SLUSCHI Job 4d0018f2-f5fc-44a6-ad46-2e33286ac9f6

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.268469 ± 0.0248 eV/atom 25.9033 ± 2.39 kJ/mol of atoms	0.000111233 ± 1.05e-05 eV/(atom K) 10.7324 ± 1.02 J/(mol of atoms K)
PBE	0.255078 ± 0.0246 eV/atom 24.6112 ± 2.37 kJ/mol of atoms	Inherited from matched uMLIP estimate 10.7324 ± 1.02 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]
19.0426 ± 0.0899	20.187 ± 0.11	1.14437 ± 0.122

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:
  -7.5364513200000003        0.0000000000000000       -6.8623964900000001     
  -7.5364513200000003        0.0000000000000000        6.8623964900000001     
   0.0000000000000000        10.446894300000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.193    10.193    10.447    90.000    90.000    84.640
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
  -6.6344222070819400E-002  -6.6344222070819400E-002   0.0000000000000000     
   0.0000000000000000        0.0000000000000000        9.5722228184121669E-002
  -7.2860843981925036E-002   7.2860843981925036E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/4d0018f2-f5fc-44a6-ad46-2e33286ac9f6/Hf4Si4/Dir_lammps
['Hf', 'Si']
elements: ['Hf', 'Si']
counts: [32, 32]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 862.457298
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=1.0
Pressure = 20293.508
Pressure trial 2: scale=1.01
Pressure = -17087.617
Pressure trial 3: scale=1.0050000000000001
Pressure = 1477.629459
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=1.0050000000000001
Pressure = 66652.941
Pressure trial 2: scale=1.0150000000000001
Pressure = 29086.9939
Pressure trial 3: scale=1.0250000000000001
Pressure = -377.542824
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=1.0250000000000001
Pressure = 19900.62986
Pressure trial 2: scale=1.0350000000000001
Pressure = -7986.732082
Pressure trial 3: scale=1.0300000000000002
Pressure = 10608.57311
Pressure trial 4: scale=1.0325000000000002
Pressure = 3233.87296
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 6632.4554137326595
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=1.0325000000000002
Pressure = 23437.1952
Pressure trial 2: scale=1.0425000000000002
Pressure = 6775.01152
Pressure trial 3: scale=1.0525000000000002
Pressure = -14839.95368
Pressure trial 4: scale=1.0475000000000003
Pressure = 2472.83808
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 2800 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 4, '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: 2050.4090095999995 10798.939525631673
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/1, step_param=1000
Pressure trial 1: scale=1.0325000000000002
Pressure = 23002.70069
Pressure trial 2: scale=1.0425000000000002
Pressure = -3266.070788
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 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': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10429.313594218178
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/2, step_param=1100
Pressure trial 1: scale=1.0425000000000002
Pressure = -3757.58273
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/3, step_param=1200
Pressure trial 1: scale=1.0425000000000002
Pressure = -7000.42933
Pressure trial 2: scale=1.0375000000000003
Pressure = 7709.092162
Pressure trial 3: scale=1.0400000000000003
Pressure = 6430.36917
Pressure trial 4: scale=1.0425000000000002
Pressure = -49.151091
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/4, step_param=1300
Pressure trial 1: scale=1.0425000000000002
Pressure = -5791.496176
Pressure trial 2: scale=1.0375000000000003
Pressure = 6974.63149
Pressure trial 3: scale=1.0400000000000003
Pressure = 3103.81656
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 4
Adaptive temp step = 100
2800 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0475000000000003
Pressure = -1461.730892
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0475000000000003
Pressure = 1522.317569
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.0475000000000003
Pressure = 1526.232291
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 12 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8674.0822817557255
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/2, step_param=1100
Pressure trial 1: scale=1.0325000000000002
Pressure = -2861.603065
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/3, step_param=1200
Pressure trial 1: scale=1.0325000000000002
Pressure = 1461.857633
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/4, step_param=1300
Pressure trial 1: scale=1.0325000000000002
Pressure = 5988.255276
Pressure trial 2: scale=1.0425000000000002
Pressure = -19726.23567
Pressure trial 3: scale=1.0375000000000003
Pressure = -9341.439629
Pressure trial 4: scale=1.0325000000000004
Pressure = 9882.57005
Pressure trial 5: scale=1.0350000000000004
Pressure = -2368.84176
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2000, 2000, 4
Adaptive temp step = 100
2000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 10, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2501.9460209382273 176.88702750741095
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
 current fit
           1   2501.9460209382273        176.88702750741095     
 possibilities:
 current fit
           0   2501.9460209382273        176.88702750741095     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2600, 2600, 4
Adaptive temp step = 100
