SLUSCHI Job 83eb1534-e11a-461e-bb88-75fec2aeedcc

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.541291 ± 0.0324 eV/atom 52.2266 ± 3.13 kJ/mol of atoms	0.000142537 ± 9.42e-06 eV/(atom K) 13.7527 ± 0.909 J/(mol of atoms K)
PBE	0.484331 ± 0.0315 eV/atom 46.7308 ± 3.04 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.7527 ± 0.909 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.541291 ± 0.0324 eV/atom 52.2266 ± 3.13 kJ/mol of atoms	0.000142537 ± 9.42e-06 eV/(atom K) 13.7527 ± 0.909 J/(mol of atoms K)
R2SCAN	0.528163 ± 0.0341 eV/atom 50.96 ± 3.29 kJ/mol of atoms	Inherited from matched uMLIP estimate 13.7527 ± 0.909 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]
17.6152 ± 0.129	18.869 ± 0.144	1.2538 ± 0.166

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:
  -6.4713784600000004        6.7252540800000000        6.4063393699999995     
  -9.0599298700000013       -2.2417513299999996       -6.4063373599999993     
  -2.5885514100000000       -8.9670054799999992        6.4063454000000002     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.320    11.320    11.320    88.877    91.124    88.877
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -4.9527737277127740E-002  -6.9338864624844981E-002  -1.9811086945241311E-002
   5.1470769562438415E-002  -1.7156938546923423E-002  -6.8627638130224225E-002
   5.2031783762921037E-002  -5.2031783637942343E-002   5.2031783325495629E-002
In SUPER-cell, number of atoms:   91 total:   91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/83eb1534-e11a-461e-bb88-75fec2aeedcc/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
solid atom IDs: 1:91
liquid atom IDs: 92:182
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 = -22293.343
Pressure trial 2: scale=0.995
Pressure = 9415.7169
Pressure trial 3: scale=0.9974999999999999
Pressure = -6550.26412
Pressure trial 4: scale=0.99625
Pressure = 1402.435823
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=0.99625
Pressure = 22352.385
Pressure trial 2: scale=1.0062499999999999
Pressure = -50318.1275
Pressure trial 3: scale=1.00125
Pressure = -15349.81775
Pressure trial 4: scale=0.99625
Pressure = 22352.38845
Pressure trial 5: scale=0.9987499999999999
Pressure = 3322.543778
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=0.9987499999999999
Pressure = 24521.8202
Pressure trial 2: scale=1.0087499999999998
Pressure = -45738.8626
Pressure trial 3: scale=1.00375
Pressure = -12549.311391
Pressure trial 4: scale=0.9987499999999999
Pressure = 24521.8224
Pressure trial 5: scale=1.00125
Pressure = 5498.689125
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=1.00125
Pressure = 39697.317
Pressure trial 2: scale=1.01125
Pressure = -29154.18504
Pressure trial 3: scale=1.00625
Pressure = 3755.93406
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 6621.7174760455109
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=1.00625
Pressure = 94179.8272
Pressure trial 2: scale=1.01625
Pressure = 32228.83074
Pressure trial 3: scale=1.02625
Pressure = -23455.450455
Pressure trial 4: scale=1.0212500000000002
Pressure = 3986.51091
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 9730.5877996057407
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=1.0212500000000002
Pressure = 23634.2997
Pressure trial 2: scale=1.0312500000000002
Pressure = -19743.140948
Pressure trial 3: scale=1.0262500000000003
Pressure = -5345.02541
Pressure trial 4: scale=1.0212500000000004
Pressure = 23685.4833
Pressure trial 5: scale=1.0237500000000004
Pressure = 9296.47601
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 12767.074323008450
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=1.0237500000000004
Pressure = 55629.52887
Pressure trial 2: scale=1.0337500000000004
Pressure = 9808.00591
Pressure trial 3: scale=1.0437500000000004
Pressure = -32248.412908
Pressure trial 4: scale=1.0387500000000005
Pressure = -10820.60378
Pressure trial 5: scale=1.0337500000000006
Pressure = 9945.05246
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 17748.023826534776
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=1.0337500000000006
Pressure = -859.118463
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 17788.822923235817
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=1.0237500000000004
Pressure = 27669.5075
Pressure trial 2: scale=1.0337500000000004
Pressure = -25368.12196
Pressure trial 3: scale=1.0287500000000005
Pressure = -570.42323
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=1.0287500000000005
Pressure = 4203.48732
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=1.0287500000000005
Pressure = 178.308852
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=1.0337500000000006
Pressure = -8085.390505
Pressure trial 2: scale=1.0287500000000007
Pressure = 18980.7628
Pressure trial 3: scale=1.0312500000000007
Pressure = 1958.42016
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=1.0312500000000007
Pressure = 13073.363281
Pressure trial 2: scale=1.0412500000000007
Pressure = -29663.962403
Pressure trial 3: scale=1.0362500000000008
Pressure = -10916.8749
Pressure trial 4: scale=1.0312500000000009
Pressure = 13885.24427
Pressure trial 5: scale=1.0337500000000008
Pressure = 1752.123658
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=1.0337500000000008
Pressure = -7872.252298
Pressure trial 2: scale=1.028750000000001
Pressure = 21977.1538
Pressure trial 3: scale=1.0312500000000009
Pressure = 7953.344074
Pressure trial 4: scale=1.0337500000000008
Pressure = -8007.617984
Pressure trial 5: scale=1.0325000000000009
Pressure = -915.829664
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: 3797.5538080937995 105.76051039064446
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   3797.5538080937995        105.76051039064446     
 possibilities:
 current fit
           0   3797.5538080937995        105.76051039064446     
