SLUSCHI Job 73790d16-bf2a-40d5-863c-57c4e908c744

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.180322 ± 0.0182 eV/atom 17.3985 ± 1.76 kJ/mol of atoms	4.74794e-05 ± 4.97e-06 eV/(atom K) 4.58107 ± 0.479 J/(mol of atoms K)
PBE	0.173207 ± 0.0171 eV/atom 16.7119 ± 1.65 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.58107 ± 0.479 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.180322 ± 0.0182 eV/atom 17.3985 ± 1.76 kJ/mol of atoms	4.74794e-05 ± 4.97e-06 eV/(atom K) 4.58107 ± 0.479 J/(mol of atoms K)
R2SCAN	0.195762 ± 0.0204 eV/atom 18.8882 ± 1.97 kJ/mol of atoms	Inherited from matched uMLIP estimate 4.58107 ± 0.479 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]
16.384 ± 0.25	16.923 ± 0.178	0.539053 ± 0.303

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        0.0000000000000000       -13.867852839999999     
   9.9852944200000007        9.9852944200000007        0.0000000000000000     
   9.9852944200000007       -9.9852944200000007        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.868    14.121    14.121    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
   0.0000000000000000        5.0073636186282827E-002   5.0073636186282827E-002
   0.0000000000000000        5.0073636186282827E-002  -5.0073636186282827E-002
  -7.2109216295952572E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   64  128 total:  192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/73790d16-bf2a-40d5-863c-57c4e908c744/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [64, 128]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 = 17375.57469
Pressure trial 2: scale=1.01
Pressure = 9877.05153
Pressure trial 3: scale=1.02
Pressure = -127.30047
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=1.02
Pressure = 3589.03773
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=1.02
Pressure = -4229.03521
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=1.02
Pressure = 633.63116
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 6627.3852191897404
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=1.02
Pressure = 10409.476491
Pressure trial 2: scale=1.03
Pressure = 7416.07894
Pressure trial 3: scale=1.04
Pressure = -7615.688998
Pressure trial 4: scale=1.0350000000000001
Pressure = -1494.11671
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 9729.0590524079616
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=1.0350000000000001
Pressure = 4197.84627
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 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': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12753.421785976221
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=1000
Pressure trial 1: scale=1.0350000000000001
Pressure = 11672.47106
Pressure trial 2: scale=1.0450000000000002
Pressure = 8507.34824
Pressure trial 3: scale=1.0550000000000002
Pressure = 853.41616
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
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
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17722.796917219075
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=1000
Pressure trial 1: scale=1.0550000000000002
Pressure = 1529.19021
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17739.811829862025
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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=1.0350000000000001
Pressure = -661.57402
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=1200
Pressure trial 1: scale=1.0350000000000001
Pressure = 10423.28386
Pressure trial 2: scale=1.0450000000000002
Pressure = 309.541922
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=1300
Pressure trial 1: scale=1.0450000000000002
Pressure = -68.81494
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=1100
Pressure trial 1: scale=1.0550000000000002
Pressure = -1113.633672
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=1200
Pressure trial 1: scale=1.0550000000000002
Pressure = -626.76834
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=1300
Pressure trial 1: scale=1.0550000000000002
Pressure = -4515.752774
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3797.9014789673452 105.52524829964271
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.9014789673452        105.52524829964271     
 possibilities:
 current fit
           0   3797.9014789673452        105.52524829964271     
 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  -7.779414         0.129104          1001.400894  16.129720            -3756.738527  -0.00000003   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -7.634906         0.192562          1493.612295  15.876663            -422.430330   0.00000018    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   9.32760044e-08    Both original halves agree  11100         RESOLVED   
2000/1  -7.567428         0.257672          1998.645210  15.376741            1998.823364   -0.00000205   down        2.98978087e-07      P1 (1)  solid   solid       solid        4.67383075e-08   4.76825042e-07    Both original halves agree  11100         RESOLVED   
2800/1  -7.445522         0.360138          2793.421100  16.221624            -912.983401   -0.00000296   down        1.07577320e-07      P1 (1)  solid   solid       solid        7.65124041e-08   1.08949454e-07    Both original halves agree  11100         RESOLVED   
3600/1  -7.291313         0.464056          3599.470805  16.229011            1874.242794   -0.00000075   down        1.28031681e-06      P1 (1)  solid   solid       solid        1.31867482e-06   1.24195879e-06    Both original halves agree  61100         RESOLVED   