2600 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/1, step_param=1000
Pressure trial 1: scale=1.0400000000000003
Pressure = 3494.20477
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/2, step_param=1100
Pressure trial 1: scale=1.0400000000000003
Pressure = 10341.09678
Pressure trial 2: scale=1.0500000000000003
Pressure = -22180.59715
Pressure trial 3: scale=1.0450000000000004
Pressure = -10697.08314
Pressure trial 4: scale=1.0400000000000005
Pressure = 19413.7556
Pressure trial 5: scale=1.0425000000000004
Pressure = 4927.32956
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/3, step_param=1200
Pressure trial 1: scale=1.0425000000000004
Pressure = 5440.10618
Pressure trial 2: scale=1.0525000000000004
Pressure = -18833.48251
Pressure trial 3: scale=1.0475000000000005
Pressure = -5880.716825
Pressure trial 4: scale=1.0425000000000006
Pressure = 2453.528897
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2600/4, step_param=1300
Pressure trial 1: scale=1.0425000000000006
Pressure = 1619.74705
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2400, 2400, 8
Adaptive temp step = 100
2400 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/5, step_param=1400
Pressure trial 1: scale=1.0400000000000003
Pressure = 4876.251029
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/6, step_param=1500
Pressure trial 1: scale=1.0400000000000003
Pressure = -7795.668445
Pressure trial 2: scale=1.0350000000000004
Pressure = 7038.95581
Pressure trial 3: scale=1.0375000000000003
Pressure = 10721.6494
Pressure trial 4: scale=1.0400000000000003
Pressure = -4390.20522
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/7, step_param=1600
Pressure trial 1: scale=1.0400000000000003
Pressure = -1671.861268
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2400 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2400/8, step_param=1700
Pressure trial 1: scale=1.0400000000000003
Pressure = -390.84937
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
2400 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 23 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 11}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2413.5618279997543 50.669348997213888
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 5 3 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2413.5618279997543        50.669348997213888     
 possibilities:
 current fit
           0   2413.5618279997543        50.669348997213888     
 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  -8.364607         0.127913          997.368685   17.673858            157.365300    0.00000005    up          0.00000000e+00      Pnma (62)  solid   solid       solid        4.71200609e-10   0.00000000e+00    Both original halves agree  11100         RESOLVED   
1500/1  -8.210663         0.192356          1499.849440  18.109311            7270.251320   -0.00001002   down        0.00000000e+00      P1 (1)     solid   solid       solid        5.58574202e-09   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/1  -8.009524         0.255968          1995.845665  18.797762            7682.510508   -0.00000927   down        0.00000000e+00      P1 (1)     solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2000/2  -8.088034         0.253259          1974.727920  18.587182            4031.843031   -0.00000676   down        8.73570046e-07      P1 (1)     solid   solid       solid        0.00000000e+00   1.77269492e-06    Both original halves agree  21200         RESOLVED   
2000/3  -8.025189         0.256582          2000.634900  18.843139            -460.616050   -0.00001059   down        1.04098605e-06      P1 (1)     solid   solid       solid        9.33424732e-08   1.98862962e-06    Both original halves agree  11300         RESOLVED   
2000/4  -8.031885         0.256355          1998.863545  18.842799            -3592.140357  -0.00000437   down        1.40009932e-07      P1 (1)     solid   solid       solid        1.53369176e-07   6.70814036e-08    Both original halves agree  21400         RESOLVED   
2400/1  -8.050646         0.310032          2417.396935  18.762037            4974.558362   -0.00000205   down        0.00000000e+00      P1 (1)     solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  81100         RESOLVED   
2400/2  -7.916426         0.309546          2413.610830  19.368305            -3902.650186  -0.00001623   down        0.00000000e+00      P1 (1)     solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
2400/3  -8.054315         0.305168          2379.471820  18.675565            8560.453530   -0.00001606   down        1.00962609e-06      P1 (1)     solid   solid       solid        0.00000000e+00   2.02989452e-06    Both original halves agree  21300         RESOLVED   
2400/4  -7.714489         0.302042          2355.096035  20.283521            -6511.399135  0.00000574    up          1.82874238e-05      P1 (1)     liquid  liquid      liquid       2.04161596e-05   1.61586880e-05    Both original halves agree  31400         RESOLVED   
2400/5  -7.718207         0.306898          2392.958715  20.028546            4734.885885   0.00000664    up          2.23035645e-05      P1 (1)     liquid  liquid      liquid       2.01508981e-05   2.28418557e-05    Both original halves agree  31500         RESOLVED   
2400/6  -7.985353         0.307113          2394.637220  19.059559            426.488690    -0.00000330   down        4.93132906e-07      P1 (1)     solid   solid       solid        0.00000000e+00   1.11274808e-06    Both original halves agree  31600         RESOLVED   
