SLUSCHI Job 03f423ad-a0fe-4c49-9101-361523b48e8c

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.457088 ± 0.0206 eV/atom 44.1023 ± 1.99 kJ/mol of atoms	0.000152033 ± 7.24e-06 eV/(atom K) 14.669 ± 0.698 J/(mol of atoms K)
PBE	0.419961 ± 0.0178 eV/atom 40.5201 ± 1.71 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.669 ± 0.698 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.457088 ± 0.0206 eV/atom 44.1023 ± 1.99 kJ/mol of atoms	0.000152033 ± 7.24e-06 eV/(atom K) 14.669 ± 0.698 J/(mol of atoms K)
R2SCAN	0.455195 ± 0.0199 eV/atom 43.9197 ± 1.92 kJ/mol of atoms	Inherited from matched uMLIP estimate 14.669 ± 0.698 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)	57.7143 J/(mol of atoms K) 0.000598167 eV/(atom K)	17.3087 J/(mol of atoms K) 0.000179392 eV/(atom K)
uMLIP (R2SCAN sample set)	57.7143 J/(mol of atoms K) 0.000598167 eV/(atom K)	17.3087 J/(mol of atoms K) 0.000179392 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]
17.5704 ± 0.0789	18.8051 ± 0.0711	1.23471 ± 0.0974

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        12.812709445048000     
   0.0000000000000000       -12.812709445048000        3.2031773612620000     
   12.812709445048000        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.813    13.207    12.813    90.000    90.000    75.964
In UNIT-cell, number of atoms:   24    8 total:    32
Inverse Matrix is:
  -0.0000000000000000        0.0000000000000000        7.8047504650664748E-002
   1.9511876162666187E-002  -7.8047504650664748E-002   0.0000000000000000     
   7.8047504650664748E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   96   32 total:  128
POSCAR_STRCT atoms = 128
Accepted radius = 11 with 128 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [96, 32]
solid atom IDs: 1:128
liquid atom IDs: 129:256
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 = -9223.56521
Pressure trial 2: scale=0.995
Pressure = 17698.59116
Pressure trial 3: scale=0.9974999999999999
Pressure = 4100.128009
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=0.9974999999999999
Pressure = 22325.1522
Pressure trial 2: scale=1.0074999999999998
Pressure = -36680.134
Pressure trial 3: scale=1.0025
Pressure = -7800.537735
Pressure trial 4: scale=0.9974999999999999
Pressure = 22325.1212
Pressure trial 5: scale=0.9999999999999999
Pressure = 7102.07076
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=0.9999999999999999
Pressure = 52312.6816
Pressure trial 2: scale=1.0099999999999998
Pressure = -5249.42478
Pressure trial 3: scale=1.005
Pressure = 22196.73155
Pressure trial 4: scale=1.0074999999999998
Pressure = 8337.505677
Pressure trial 5: scale=1.0099999999999998
Pressure = -5154.07709
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=1.0099999999999998
Pressure = 39112.9778
Pressure trial 2: scale=1.0199999999999998
Pressure = -7908.529768
Pressure trial 3: scale=1.015
Pressure = 16552.49569
Pressure trial 4: scale=1.0174999999999998
Pressure = 5411.45876
Pressure trial 5: scale=1.0199999999999998
Pressure = -7556.71326
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 6616.1042994919990
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=1.0199999999999998
Pressure = 30190.1598
Pressure trial 2: scale=1.0299999999999998
Pressure = -12444.12869
Pressure trial 3: scale=1.025
Pressure = 9756.96136
Pressure trial 4: scale=1.0274999999999999
Pressure = -2346.249503
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 9750.3581130375951
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=1.0274999999999999
Pressure = 31630.6697
Pressure trial 2: scale=1.0374999999999999
Pressure = -9006.746139
Pressure trial 3: scale=1.0325
Pressure = 12582.423281
Pressure trial 4: scale=1.035
Pressure = 2771.0796
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
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': 5, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14274.148164936094
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 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=1000
Pressure trial 1: scale=1.0274999999999999
Pressure = 12572.21739
Pressure trial 2: scale=1.0374999999999999
Pressure = -24968.07218
Pressure trial 3: scale=1.0325
Pressure = -4916.305309
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 5, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14403.114919248435
