SLUSCHI Job 87c917c7-15f7-46af-bff3-538b13cb2b01

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.108616 ± 0.00668 eV/atom 10.4799 ± 0.645 kJ/mol of atoms	0.000115896 ± 8.3e-06 eV/(atom K) 11.1822 ± 0.801 J/(mol of atoms K)
PBE	0.111818 ± 0.00661 eV/atom 10.7888 ± 0.638 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.1822 ± 0.801 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.108616 ± 0.00668 eV/atom 10.4799 ± 0.645 kJ/mol of atoms	0.000115896 ± 8.3e-06 eV/(atom K) 11.1822 ± 0.801 J/(mol of atoms K)
R2SCAN	0.129596 ± 0.00754 eV/atom 12.5041 ± 0.728 kJ/mol of atoms	Inherited from matched uMLIP estimate 11.1822 ± 0.801 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:
  -4.5626879999999996        6.4526120000000002       -7.9028039999999997     
  -9.1253720000000005       -6.4526120000000002       -3.9999999970063982E-006
  -4.5626879999999996        6.4526120000000002        7.9028039999999997     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.176    11.176    11.176    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -3.6528167390066146E-002  -7.3056371757575594E-002  -3.6528204367509441E-002
   5.1658672331042675E-002  -5.1658681901504230E-002   5.1658646184028587E-002
  -6.3268682862437184E-002   0.0000000000000000        6.3268682862437184E-002
In SUPER-cell, number of atoms:   32   32 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/87c917c7-15f7-46af-bff3-538b13cb2b01/NaCl/Dir_lammps
['Na', 'Cl']
elements: ['Na', 'Cl']
counts: [32, 32]
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 = 24852.2901
Pressure trial 2: scale=1.01
Pressure = 17596.5048
Pressure trial 3: scale=1.02
Pressure = 11194.28828
Pressure trial 4: scale=1.03
Pressure = 5656.91278
Pressure trial 5: scale=1.04
Pressure = 720.100558
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=1.04
Pressure = 21613.3867
Pressure trial 2: scale=1.05
Pressure = 15743.80486
Pressure trial 3: scale=1.06
Pressure = 12265.006999
Pressure trial 4: scale=1.07
Pressure = 9944.80127
Pressure trial 5: scale=1.08
Pressure = 6875.89228
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 3508.2121769339901
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=1.04
Pressure = 11318.7525
Pressure trial 2: scale=1.05
Pressure = 7545.246128
Pressure trial 3: scale=1.06
Pressure = 4190.34589
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 3485.7389289925318
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=1.06
Pressure = 10632.42022
Pressure trial 2: scale=1.07
Pressure = 6857.86388
Pressure trial 3: scale=1.08
Pressure = 5535.44371
Pressure trial 4: scale=1.09
Pressure = 3148.440964
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 1, 'solid': 3}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 884.63501600000006 2784.0373920148372
500 1 0 1
750 1 0 1
875 1 0 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
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=1.09
Pressure = 1134.997165
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.09
Pressure = 2428.005334
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.09
Pressure = 494.208773
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
1000, 1000, 4
Adaptive temp step = 100
1000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/2, step_param=1100
Pressure trial 1: scale=1.08
Pressure = 6781.93744
Pressure trial 2: scale=1.09
Pressure = 6121.297634
Pressure trial 3: scale=1.1
Pressure = 2778.85618
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/3, step_param=1200
Pressure trial 1: scale=1.1
Pressure = 2313.467922
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/4, step_param=1300
Pressure trial 1: scale=1.1
Pressure = 2101.94548
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 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': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 937.19045148397197 34.423669648126953
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
 current fit
           1   937.19045148397197        34.423669648126953     
 possibilities:
 current fit
           0   937.19045148397197        34.423669648126953     
 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  -3.117059         0.129091          1006.553881  33.636014            1346.403866   0.00000481    up          5.85636511e-05      P1 (1)  liquid  liquid      liquid       5.79499265e-05   5.91773757e-05    Both original halves agree  21100         RESOLVED   
