SLUSCHI Job 8695123a-d81f-409b-8814-fe427d7bfad0

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.416493 ± 0.0307 eV/atom 40.1855 ± 2.97 kJ/mol of atoms	0.000138939 ± 1.14e-05 eV/(atom K) 13.4056 ± 1.1 J/(mol of atoms K)
PBE	0.406171 ± 0.0327 eV/atom 39.1895 ± 3.16 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.4056 ± 1.1 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.421483 ± 0.0364 eV/atom 40.6669 ± 3.52 kJ/mol of atoms	0.000140604 ± 1.31e-05 eV/(atom K) 13.5662 ± 1.27 J/(mol of atoms K)
R2SCAN	0.421402 ± 0.0411 eV/atom 40.6591 ± 3.97 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.5662 ± 1.27 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]
13.713 ± 0.061	14.3899 ± 0.152	0.676929 ± 0.145

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:
   9.5126439999999999       -10.474530000000000        6.1110340000000001     
   9.5126439999999999        10.474530000000000        0.0000000000000000     
  -4.7563219999999999        5.2372649999999998        12.222068000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    15.413    14.149    14.122    87.243    96.705    95.058
In UNIT-cell, number of atoms:    8    4 total:    12
Inverse Matrix is:
   4.2049297755702826E-002   5.2561622194628531E-002  -2.1024648877851413E-002
  -3.8187870959365246E-002   4.7734838699206555E-002   1.9093935479682623E-002
   3.2727685691161267E-002   0.0000000000000000        6.5455371382322533E-002
In SUPER-cell, number of atoms:  160   80 total:  240
POSCAR_STRCT atoms = 240
Accepted radius = 14 with 240 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8695123a-d81f-409b-8814-fe427d7bfad0/W8C4/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [160, 80]
solid atom IDs: 1:240
liquid atom IDs: 241:480
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -13316.90802
Pressure trial 2: scale=0.995
Pressure = 23248.06921
Pressure trial 3: scale=0.9974999999999999
Pressure = 4573.43929
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/13 attempts
1000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9974999999999999
Pressure = 33116.4685
Pressure trial 2: scale=1.0074999999999998
Pressure = -44362.2636
Pressure trial 3: scale=1.0025
Pressure = -6894.88214
Pressure trial 4: scale=0.9974999999999999
Pressure = 33130.2737
Pressure trial 5: scale=0.9999999999999999
Pressure = 12559.88514
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/13 attempts
1500 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=0.9999999999999999
Pressure = 86153.0487
Pressure trial 2: scale=1.0099999999999998
Pressure = 10563.618845
Pressure trial 3: scale=1.0199999999999998
Pressure = -54526.1615
Pressure trial 4: scale=1.015
Pressure = -20509.84692
Pressure trial 5: scale=1.01
Pressure = 15156.013362
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/13 attempts
2000 K: 0/1 resolved; 0/13 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.01
Pressure = 53203.7976
Pressure trial 2: scale=1.02
Pressure = -5736.592227
Pressure trial 3: scale=1.0150000000000001
Pressure = 18968.60183
Pressure trial 4: scale=1.0175
Pressure = 6163.36533
Pressure trial 5: scale=1.02
Pressure = -9172.870586
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/13 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.0479287143089
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 resolved; 0/13 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.02
Pressure = 40741.7539
Pressure trial 2: scale=1.03
Pressure = -12857.0698
Pressure trial 3: scale=1.0250000000000001
Pressure = 8517.145
Pressure trial 4: scale=1.0275
Pressure = 349.47617
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9778.0478934525836
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 resolved; 0/13 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0275
Pressure = 37196.5325
Pressure trial 2: scale=1.0375
Pressure = -6384.44364
Pressure trial 3: scale=1.0325000000000002
Pressure = 9999.24687
Pressure trial 4: scale=1.0350000000000001
Pressure = -7109.990706
Pressure trial 5: scale=1.0337500000000002
Pressure = 3664.291567
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 1}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14289.836004113786
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1600 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 resolved; 0/13 attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0275