2400/7  -7.953422         0.310445          2420.621670  19.089264            6281.520845   -0.00000489   down        1.41763633e-06      P1 (1)     solid   solid       solid        0.00000000e+00   2.94253742e-06    Both original halves agree  31700         RESOLVED   
2400/8  -7.724957         0.312596          2437.390790  19.986473            4782.161589   0.00001716    up          3.37044595e-05      P1 (1)     liquid  liquid      liquid       3.16210820e-05   3.57878369e-05    Both original halves agree  11800         RESOLVED   
2600/1  -7.638383         0.327431          2553.059605  20.517844            -641.101342   0.00000869    up          3.07357593e-05      P1 (1)     liquid  liquid      liquid       3.36796982e-05   2.77918204e-05    Both original halves agree  21100         RESOLVED   
2600/2  -7.669901         0.327566          2554.113595  20.188039            8236.792697   0.00002290    up          4.73920387e-05      P1 (1)     liquid  liquid      liquid       2.93807572e-05   6.54033202e-05    Both original halves agree  11200         RESOLVED   
2600/3  -7.645999         0.331973          2588.478665  20.618019            -3013.678445  0.00000896    up          4.12763760e-05      P1 (1)     liquid  liquid      liquid       3.37848215e-05   4.87679304e-05    Both original halves agree  21300         RESOLVED   
2600/4  -7.661543         0.334690          2609.658975  20.707914            -8608.150218  0.00001130    up          4.65757394e-05      P1 (1)     liquid  liquid      liquid       4.06110156e-05   5.25404632e-05    Both original halves agree  21400         RESOLVED   
2800/1  -7.610904         0.359630          2804.123095  20.516103            7062.774387   0.00001865    up          3.93375732e-05      P1 (1)     liquid  liquid      liquid       4.22993972e-05   3.63757492e-05    Both original halves agree  11100         RESOLVED   
2800/2  -7.615862         0.355168          2769.331845  20.716484            1476.310074   0.00001003    up          5.45392918e-05      P1 (1)     liquid  liquid      liquid       2.84013855e-05   7.78295507e-05    Both original halves agree  11200         RESOLVED   
2800/3  -7.614489         0.362191          2824.095025  20.444263            9663.390384   0.00002316    up          3.50299231e-05      P1 (1)     liquid  liquid      liquid       3.41859970e-05   3.58738492e-05    Both original halves agree  11300         RESOLVED   
2800/4  -7.598870         0.358946          2798.794655  20.620826            4850.844166   0.00002194    up          3.43748808e-05      P1 (1)     liquid  liquid      liquid       4.67084252e-05   2.20413364e-05    Both original halves agree  11400         RESOLVED   
500/1   -8.432358         0.063585          495.787044   17.405840            -85.565240    0.00000024    up          0.00000000e+00      Pnma (62)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 23 trajectories
Wrote phase_pred.csv: {'solid': 12, 'liquid': 11}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/4d0018f2-f5fc-44a6-ad46-2e33286ac9f6/Hf4Si4/Dir_lammps/cost_table.out
Collected 76 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 76
Total wall time                 = 5:21:02
Total seconds                  = 19262
Total GPU hours                = 5.35
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 2413.5618279997543
STD_LMP = 50.66934899721389
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.99443437
  PBE_energy_eV_per_atom = -9.39146556
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 2.45196877e-02 eV/atom
  SEM_PBE_solid = 2.44387377e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.72596568
  PBE_energy_eV_per_atom = -9.13638798
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 3.73029618e-03 eV/atom
  SEM_PBE_liquid = 2.50825314e-03 eV/atom
DH_LMP_raw_PBE = 0.26846870 eV/atom
DH_LMP_PBE = 0.26846870 eV/atom
DH_PBE = 0.25507758 eV/atom
STD_DH_LMP_PBE = 2.48018184e-02 eV/atom
STD_DH_PBE = 2.45671170e-02 eV/atom
COV_DH_PBE_LMP = 6.08421103e-04 (eV/atom)^2
DH_raw_PBE = 0.25507758 eV/atom
MT_PBE = 2293.17423612 K
STD_PBE = 50.35128947 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 3
MT_LMP = 2413.5618279997543
STD_LMP = 50.66934899721389
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -8.01110677
  R2SCAN_energy_eV_per_atom = -28.66482610
  N_solid_R2SCAN = 3
  SEM_lammps_solid_R2SCAN = 4.06948771e-02 eV/atom
  SEM_R2SCAN_solid = 4.55231060e-02 eV/atom
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

Hf4 Si4
1.0
   3.7682256600000001    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.2234471500000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.8623964900000001
Hf Si
4 4
direct
   0.2500000000000000    0.3743924000000000    0.6751441400000000 Hf
   0.7500000000000000    0.6256076000000000    0.3248558600000000 Hf
   0.7500000000000000    0.8743924000000000    0.8248558600000000 Hf
   0.2500000000000000    0.1256076000000000    0.1751441400000000 Hf
   0.2500000000000000    0.8608704700000001    0.5431242300000000 Si
   0.7500000000000000    0.1391295300000000    0.4568747700000000 Si
   0.7500000000000000    0.3608704700000000    0.9568757700000000 Si
   0.2500000000000000    0.6391295299999999    0.0431242300000000 Si

Returned Output Files

No output files have been received yet.

Job 4d0018f2-f5fc-44a6-ad46-2e33286ac9f6

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files