1000/2  -3.122807         0.128140          999.136357   32.747866            2533.647130   0.00000190    up          5.14932393e-05      P1 (1)  liquid  liquid      liquid       4.09530875e-05   3.22373611e-05    Both original halves agree  11200         RESOLVED   
1000/3  -3.121964         0.127786          996.382436   31.716059            3870.680192   0.00000613    up          7.37611505e-05      P1 (1)  liquid  liquid      liquid       9.46340065e-05   5.28882945e-05    Both original halves agree  11300         RESOLVED   
1000/4  -3.117624         0.125774          980.692469   32.498979            3421.606579   0.00000360    up          4.66812529e-05      P1 (1)  liquid  liquid      liquid       4.55194929e-05   4.78430130e-05    Both original halves agree  11400         RESOLVED   
500/1   -3.315778         0.063123          492.189709   24.636616            1441.455256   -0.00000065   down        9.55590768e-08      P1 (1)  solid   solid       solid        8.61543858e-08   1.04963768e-07    Both original halves agree  11100         RESOLVED   
750/1   -3.273068         0.096754          754.417541   26.093394            50.961079     -0.00000172   down        0.00000000e+00              solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/1   -3.230818         0.115457          900.248439   28.227677            -3632.365970  -0.00000489   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
875/2   -3.219531         0.113333          883.686902   28.903517            -4778.856894  -0.00000500   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
875/3   -3.232172         0.113347          883.795037   28.031212            -3288.892027  -0.00000439   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
875/4   -3.222007         0.113411          884.295620   28.573840            -5021.543520  -0.00000385   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 4, 'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/87c917c7-15f7-46af-bff3-538b13cb2b01/NaCl/Dir_lammps/cost_table.out
Collected 35 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 35
Total wall time                 = 1:44:00
Total seconds                  = 6240
Total GPU hours                = 1.73
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 937.190451483972
STD_LMP = 34.42366964812695
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.23108811
  PBE_energy_eV_per_atom = -3.23040505
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 5.80608480e-03 eV/atom
  SEM_PBE_solid = 5.85103703e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.12247162
  PBE_energy_eV_per_atom = -3.11858740
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 3.30443513e-03 eV/atom
  SEM_PBE_liquid = 3.06942971e-03 eV/atom
DH_LMP_raw_PBE = 0.10861648 eV/atom
DH_LMP_PBE = 0.10861648 eV/atom
DH_PBE = 0.11181765 eV/atom
STD_DH_LMP_PBE = 6.68056227e-03 eV/atom
STD_DH_PBE = 6.60727122e-03 eV/atom
COV_DH_PBE_LMP = 4.37177128e-05 (eV/atom)^2
DH_raw_PBE = 0.11181765 eV/atom
MT_PBE = 964.81149153 K
STD_PBE = 36.41534118 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 937.190451483972
STD_LMP = 34.42366964812695
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.23108811
  R2SCAN_energy_eV_per_atom = -6.69069476
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 5.80608480e-03 eV/atom
  SEM_R2SCAN_solid = 6.79497613e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.12247162
  R2SCAN_energy_eV_per_atom = -6.56109920
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 3.30443513e-03 eV/atom
  SEM_R2SCAN_liquid = 3.27236261e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.10861648 eV/atom
DH_LMP_R2SCAN = 0.10861648 eV/atom
DH_R2SCAN = 0.12959556 eV/atom
STD_DH_LMP_R2SCAN = 6.68056227e-03 eV/atom
STD_DH_R2SCAN = 7.54188688e-03 eV/atom
COV_DH_R2SCAN_LMP = 5.01933976e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.12959556 eV/atom
MT_R2SCAN = 1118.20707320 K
STD_R2SCAN = 41.64764636 K
=== DFT corrections end ===

Submitted POSCAR

Na1 Cl1
1.0
   3.4220150000000000    0.0000000000000000    1.9757019999999992
   1.1406710000000000    3.2263060000000001    1.9757019999999992
   0.0000000000000000    0.0000000000000000    3.9514019999999999
Na Cl
1 1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Na
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Cl

Returned Output Files

No output files have been received yet.

Job 87c917c7-15f7-46af-bff3-538b13cb2b01

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files