SLUSCHI Job ddff0d6b-98a0-4409-b826-5905566a9663

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.773055 ± 0.0508 eV/atom 74.5885 ± 4.9 kJ/mol of atoms	0.000257862 ± 1.93e-05 eV/(atom K) 24.8799 ± 1.86 J/(mol of atoms K)
PBE	0.736524 ± 0.0496 eV/atom 71.0637 ± 4.78 kJ/mol of atoms	Inherited from matched uMLIP estimate 24.8799 ± 1.86 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.773055 ± 0.0508 eV/atom 74.5885 ± 4.9 kJ/mol of atoms	0.000257862 ± 1.93e-05 eV/(atom K) 24.8799 ± 1.86 J/(mol of atoms K)
R2SCAN	0.776134 ± 0.0525 eV/atom 74.8856 ± 5.07 kJ/mol of atoms	Inherited from matched uMLIP estimate 24.8799 ± 1.86 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]
11.3254 ± 0.0718	13.0446 ± 0.35	1.71922 ± 0.357

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:
  -11.666376600000000        0.0000000000000000        8.5183073700000005     
   5.8331903199999999       -10.103379960000000        8.5183073700000005     
   5.8331862799999996        10.103379960000000        8.5183073700000005     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    14.445    14.445    14.445    88.762    88.762    88.762
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
  -5.7144277912875421E-002   2.8572138956437711E-002   2.8572138956437711E-002
  -1.1425032202286193E-008  -4.9488383517576749E-002   4.9488394942608954E-002
   3.9131404732737803E-002   3.9131404732737803E-002   3.9131404732737803E-002
In SUPER-cell, number of atoms:  144  144 total:  288
POSCAR_STRCT atoms = 288
Accepted radius = 14 with 288 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/ddff0d6b-98a0-4409-b826-5905566a9663/WC/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [144, 144]
solid atom IDs: 1:288
liquid atom IDs: 289:576
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = -21173.982
Pressure trial 2: scale=0.995
Pressure = 22186.02649
Pressure trial 3: scale=0.9974999999999999
Pressure = 154.806343
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 resolved; 1/5 attempts
1000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=0.9974999999999999
Pressure = 24682.0459
Pressure trial 2: scale=1.0074999999999998
Pressure = -67161.4963
Pressure trial 3: scale=1.0025
Pressure = -23195.5338
Pressure trial 4: scale=0.9974999999999999
Pressure = 24681.3037
Pressure trial 5: scale=0.9999999999999999
Pressure = 699.12833
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 resolved; 1/5 attempts
1500 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 1500/1, step_param=1000
Pressure trial 1: scale=0.9999999999999999
Pressure = 34309.4311
Pressure trial 2: scale=1.0099999999999998
Pressure = -58274.2615
Pressure trial 3: scale=1.005
Pressure = -10361.875108
Pressure trial 4: scale=0.9999999999999999
Pressure = 42706.9283
Pressure trial 5: scale=1.0025
Pressure = 16103.61291
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 resolved; 1/5 attempts
2000 K: 0/1 resolved; 0/5 attempts
Starting NEW trajectory 2000/1, step_param=1000
Pressure trial 1: scale=1.0025
Pressure = 162790.4
Pressure trial 2: scale=1.0125
Pressure = 94727.5531
Pressure trial 3: scale=1.0225
Pressure = 19364.4208
Pressure trial 4: scale=1.0325
Pressure = -36679.90423
Pressure trial 5: scale=1.0275
Pressure = -11869.754746
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 resolved; 1/5 attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 resolved; 1/5 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6616.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6622.1056644205746
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; 0/5 attempts
Starting NEW trajectory 2800/1, step_param=1000
Pressure trial 1: scale=1.0275
Pressure = 39591.1636
Pressure trial 2: scale=1.0375
Pressure = -5911.1422
Pressure trial 3: scale=1.0325000000000002
Pressure = 20436.19271
Pressure trial 4: scale=1.0350000000000001
Pressure = -529.376671
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 resolved; 1/5 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9748.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9761.7224176314394
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; 0/5 attempts
Starting NEW trajectory 3600/1, step_param=1000
Pressure trial 1: scale=1.0350000000000001
Pressure = 56307.637
Pressure trial 2: scale=1.0450000000000002
Pressure = 8189.475418
Pressure trial 3: scale=1.0550000000000002
Pressure = -44494.57416
Pressure trial 4: scale=1.0500000000000003
Pressure = -16980.94085
Pressure trial 5: scale=1.0450000000000004