Pressure = 13482.71783
Pressure trial 2: scale=1.0375
Pressure = -34345.26421
Pressure trial 3: scale=1.0325000000000002
Pressure = -276.21905
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 resolved; 1/13 attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14393.684708181529
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0275
Pressure = -2956.882
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0275
Pressure = 1334.33147
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0275
Pressure = -344.74585
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 resolved; 4/16 attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 resolved; 1/16 attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0325000000000002
Pressure = -12592.01665
Pressure trial 2: scale=1.0275000000000003
Pressure = 19220.2478
Pressure trial 3: scale=1.0300000000000002
Pressure = 1559.48746
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 resolved; 2/16 attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0300000000000002
Pressure = 3292.161
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 resolved; 3/16 attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = 9769.15543
Pressure trial 2: scale=1.0400000000000003
Pressure = -26735.9709
Pressure trial 3: scale=1.0350000000000004
Pressure = -18063.8158
Pressure trial 4: scale=1.0300000000000005
Pressure = 7591.033611
Pressure trial 5: scale=1.0325000000000004
Pressure = -2941.81683
Production: at most 20 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 resolved; 4/16 attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2997.6643507667959 106.79116097790826
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.6643507667959        106.79116097790826     
 possibilities:
 current fit
           0   2997.6643507667959        106.79116097790826     
 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  -11.581072        0.128773          998.311088   12.983170            -5021.029224  -0.00000005   down        5.91041750e-09      P1 (1)   solid   solid       solid        3.66780292e-09   9.76777386e-10    Both original halves agree  11100         RESOLVED   
1500/1  -11.465313        0.192987          1496.125925  13.133362            -239.891368   -0.00000410   down        0.00000000e+00      P1 (1)   solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -11.290012        0.258708          2005.628965  13.465747            -820.839335   -0.00000417   down        1.14369215e-06      P1 (1)   solid   solid       solid        0.00000000e+00   2.29308065e-06    Both original halves agree  21100         RESOLVED   
2800/1  -11.189724        0.361959          2806.081295  13.654937            171.305605    -0.00000452   down        1.48911372e-07      P1 (1)   solid   solid       solid        8.58886024e-08   2.11934142e-07    Both original halves agree  51100         RESOLVED   
2800/2  -11.144911        0.362049          2806.782350  13.765660            -8435.626958  -0.00000458   down        1.48383862e-06      P1 (1)   solid   solid       solid        2.23221982e-08   2.94535505e-06    Both original halves agree  31200         RESOLVED   
2800/3  -11.209268        0.357941          2774.936450  13.535641            13336.144100  -0.00000788   down        1.51594292e-07      P1 (1)   solid   solid       solid        3.17895154e-08   2.71399069e-07    Both original halves agree  31300         RESOLVED   
2800/4  -11.205015        0.363609          2818.877495  13.559624            8521.452264   -0.00000083   down        1.86087508e-06      P1 (1)   solid   solid       solid        1.41989263e-06   2.30185752e-06    Both original halves agree  141400        RESOLVED   
3200/1  -10.749922        0.412737          3199.739610  14.551687            3211.157724   0.00001240    up          3.00540874e-05      P1 (1)   liquid  liquid      liquid       3.37899638e-05   2.63182110e-05    Both original halves agree  21100         RESOLVED   
3200/2  -10.856856        0.408623          3167.841810  14.340397            -2490.160500  0.00001296    up          2.75533041e-05      P1 (1)   liquid  liquid      liquid       1.07086804e-05   4.43979278e-05    Both original halves agree  11200         RESOLVED   
3200/3  -10.720882        0.412472          3197.686615  14.682588            -5380.654577  0.00001240    up          4.25416394e-05      P1 (1)   liquid  liquid      liquid       3.68320856e-05   4.82511931e-05    Both original halves agree  21300         RESOLVED   