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 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/2, step_param=1100
Pressure trial 1: scale=1.0274999999999999
Pressure = -8391.80684
Pressure trial 2: scale=1.0225
Pressure = 15423.54819
Pressure trial 3: scale=1.025
Pressure = 5931.47838
Pressure trial 4: scale=1.0274999999999999
Pressure = -5556.67734
Pressure trial 5: scale=1.0262499999999999
Pressure = -1195.897915
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/3, step_param=1200
Pressure trial 1: scale=1.0262499999999999
Pressure = 5974.5939
Pressure trial 2: scale=1.03625
Pressure = -37609.7581
Pressure trial 3: scale=1.03125
Pressure = -16394.02749
Pressure trial 4: scale=1.02625
Pressure = 3693.15811
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/4, step_param=1300
Pressure trial 1: scale=1.02625
Pressure = -541.784946
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=1100
Pressure trial 1: scale=1.0325
Pressure = -2407.43291
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=1200
Pressure trial 1: scale=1.0325
Pressure = -3688.282575
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=1300
Pressure trial 1: scale=1.0325
Pressure = -2615.066919
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2997.2050465619795 106.50275076097329
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   2997.2050465619795        106.50275076097329     
 possibilities:
 current fit
           0   2997.2050465619795        106.50275076097329     
 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  -11.078305        0.128213          995.787859   16.720532            -2934.534870   0.00000023    up          2.79090672e-08              solid   solid       solid        1.25399635e-08   4.32781708e-08    Both original halves agree  11100         RESOLVED   
1500/1  -11.003532        0.191996          1491.167825  16.955839            -11730.167115  0.00000146    up          3.73588222e-08              solid   solid       solid        0.00000000e+00   5.67621181e-08    Both original halves agree  11100         RESOLVED   
2000/1  -10.927181        0.256035          1988.544345  17.027655            3898.672460    -0.00000115   down        9.21216021e-09      P1 (1)  solid   solid       solid        2.68459908e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -10.754302        0.358756          2786.341360  17.311224            22639.838970   -0.00002256   down        3.16285167e-08      P1 (1)  solid   solid       solid        8.61166031e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/2  -10.756227        0.362034          2811.803225  17.327466            20461.757350   -0.00001518   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   5.71023216e-08    Both original halves agree  11200         RESOLVED   
2800/3  -10.699475        0.365879          2841.665925  17.796844            -19701.695525  -0.00003830   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
2800/4  -10.758800        0.355240          2759.033200  17.305180            23022.943550   -0.00002014   down        3.51161626e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.21927663e-07    Both original halves agree  11400         RESOLVED   
3200/1  -10.263013        0.413015          3207.750620  18.985074            -7982.412509   0.00001584    up          4.86359264e-05      P1 (1)  liquid  liquid      liquid       5.55983052e-05   4.16735475e-05    Both original halves agree  11100         RESOLVED   
3200/2  -10.276167        0.412095          3200.610755  18.907359            -5884.411415   0.00001529    up          2.83873370e-05      P1 (1)  liquid  liquid      liquid       2.97590560e-05   2.70156180e-05    Both original halves agree  11200         RESOLVED   
3200/3  -10.266826        0.411497          3195.962815  18.903833            -2201.409838   -0.00000029   down        7.88255373e-05      P1 (1)  liquid  liquid      liquid       8.90277795e-05   6.86232952e-05    Both original halves agree  31300         RESOLVED   
3200/4  -10.271946        0.407594          3165.650885  18.899026            -2916.970302   0.00002088    up          6.45459856e-05      P1 (1)  liquid  liquid      liquid       5.75528502e-05   6.81667802e-05    Both original halves agree  11400         RESOLVED   
