SLUSCHI Job 82a2c55b-9b5f-4ef5-aeb2-62dec2715723

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]
16.2597 ± 0.231	16.8961 ± 0.231	0.636442 ± 0.322

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        13.867852839999999     
   4.9926472100000003        9.9852944200000007        0.0000000000000000     
  -9.9852944200000007        4.9926472100000003        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.868    11.164    11.164    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
   0.0000000000000000        4.0058908949026265E-002  -8.0117817898052529E-002
  -0.0000000000000000        8.0117817898052529E-002   4.0058908949026265E-002
   7.2109216295952572E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   40   80 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/82a2c55b-9b5f-4ef5-aeb2-62dec2715723/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [40, 80]
solid atom IDs: 1:120
liquid atom IDs: 121:240
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 = 14878.947826
Pressure trial 2: scale=1.01
Pressure = 6394.83183
Pressure trial 3: scale=1.02
Pressure = 1345.6978
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 = 6931.48265
Pressure trial 2: scale=1.03
Pressure = -4361.151416
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=1.03
Pressure = -11265.713544
Pressure trial 2: scale=1.0250000000000001
Pressure = -13814.134671
Pressure trial 3: scale=1.0200000000000002
Pressure = -1251.306921
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=1.0200000000000002
Pressure = 1385.112502
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 6626.0240927540617
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=1.0200000000000002
Pressure = 12896.03975
Pressure trial 2: scale=1.0300000000000002
Pressure = 3648.50167
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 9761.4344579668123
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=1.0300000000000002
Pressure = 12438.50522
Pressure trial 2: scale=1.0400000000000003
Pressure = 563.12442
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 12766.591393830719
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=1.0400000000000003
Pressure = 7062.23456
Pressure trial 2: scale=1.0500000000000003
Pressure = 7997.90998
Pressure trial 3: scale=1.0600000000000003
Pressure = 2559.02569
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 17780.220324584807
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=3000
Pressure trial 1: scale=1.0600000000000003
Pressure = 366.26373
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 17710.804502349823
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=3100
Pressure trial 1: scale=1.0400000000000003
Pressure = 7846.88275
Pressure trial 2: scale=1.0500000000000003
Pressure = -1889.428532
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=3200
Pressure trial 1: scale=1.0500000000000003
Pressure = -6253.542022
Pressure trial 2: scale=1.0450000000000004
Pressure = 1371.82179
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=3300
Pressure trial 1: scale=1.0450000000000004
Pressure = -3863.6669
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=3100
Pressure trial 1: scale=1.0600000000000003
Pressure = -5840.8841
Pressure trial 2: scale=1.0550000000000004
Pressure = 4008.76189
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=3200
Pressure trial 1: scale=1.0550000000000004
Pressure = -3623.721501
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=3300
Pressure trial 1: scale=1.0550000000000004
Pressure = -5849.43952
Pressure trial 2: scale=1.0500000000000005
Pressure = -516.643287
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: 3798.0774599117053 105.56109666031824
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   3798.0774599117053        105.56109666031824     
 possibilities:
 current fit
           0   3798.0774599117053        105.56109666031824     
 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  -7.779551         0.129993          1009.879887  16.060617            883.920874    -0.00000026   down        9.55653881e-08      P1 (1)  solid   solid       solid        4.94678053e-08   1.41662971e-07    Both original halves agree  11100         RESOLVED   
1500/1  -7.628722         0.192012          1491.682565  14.871500            4001.987319   0.00000005    up          1.69405637e-07      P1 (1)  solid   solid       solid        2.87780372e-07   5.10309012e-08    Both original halves agree  11100         RESOLVED   
2000/1  -7.569819         0.256459          1992.354185  15.833828            1039.138037   -0.00000029   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   4.18831069e-08    Both original halves agree  11100         RESOLVED   
2800/1  -7.445580         0.361394          2807.563655  15.741848            -3012.248953  -0.00000375   down        4.31850770e-07      P1 (1)  solid   solid       solid        1.01514009e-07   7.62187532e-07    Both original halves agree  11100         RESOLVED   
3600/1  -7.292260         0.459824          3572.233785  16.355012            -8308.588993  -0.00001140   down        1.29487197e-06      P1 (1)  solid   solid       solid        2.25621624e-06   3.33527689e-07    Both original halves agree  11100         RESOLVED   
3600/2  -7.238208         0.465920          3619.596105  16.565690            -7764.487219  -0.00001673   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  13200         RESOLVED   
3600/3  -7.317630         0.464890          3611.593270  16.326231            2393.925343   -0.00000187   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  43300         RESOLVED   
3600/4  -7.246036         0.454896          3533.954780  16.149803            10636.993991  -0.00000103   down        2.09230441e-06      P1 (1)  solid   solid       solid        1.70624433e-06   2.47836448e-06    Both original halves agree  63400         RESOLVED   
4000/1  -7.083165         0.513171          3986.673510  17.207583            -2052.168844  -0.00000577   down        2.88675643e-05      P1 (1)  liquid  liquid      liquid       2.37938519e-05   3.39412768e-05    Both original halves agree  13100         RESOLVED   
4000/2  -7.129957         0.513104          3986.157410  16.684481            -4067.421685  -0.00000007   down        2.02762571e-05      P1 (1)  liquid  liquid      liquid       1.29898880e-05   2.75626263e-05    Both original halves agree  23200         RESOLVED   
4000/3  -7.078838         0.521416          4050.728645  17.189683            2947.373707   -0.00000972   down        2.89311979e-05      P1 (1)  liquid  liquid      liquid       2.94382722e-05   2.84241235e-05    Both original halves agree  13300         RESOLVED   
4000/4  -7.036619         0.507917          3945.855815  17.044639            3376.289550   -0.00000165   down        3.00262575e-05      P1 (1)  liquid  liquid      liquid       3.52301156e-05   2.37989011e-05    Both original halves agree  13400         RESOLVED   
4400/1  -6.966871         0.561525          4362.324885  17.299970            -5807.362850  0.00000578    up          4.40559116e-05      P1 (1)  liquid  liquid      liquid       4.65978527e-05   4.15139705e-05    Both original halves agree  11100         RESOLVED   
500/1   -7.842981         0.064113          498.078842   16.059230            -1981.147095  0.00000050    up          0.00000000e+00      P1 (1)  solid   solid       solid        2.74217629e-07   0.00000000e+00    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 /projects/bhin/hqj/sluschi_auto/82a2c55b-9b5f-4ef5-aeb2-62dec2715723/Si4O8/Dir_lammps/cost_table.out
Collected 41 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 41
Total wall time                 = 3:11:35
Total seconds                  = 11495
Total GPU hours                = 3.19
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 3798.0774599117053
STD_LMP = 105.56109666031824
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 = 3798.0774599117053
STD_LMP = 105.56109666031824
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

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 82a2c55b-9b5f-4ef5-aeb2-62dec2715723

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files