3200/4  -10.730647        0.411428          3189.587655  14.582448            5032.832664   0.00000075    up          4.10335063e-05      P1 (1)   liquid  liquid      liquid       4.08975775e-05   4.11694351e-05    Both original halves agree  111400        RESOLVED   
3600/1  -10.650630        0.464734          3602.846820  14.834504            3582.429950   0.00002627    up          3.95822521e-05      P1 (1)   liquid  liquid      liquid       3.55400103e-05   4.36244939e-05    Both original halves agree  11100         RESOLVED   
500/1   -11.653716        0.064403          499.282199   12.809267            2124.428532   -0.00000013   down        0.00000000e+00      P-1 (2)  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': 8, 'liquid': 5}
Wrote jobs_results.out (resolved only); 0 unresolved trajectories
INCOMPLETE: 3000 K: 0/4 resolved trajectories
NEEDS REVIEW: Resolved targets were not met after the scheduler returned.
Do not wait on capped trajectories or refit unchanged results.
Wrote /data/qhong7/qhong7/sluschi_auto/8695123a-d81f-409b-8814-fe427d7bfad0/W8C4/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 55
Total wall time                 = 5:47:45
Total seconds                  = 20865
Total GPU hours                = 5.80
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 7
MT_LMP = 2997.664350766796
STD_LMP = 106.79116097790826
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -11.18938125
  PBE_energy_eV_per_atom = -11.24301727
  N_solid_PBE = 3
  SEM_lammps_solid_PBE = 1.51053672e-02 eV/atom
  SEM_PBE_solid = 1.72004745e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.77288797
  PBE_energy_eV_per_atom = -10.83684663
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 2.67839091e-02 eV/atom
  SEM_PBE_liquid = 2.78286564e-02 eV/atom
DH_LMP_raw_PBE = 0.41649328 eV/atom
DH_LMP_PBE = 0.41649328 eV/atom
DH_PBE = 0.40617064 eV/atom
STD_DH_LMP_PBE = 3.07497952e-02 eV/atom
STD_DH_PBE = 3.27152937e-02 eV/atom
COV_DH_PBE_LMP = 1.00447821e-03 (eV/atom)^2
DH_raw_PBE = 0.40617064 eV/atom
MT_PBE = 2923.36828027 K
STD_PBE = 106.69611638 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 6
MT_LMP = 2997.664350766796
STD_LMP = 106.79116097790826
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -11.19437052
  R2SCAN_energy_eV_per_atom = -37.04317267
  N_solid_R2SCAN = 2
  SEM_lammps_solid_R2SCAN = 2.46948958e-02 eV/atom
  SEM_R2SCAN_solid = 2.96011910e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.77288797
  R2SCAN_energy_eV_per_atom = -36.62177066
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 2.67839091e-02 eV/atom
  SEM_R2SCAN_liquid = 2.85768995e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.42148255 eV/atom
DH_LMP_R2SCAN = 0.42148255 eV/atom
DH_R2SCAN = 0.42140202 eV/atom
STD_DH_LMP_R2SCAN = 3.64309713e-02 eV/atom
STD_DH_R2SCAN = 4.11444977e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.49558229e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.42140202 eV/atom
MT_R2SCAN = 2997.09156273 K
STD_R2SCAN = 113.42909123 K
=== DFT corrections end ===

Submitted POSCAR

W8 C4
1.0
   4.7563219999999999    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.2372649999999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.1110340000000001
W C
8 4
direct
   0.2448050000000000    0.0811870000000000    0.8764200000000000 W
   0.7448050000000001    0.9188130000000000    0.6235800000000000 W
   0.2551950000000000    0.5811870000000000    0.6235800000000000 W
   0.7551949999999999    0.4188130000000000    0.8764200000000000 W
   0.2448050000000000    0.5811870000000000    0.1235800000000000 W
   0.7448050000000001    0.4188130000000000    0.3764200000000000 W
   0.2551950000000000    0.0811870000000000    0.3764200000000000 W
   0.7551949999999999    0.9188130000000000    0.1235800000000000 W
   0.5000000000000000    0.7500000000000000    0.8782500000000000 C
   0.0000000000000000    0.2500000000000000    0.6217500000000000 C
   0.5000000000000000    0.2500000000000000    0.1217500000000000 C
   0.0000000000000000    0.7500000000000000    0.3782500000000000 C

Returned Output Files

No output files have been received yet.

Job 8695123a-d81f-409b-8814-fe427d7bfad0

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files