3600/1  -10.163995        0.461921          3587.591940  19.476921            -16830.650425  0.00001462    up          6.61894845e-05      P1 (1)  liquid  liquid      liquid       8.27159194e-05   4.96630495e-05    Both original halves agree  11100         RESOLVED   
500/1   -11.141321        0.065025          505.026324   16.545718            1853.843023    -0.00000019   down        8.84756728e-09              solid   solid       solid        1.95284910e-08   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 (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/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                 = 1:53:08
Total seconds                  = 6788
Total GPU hours                = 1.89
====================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src ===
/data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/Dir_lammps
['Mo', 'Ta']
elements: ['Mo', 'Ta']
counts: [96, 32]
solid atom IDs: 1:128
liquid atom IDs: 129:256
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
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 13 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2997.8006010922159 106.71367041466488
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   2997.8006010922159        106.71367041466488     
 possibilities:
 current fit
           0   2997.8006010922159        106.71367041466488     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3000.0000000000000 K
next job: 8 MD duplicate(s) at 2800.0000000000000 K
3000, 3000, 4
Adaptive temp step = 100
3000 K: 0/4 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/1, step_param=1000
Pressure trial 1: scale=1.0325
Pressure = -22792.89437
Pressure trial 2: scale=1.0275
Pressure = 104.341578
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/2, step_param=1100
Pressure trial 1: scale=1.0275
Pressure = -2301.866586
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/3, step_param=1200
Pressure trial 1: scale=1.0275
Pressure = 6527.4203
Pressure trial 2: scale=1.0375
Pressure = -29894.264387
Pressure trial 3: scale=1.0325000000000002
Pressure = -14743.81718
Pressure trial 4: scale=1.0275000000000003
Pressure = 8048.77957
Pressure trial 5: scale=1.0300000000000002
Pressure = -2603.01396
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3000/4, step_param=1300
Pressure trial 1: scale=1.0300000000000002
Pressure = 2607.915281
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
2800, 2800, 8
Adaptive temp step = 100
2800 K: 4/8 usable completed; 4 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/5, step_param=1400
Pressure trial 1: scale=1.02625
Pressure = 641.456228
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 5/8 usable completed; 5 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/6, step_param=1500
Pressure trial 1: scale=1.02625
Pressure = 5666.38609
Pressure trial 2: scale=1.0362500000000001
Pressure = -33217.2958
Pressure trial 3: scale=1.0312500000000002
Pressure = -19995.12845
Pressure trial 4: scale=1.0262500000000003
Pressure = -639.36957
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 6/8 usable completed; 6 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/7, step_param=1600
Pressure trial 1: scale=1.0262500000000003
Pressure = 1880.65654
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 7/8 usable completed; 7 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/8, step_param=1700
Pressure trial 1: scale=1.0262500000000003
Pressure = 2804.23843
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 8/8 usable completed; 8 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'solid': 14, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3006.4966066364514 46.154019321059742
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 8 0 8
3000 2 2 4
3200 0 4 4
3600 0 1 1
 current fit
           1   3006.4966066364514        46.154019321059742     
 possibilities:
 current fit
           0   3006.4966066364514        46.154019321059742     
 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  -11.078305        0.128213          995.787859   16.720532            -2934.534870   0.00000023    up          2.79090672e-08              solid   solid       solid        1.25399635e-08   4.32781708e-08    Both original halves agree  11100         RESOLVED   
