         0.063443          494.683252   14.651866            1135.348285   -0.00000135   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
625/1   -4.079436         0.081063          632.070949   14.610923            4024.799350   -0.00000216   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
625/2   -4.074342         0.078773          614.209659   14.738162            1411.308845   -0.00000168   down        8.17731055e-07      P1 (1)  solid   solid       solid        1.21166662e-08   1.32452922e-06    Both original halves agree  11200         RESOLVED   
625/3   -4.056905         0.079686          621.328679   14.656160            -2535.961478  0.00000056    up          1.96632552e-06      P1 (1)  solid   solid       solid        1.90789182e-06   2.02475921e-06    Both original halves agree  11300         RESOLVED   
625/4   -4.066446         0.078889          615.115781   15.000531            -4366.112176  -0.00000041   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
750/1   -4.029044         0.094783          739.045630   14.781840            -201.053658   -0.00000000   down        1.18544641e-06      P1 (1)  solid   solid       solid        2.87295680e-06   0.00000000e+00    Both original halves agree  71100         RESOLVED   
750/2   -4.030157         0.094858          739.628526   14.648027            7685.531903   0.00000049    up          1.66764707e-05      P1 (1)  liquid  liquid      liquid       1.07349408e-05   1.88210279e-05    Both original halves agree  21200         RESOLVED   
750/3   -4.021175         0.095030          740.971396   14.926039            -1876.727083  0.00000033    up          1.15222533e-05      P1 (1)  liquid  liquid      liquid       1.20568568e-05   1.09876498e-05    Both original halves agree  41300         RESOLVED   
750/4   -4.027272         0.094566          737.358835   14.705682            5567.506234   0.00000029    up          9.27913958e-06      P1 (1)  liquid  liquid      liquid       1.05435742e-05   8.01470499e-06    Both original halves agree  21400         RESOLVED   
875/1   -4.006922         0.112588          877.878454   14.984641            -785.048392   -0.00000056   down        1.84813757e-05      P1 (1)  liquid  liquid      liquid       1.66222790e-05   2.03404724e-05    Both original halves agree  21100         RESOLVED   
875/2   -3.990264         0.109619          854.730032   15.130053            -7309.802545  0.00000143    up          3.25468954e-05      P1 (1)  liquid  liquid      liquid       3.81366618e-05   2.69571290e-05    Both original halves agree  11200         RESOLVED   
875/3   -4.001138         0.113679          886.384277   14.851594            4645.250378   0.00000109    up          1.53732529e-05      P1 (1)  liquid  liquid      liquid       1.52218151e-05   1.55246907e-05    Both original halves agree  11300         RESOLVED   
875/4   -3.999423         0.111059          865.953644   15.068630            -560.455588   0.00000042    up          2.31016137e-05      P1 (1)  liquid  liquid      liquid       2.23776341e-05   2.23743660e-05    Both original halves agree  31400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'liquid': 8, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/b75f8dac-7a36-4ca0-8568-3245e0f8c4f5/Cu24As8/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 38
Total wall time                 = 2:57:23
Total seconds                  = 10643
Total GPU hours                = 2.96
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 724.5721684824156
STD_LMP = 33.31784233643876
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 = 724.5721684824156
STD_LMP = 33.31784233643876
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

Cu24 As8
1.0
   7.8164248699999996    0.0000000000000000   -2.7635239999999999
  -3.9082124399999998    6.7692221300000002   -2.7635239999999999
  -0.0000000000000000   -0.0000000000000000    8.2905709800000000
Cu As
24 8
direct
   0.6995254600000000    0.3508020300000000    0.7860828100000000 Cu
   0.1491979700000000    0.8487234299999999    0.4352787800000000 Cu
   0.7139171900000000    0.0647212200000000    0.9134426500000000 Cu
   0.8004745400000000    0.5865573500000000    0.6512765700000001 Cu
   0.5865573500000000    0.6512765700000001    0.8004745400000000 Cu
   0.6512765700000001    0.8004745400000000    0.5865573500000000 Cu
   0.1995254600000000    0.2860828100000000    0.8508020300000000 Cu
   0.9352797800000000    0.3487234300000000    0.6491979700000000 Cu
   0.3004745400000000    0.1512765700000000    0.0865573500000000 Cu
   0.8487234299999999    0.4352787800000000    0.1491979700000000 Cu
   0.7860828100000000    0.6995254600000000    0.3508020300000000 Cu
   0.3508020300000000    0.7860828100000000    0.6995254600000000 Cu
   0.9134426500000000    0.7139171900000000    0.0647212200000000 Cu
   0.0647212200000000    0.9134426500000000    0.7139171900000000 Cu
   0.4352787800000000    0.1491979700000000    0.8487234299999999 Cu
   0.2139171900000000    0.4134426500000000    0.5647202200000000 Cu
   0.6491979700000000    0.9352797800000000    0.3487234300000000 Cu
   0.2860828100000000    0.8508020300000000    0.1995254600000000 Cu
   0.4134426500000000    0.5647202200000000    0.2139171900000000 Cu
   0.3487234300000000    0.6491979700000000    0.9352797800000000 Cu
   0.8508020300000000    0.1995254600000000    0.2860828100000000 Cu
   0.0865573500000000    0.3004745400000000    0.1512765700000000 Cu
   0.1512765700000000    0.0865573500000000    0.3004745400000000 Cu
   0.5647202200000000    0.2139171900000000    0.4134426500000000 Cu
   0.4333782600000000    0.4333782600000000    0.4333782600000000 As
   0.5666217400000000    0.5000000000000000    0.0000000000000000 As
   0.5000000000000000    0.0000000000000000    0.5666217400000000 As
   0.0000000000000000    0.5666217400000000    0.5000000000000000 As
   0.5000000000000000    0.0000000000000000    0.0666217400000000 As
   0.0000000000000000    0.0666217400000000    0.5000000000000000 As
   0.0666217400000000    0.5000000000000000    0.0000000000000000 As
   0.9333782600000000    0.9333782600000000    0.9333782600000000 As

Returned Output Files

No output files have been received yet.

Job b75f8dac-7a36-4ca0-8568-3245e0f8c4f5

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files