3600/2  -7.275697         0.463443          3594.708925  17.233130            1081.479961   -0.00000122   down        2.09065438e-06      P1 (1)  solid   solid       solid        2.57840537e-06   1.60290340e-06    Both original halves agree  41200         RESOLVED   
3600/3  -7.319853         0.461747          3581.557115  15.794033            2867.065002   -0.00000744   down        3.14940808e-08      P1 (1)  solid   solid       solid        0.00000000e+00   2.62279133e-07    Both original halves agree  21300         RESOLVED   
3600/4  -7.285928         0.466554          3618.839145  16.457555            -2284.158795  -0.00000083   down        7.61172328e-07      P1 (1)  solid   solid       solid        1.20928142e-06   3.13063234e-07    Both original halves agree  41400         RESOLVED   
4000/1  -7.124237         0.512676          3976.590625  16.897145            -2939.304602  0.00000237    up          2.28867757e-05      P1 (1)  liquid  liquid      liquid       1.11181817e-05   3.46553696e-05    Both original halves agree  11100         RESOLVED   
4000/2  -7.071249         0.509209          3949.699590  17.163684            -940.756435   -0.00000468   down        1.74414322e-05      P1 (1)  liquid  liquid      liquid       1.53387974e-05   1.95440670e-05    Both original halves agree  11200         RESOLVED   
4000/3  -7.073227         0.517356          4012.893680  17.208310            -4061.056365  0.00000116    up          1.91272622e-05      P1 (1)  liquid  liquid      liquid       1.87238178e-05   1.95307066e-05    Both original halves agree  11300         RESOLVED   
4000/4  -7.114348         0.518308          4020.274995  16.835346            -299.437287   -0.00000193   down        2.95300605e-05      P1 (1)  liquid  liquid      liquid       2.11773720e-05   3.78827491e-05    Both original halves agree  11400         RESOLVED   
4400/1  -6.884345         0.557743          4326.152100  17.230139            -149.192161   0.00000596    up          6.73881103e-05      P1 (1)  liquid  liquid      liquid       6.18965287e-05   7.28796919e-05    Both original halves agree  11100         RESOLVED   
500/1   -7.844188         0.064862          503.107273   16.021728            -4028.685225  0.00000012    up          3.38389125e-07      P1 (1)  solid   solid       solid        2.55256951e-07   4.21521299e-07    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 9, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/73790d16-bf2a-40d5-863c-57c4e908c744/Si4O8/Dir_lammps/cost_table.out
Collected 36 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 36
Total wall time                 = 2:32:49
Total seconds                  = 9169
Total GPU hours                = 2.55
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 3797.901478967345
STD_LMP = 105.52524829964271
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.29048210
  PBE_energy_eV_per_atom = -7.30623196
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 9.10245365e-03 eV/atom
  SEM_PBE_solid = 7.98843805e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.11015983
  PBE_energy_eV_per_atom = -7.13302494
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.57497515e-02 eV/atom
  SEM_PBE_liquid = 1.51515778e-02 eV/atom
DH_LMP_raw_PBE = 0.18032227 eV/atom
DH_LMP_PBE = 0.18032227 eV/atom
DH_PBE = 0.17320701 eV/atom
STD_DH_LMP_PBE = 1.81909135e-02 eV/atom
STD_DH_PBE = 1.71284982e-02 eV/atom
COV_DH_PBE_LMP = 3.10661956e-04 (eV/atom)^2
DH_raw_PBE = 0.17320701 eV/atom
MT_PBE = 3648.04185782 K
STD_PBE = 105.41224903 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3797.901478967345
STD_LMP = 105.52524829964271
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.29048210
  R2SCAN_energy_eV_per_atom = -9.26493904
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 9.10245365e-03 eV/atom
  SEM_R2SCAN_solid = 1.04188956e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -7.11015983
  R2SCAN_energy_eV_per_atom = -9.06917702
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.57497515e-02 eV/atom
  SEM_R2SCAN_liquid = 1.75066175e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.18032227 eV/atom
DH_LMP_R2SCAN = 0.18032227 eV/atom
DH_R2SCAN = 0.19576202 eV/atom
STD_DH_LMP_R2SCAN = 1.81909135e-02 eV/atom
STD_DH_R2SCAN = 2.03724089e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.69340602e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.19576202 eV/atom
MT_R2SCAN = 4123.08960969 K
STD_R2SCAN = 120.42768526 K
=== DFT corrections end ===

Submitted POSCAR

Si4 O8
1.0
   4.9926472100000003    0.0000000000000000    0.0000000000000000
  -0.0000000000000000    4.9926472100000003   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.9339264199999997
Si O
4 8
direct
   0.6986584000000000    0.6986584000000000    0.5000000000000000 Si
   0.8013416000000000    0.1986584000000000    0.7500000000000000 Si
   0.1986584000000000    0.8013416000000000    0.2500000000000000 Si
   0.3013416000000000    0.3013416000000000   -0.0000000000000000 Si
   0.8935685900000000    0.7613864500000000    0.3201084900000000 O
   0.1064314100000000    0.2386135500000000    0.8201084900000000 O
   0.7613864500000000    0.8935685900000000    0.6798915100000000 O
   0.2613854500000000    0.6064314100000000    0.0701084900000000 O
   0.2386135500000000    0.1064314100000000    0.1798915100000000 O
   0.3935685900000000    0.7386135500000000    0.4298915100000000 O
   0.6064314100000000    0.2613854500000000    0.9298915100000000 O
   0.7386135500000000    0.3935685900000000    0.5701084900000000 O

Returned Output Files

No output files have been received yet.

Job 73790d16-bf2a-40d5-863c-57c4e908c744

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files