1500/1  -11.003532        0.191996          1491.167825  16.955839            -11730.167115  0.00000146    up          3.73588222e-08              solid   solid       solid        0.00000000e+00   5.67621181e-08    Both original halves agree  11100         RESOLVED   
2000/1  -10.927181        0.256035          1988.544345  17.027655            3898.672460    -0.00000115   down        9.21216021e-09      P1 (1)  solid   solid       solid        2.68459908e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/1  -10.754302        0.358756          2786.341360  17.311224            22639.838970   -0.00002256   down        3.16285167e-08      P1 (1)  solid   solid       solid        8.61166031e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
2800/2  -10.756227        0.362034          2811.803225  17.327466            20461.757350   -0.00001518   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   5.71023216e-08    Both original halves agree  11200         RESOLVED   
2800/3  -10.699475        0.365879          2841.665925  17.796844            -19701.695525  -0.00003830   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11300         RESOLVED   
2800/4  -10.758800        0.355240          2759.033200  17.305180            23022.943550   -0.00002014   down        3.51161626e-08      P1 (1)  solid   solid       solid        0.00000000e+00   1.21927663e-07    Both original halves agree  11400         RESOLVED   
2800/5  -10.759559        0.360082          2796.638180  17.320483            20906.551750   -0.00002388   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11500         RESOLVED   
2800/6  -10.750132        0.361252          2805.727450  17.374451            16627.412900   -0.00002475   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11600         RESOLVED   
2800/7  -10.753923        0.367502          2854.268100  17.412310            11732.062810   -0.00003171   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11700         RESOLVED   
2800/8  -10.759552        0.360703          2801.459570  17.313446            22558.731300   -0.00001950   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11800         RESOLVED   
3000/1  -10.567812        0.391415          3039.989515  18.131064            -16991.686405  -0.00001914   down        0.00000000e+00      P1 (1)  solid   solid       solid        4.69619270e-07   0.00000000e+00    Both original halves agree  11100         RESOLVED   
3000/2  -10.681760        0.391815          3043.096220  17.681141            1500.758682    -0.00002486   down        0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11200         RESOLVED   
3000/3  -10.300677        0.386052          2998.342135  18.900351            -15035.305270  0.00000896    up          5.73169416e-05      P1 (1)  liquid  liquid      liquid       5.82731598e-05   5.63607234e-05    Both original halves agree  11300         RESOLVED   
3000/4  -10.295494        0.382473          2970.540420  18.883568            -10198.244820  0.00001215    up          5.09750166e-05      P1 (1)  liquid  liquid      liquid       5.15994295e-05   5.03506036e-05    Both original halves agree  11400         RESOLVED   
3200/1  -10.263013        0.413015          3207.750620  18.985074            -7982.412509   0.00001584    up          4.86359264e-05      P1 (1)  liquid  liquid      liquid       5.55983052e-05   4.16735475e-05    Both original halves agree  11100         RESOLVED   
3200/2  -10.276167        0.412095          3200.610755  18.907359            -5884.411415   0.00001529    up          2.83873370e-05      P1 (1)  liquid  liquid      liquid       2.97590560e-05   2.70156180e-05    Both original halves agree  11200         RESOLVED   
3200/3  -10.266826        0.411497          3195.962815  18.903833            -2201.409838   -0.00000029   down        7.88255373e-05      P1 (1)  liquid  liquid      liquid       8.90277795e-05   6.86232952e-05    Both original halves agree  31300         RESOLVED   
3200/4  -10.271946        0.407594          3165.650885  18.899026            -2916.970302   0.00002088    up          6.45459856e-05      P1 (1)  liquid  liquid      liquid       5.75528502e-05   6.81667802e-05    Both original halves agree  11400         RESOLVED   