Pressure = -1004.36497
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 1/1 resolved; 1/5 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14285.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14261.227710231902
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 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; 0/5 attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0350000000000001
Pressure = 34136.6422
Pressure trial 2: scale=1.0450000000000002
Pressure = -14298.86341
Pressure trial 3: scale=1.0400000000000003
Pressure = 5565.18777
Pressure trial 4: scale=1.0425000000000002
Pressure = -8568.63442
Pressure trial 5: scale=1.0412500000000002
Pressure = -1376.64843
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 resolved; 1/5 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14403.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14368.429819746983
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; 1/8 attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0350000000000001
Pressure = -293.679677
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0350000000000001
Pressure = 9134.60455
Pressure trial 2: scale=1.0450000000000002
Pressure = -48725.11504
Pressure trial 3: scale=1.0400000000000003
Pressure = -21313.09272
Pressure trial 4: scale=1.0350000000000004
Pressure = 7105.0134
Pressure trial 5: scale=1.0375000000000003
Pressure = -7737.4501
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0375000000000003
Pressure = -4645.06996
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 resolved; 4/8 attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 resolved; 1/8 attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0412500000000002
Pressure = -13341.92207
Pressure trial 2: scale=1.0362500000000003
Pressure = 23814.3395
Pressure trial 3: scale=1.0387500000000003
Pressure = 8715.04384
Pressure trial 4: scale=1.0412500000000002
Pressure = -7845.71564
Pressure trial 5: scale=1.0400000000000003
Pressure = 3039.885182
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 resolved; 2/8 attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0400000000000003
Pressure = -153.09317
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 resolved; 3/8 attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0400000000000003
Pressure = -653.10034
Production: at most 10 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 resolved; 4/8 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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.64 K
Uncertainty = 106.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.3569118160076 106.40733574780346
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   2997.3569118160076        106.40733574780346     
 possibilities:
 current fit
           0   2997.3569118160076        106.40733574780346     
 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  -11.082647        0.128842          998.502420   10.782113            -985.756231    0.00000040    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -11.016418        0.194403          1506.584780  10.874374            -619.352702    0.00000025    up          2.31466223e-09      P1 (1)  solid   solid       solid        0.00000000e+00   3.88807343e-09    Both original halves agree  11100         RESOLVED   
2000/1  -10.732604        0.258208          2001.059435  11.281963            18972.455285   -0.00001513   down        6.92843970e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.41467241e-06    Both original halves agree  11100         RESOLVED   
2800/1  -10.766734        0.361481          2801.403745  11.198023            1905.650351    -0.00000770   down        5.46865475e-07      P1 (1)  solid   solid       solid        1.10229357e-07   9.83501593e-07    Both original halves agree  51100         RESOLVED   
2800/2  -10.752949        0.362415          2808.638825  11.234103            -1630.127055   -0.00000736   down        5.97314045e-07      P1 (1)  solid   solid       solid        2.36657637e-08   1.17096233e-06    Both original halves agree  51200         RESOLVED   
2800/3  -10.788131        0.360903          2796.920505  11.150179            13429.698785   -0.00000881   down        9.76884546e-07      P1 (1)  solid   solid       solid        0.00000000e+00   1.95530557e-06    Both original halves agree  51300         RESOLVED   