 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  -12.819610        0.127915          995.061744   16.455123            344.474500     -0.00000056   down        9.06316550e-09           solid   solid       solid        1.25854002e-08   5.54093084e-09    Both original halves agree  11100         RESOLVED   
1500/1  -12.746263        0.192395          1496.657100  16.617818            -2350.473018   0.00000011    up          0.00000000e+00           solid   solid       solid        0.00000000e+00   7.34686283e-09    Both original halves agree  11100         RESOLVED   
2000/1  -12.674083        0.262861          2044.819450  16.807146            -7539.705105   -0.00000033   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -12.552593        0.362662          2821.179605  16.833287            29272.375800   -0.00001164   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   1.34290799e-08    Both original halves agree  11100         RESOLVED   
3600/1  -12.229689        0.472521          3675.781540  18.011513            -43883.614050  -0.00003499   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3600/2  -12.350218        0.458271          3564.924350  17.367420            11260.171295   -0.00002658   down        4.13416096e-08           solid   solid       solid        7.74230401e-08   5.26017903e-09    Both original halves agree  21200         RESOLVED   
3600/3  -12.337325        0.470734          3661.877085  17.455773            2424.181918    -0.00004176   down        0.00000000e+00           solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
3600/4  -12.303412        0.462464          3597.547410  17.576781            -5080.554609   -0.00003359   down        0.00000000e+00           solid   solid       solid        1.37977086e-08   0.00000000e+00    Both original halves agree  11400         RESOLVED   
4000/1  -11.748784        0.507257          3945.990270  19.199740            -21565.459845  0.00001478    up          6.28421886e-05           liquid  liquid      liquid       6.99378010e-05   5.57465762e-05    Both original halves agree  11100         RESOLVED   
4000/2  -11.784966        0.509266          3961.618345  18.963423            -5737.869493   0.00002748    up          6.48877199e-05           liquid  liquid      liquid       7.40558365e-05   5.57196033e-05    Both original halves agree  11200         RESOLVED   
4000/3  -11.763632        0.510244          3969.231375  19.050514            -8883.411938   0.00001913    up          5.80267861e-05           liquid  liquid      liquid       5.39404731e-05   6.21130991e-05    Both original halves agree  11300         RESOLVED   
4000/4  -11.776860        0.509207          3961.161130  19.117236            -18741.750165  0.00001742    up          5.63569117e-05           liquid  liquid      liquid       5.02113810e-05   6.25024425e-05    Both original halves agree  11400         RESOLVED   
4400/1  -11.678678        0.566878          4409.785115  19.504965            -21522.944735  0.00002018    up          5.70642172e-05           liquid  liquid      liquid       6.42475414e-05   4.98808931e-05    Both original halves agree  11100         RESOLVED   
500/1   -12.887128        0.062530          486.424316   16.312754            -48.565294     0.00000021    up          0.00000000e+00           solid   solid       solid        0.00000000e+00   2.29868451e-09    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/83eb1534-e11a-461e-bb88-75fec2aeedcc/W/Dir_lammps/cost_table.out
Collected 64 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 64
Total wall time                 = 8:42:20
Total seconds                  = 31340
Total GPU hours                = 8.71
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 7
MT_LMP = 3797.5538080937995
STD_LMP = 105.76051039064446
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -12.30353338
  PBE_energy_eV_per_atom = -12.39962167
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 2.57296278e-02 eV/atom
  SEM_PBE_solid = 2.51280322e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -11.76224249
  PBE_energy_eV_per_atom = -11.91529107
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 1.97512697e-02 eV/atom
  SEM_PBE_liquid = 1.89442409e-02 eV/atom
DH_LMP_raw_PBE = 0.54129089 eV/atom
DH_LMP_PBE = 0.54129089 eV/atom
DH_PBE = 0.48433060 eV/atom
STD_DH_LMP_PBE = 3.24364979e-02 eV/atom
STD_DH_PBE = 3.14690684e-02 eV/atom
COV_DH_PBE_LMP = 1.02020063e-03 (eV/atom)^2
DH_raw_PBE = 0.48433060 eV/atom
MT_PBE = 3397.93547882 K
STD_PBE = 96.42407811 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 7
MT_LMP = 3797.5538080937995
STD_LMP = 105.76051039064446
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -12.30353338
  R2SCAN_energy_eV_per_atom = -50.73892677
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 2.57296278e-02 eV/atom
  SEM_R2SCAN_solid = 2.85125110e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -11.76224249
  R2SCAN_energy_eV_per_atom = -50.21076356
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 1.97512697e-02 eV/atom
  SEM_R2SCAN_liquid = 1.87431597e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.54129089 eV/atom
DH_LMP_R2SCAN = 0.54129089 eV/atom
DH_R2SCAN = 0.52816321 eV/atom
STD_DH_LMP_R2SCAN = 3.24364979e-02 eV/atom
STD_DH_R2SCAN = 3.41213909e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.10374407e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.52816321 eV/atom
MT_R2SCAN = 3705.45350745 K
STD_R2SCAN = 106.02571185 K
=== DFT corrections end ===

Submitted POSCAR

W1
1.0
   2.5885513900000001    0.0000000000000000   -0.9151922000000000
  -1.2942756900000001    2.2417513699999998   -0.9151922000000000
  -0.0000000000000000   -0.0000000100000000    2.7455745899999999
W
1
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 W

Returned Output Files

No output files have been received yet.

Job 83eb1534-e11a-461e-bb88-75fec2aeedcc

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files