2800/4  -10.656837        0.368714          2857.459105  11.419558            -6647.292739   -0.00000799   down        1.37589933e-06      P1 (1)  solid   solid       solid        3.94478333e-09   2.74785387e-06    Both original halves agree  41400         RESOLVED   
3200/1  -10.115429        0.411576          3189.626345  12.480148            18929.287098   0.00001849    up          2.92000396e-05      P1 (1)  liquid  liquid      liquid       1.48694718e-05   4.35306073e-05    Both original halves agree  11100         RESOLVED   
3200/2  -9.928186         0.410410          3180.589340  13.272366            -10098.050655  0.00002160    up          5.41099260e-05      P1 (1)  liquid  liquid      liquid       5.29739731e-05   5.52458790e-05    Both original halves agree  21200         RESOLVED   
3200/3  -9.932314         0.418608          3244.121765  13.311704            -5115.221350   0.00001471    up          5.73558290e-05      P1 (1)  liquid  liquid      liquid       5.57363765e-05   5.89752815e-05    Both original halves agree  31300         RESOLVED   
3200/4  -9.945892         0.412412          3196.104485  13.107116            3968.249312    0.00000253    up          5.66993797e-05      P1 (1)  liquid  liquid      liquid       5.69019606e-05   5.64967989e-05    Both original halves agree  71400         RESOLVED   
3600/1  -9.873502         0.455707          3531.636890  13.039384            27909.398735   0.00004090    up          7.65053471e-05      P1 (1)  liquid  liquid      liquid       7.28749741e-05   8.01357202e-05    Both original halves agree  11100         RESOLVED   
500/1   -11.148272        0.064267          498.051974   10.684665            754.187871     0.00000012    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   9.01119162e-10    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
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     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
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.94 K
Uncertainty = 106.59 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/ddff0d6b-98a0-4409-b826-5905566a9663/WC/Dir_lammps/cost_table.out
Collected 59 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 59
Total wall time                 = 6:45:44
Total seconds                  = 24344
Total GPU hours                = 6.76
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2997.939359344461
STD_LMP = 106.58779658116873
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.75322765
  PBE_energy_eV_per_atom = -10.77806489
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.58929279e-02 eV/atom
  SEM_PBE_solid = 2.51790720e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.98017248
  PBE_energy_eV_per_atom = -10.04154121
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 4.37337365e-02 eV/atom
  SEM_PBE_liquid = 4.27118156e-02 eV/atom
DH_LMP_raw_PBE = 0.77305516 eV/atom
DH_LMP_PBE = 0.77305516 eV/atom
DH_PBE = 0.73652368 eV/atom
STD_DH_LMP_PBE = 5.08240437e-02 eV/atom
STD_DH_PBE = 4.95810938e-02 eV/atom
COV_DH_PBE_LMP = 2.51824467e-03 (eV/atom)^2
DH_raw_PBE = 0.73652368 eV/atom
MT_PBE = 2856.26878046 K
STD_PBE = 101.88497619 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2997.939359344461
STD_LMP = 106.58779658116873
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.75322765
  R2SCAN_energy_eV_per_atom = -30.33674750
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.58929279e-02 eV/atom
  SEM_R2SCAN_solid = 2.64244194e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.98017248
  R2SCAN_energy_eV_per_atom = -29.56061310
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 4.37337365e-02 eV/atom
  SEM_R2SCAN_liquid = 4.53854158e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.77305516 eV/atom
DH_LMP_R2SCAN = 0.77305516 eV/atom
DH_R2SCAN = 0.77613440 eV/atom
STD_DH_LMP_R2SCAN = 5.08240437e-02 eV/atom
STD_DH_R2SCAN = 5.25174819e-02 eV/atom
COV_DH_R2SCAN_LMP = 2.66785755e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.77613440 eV/atom
MT_R2SCAN = 3009.88074743 K
STD_R2SCAN = 107.35050748 K
=== DFT corrections end ===

Submitted POSCAR

W1 C1
1.0
   2.9165941499999999   -0.0000000000000000    0.0000000000000000
  -1.4582975800000000    2.5258449900000000   -0.0000000000000000
  -0.0000000000000000    0.0000000000000000    2.8394357900000000
W C
1 1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 W
   0.6666670000000000    0.3333330000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.

Job ddff0d6b-98a0-4409-b826-5905566a9663

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files