3600/1  -10.163995        0.461921          3587.591940  19.476921            -16830.650425  0.00001462    up          6.61894845e-05      P1 (1)  liquid  liquid      liquid       8.27159194e-05   4.96630495e-05    Both original halves agree  11100         RESOLVED   
500/1   -11.141321        0.065025          505.026324   16.545718            1853.843023    -0.00000019   down        8.84756728e-09              solid   solid       solid        1.95284910e-08   0.00000000e+00    Both original halves agree  11100         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 21 trajectories
Wrote phase_pred.csv: {'solid': 14, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/03f423ad-a0fe-4c49-9101-361523b48e8c/Mo24Ta8/Dir_lammps/cost_table.out
Collected 79 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 21
Total log files (incl. subruns)  = 79
Total wall time                 = 3:37:46
Total seconds                  = 13066
Total GPU hours                = 3.63
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 16
MT_LMP = 3006.4966066364514
STD_LMP = 46.15401932105974
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.73012723
  PBE_energy_eV_per_atom = -10.82544093
  N_solid_PBE = 10
  SEM_lammps_solid_PBE = 1.82322094e-02 eV/atom
  SEM_PBE_solid = 1.67127486e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.27303945
  PBE_energy_eV_per_atom = -10.40547954
  N_liquid_PBE = 6
  SEM_lammps_liquid_PBE = 9.57635849e-03 eV/atom
  SEM_PBE_liquid = 6.04040845e-03 eV/atom
DH_LMP_raw_PBE = 0.45708777 eV/atom
DH_LMP_PBE = 0.45708777 eV/atom
DH_PBE = 0.41996139 eV/atom
STD_DH_LMP_PBE = 2.05941764e-02 eV/atom
STD_DH_PBE = 1.77708329e-02 eV/atom
COV_DH_PBE_LMP = 3.56885224e-04 (eV/atom)^2
Cp_solid_PBE = 5.98166992e-04 eV/atom/K
Cp_liquid_PBE = 1.79392090e-04 eV/atom/K
Cp_avg_PBE = 0.00000000e+00 eV/atom/K
DeltaT_PBE = 293.33 K
DH_raw_PBE = 0.41996139 eV/atom
MT_PBE = 2762.29770120 K
STD_PBE = 50.77559020 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 16
MT_LMP = 3006.4966066364514
STD_LMP = 46.15401932105974
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.73012723
  R2SCAN_energy_eV_per_atom = -31.34846757
  N_solid_R2SCAN = 10
  SEM_lammps_solid_R2SCAN = 1.82322094e-02 eV/atom
  SEM_R2SCAN_solid = 1.88821611e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.27303945
  R2SCAN_energy_eV_per_atom = -30.89327210
  N_liquid_R2SCAN = 6
  SEM_lammps_liquid_R2SCAN = 9.57635849e-03 eV/atom
  SEM_R2SCAN_liquid = 6.22116045e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.45708777 eV/atom
DH_LMP_R2SCAN = 0.45708777 eV/atom
DH_R2SCAN = 0.45519547 eV/atom
STD_DH_LMP_R2SCAN = 2.05941764e-02 eV/atom
STD_DH_R2SCAN = 1.98806148e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.98544139e-04 (eV/atom)^2
Cp_solid_R2SCAN = 5.98166992e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.79392090e-04 eV/atom/K
Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K
DeltaT_R2SCAN = 293.33 K
DH_raw_R2SCAN = 0.45519547 eV/atom
MT_R2SCAN = 2994.04994475 K
STD_R2SCAN = 55.38279033 K
=== DFT corrections end ===

Submitted POSCAR

Mo3Ta BCC ATAT SQS xTa=0.25
1.0
-3.203177361262 0.000000000000 -6.406354722524
3.203177361262 0.000000000000 -6.406354722524
0.000000000000 -12.812709445048 3.203177361262
Mo Ta
24 8
Direct
0.000000000000 0.000000000000 0.000000000000
0.062500000000 0.062500000000 0.250000000000
0.593750000000 0.093750000000 0.875000000000
0.187500000000 0.187500000000 0.750000000000
0.656250000000 0.156250000000 0.125000000000
0.250000000000 0.250000000000 0.000000000000
0.312500000000 0.312500000000 0.250000000000
0.781250000000 0.281250000000 0.625000000000
0.375000000000 0.375000000000 0.500000000000
0.843750000000 0.343750000000 0.875000000000
0.437500000000 0.437500000000 0.750000000000
0.031250000000 0.531250000000 0.625000000000
0.093750000000 0.593750000000 0.875000000000
0.906250000000 0.406250000000 0.125000000000
0.500000000000 0.500000000000 0.000000000000
0.968750000000 0.468750000000 0.375000000000
0.156250000000 0.656250000000 0.125000000000
0.218750000000 0.718750000000 0.375000000000
0.687500000000 0.687500000000 0.750000000000
0.750000000000 0.750000000000 0.000000000000
0.406250000000 0.906250000000 0.125000000000
0.875000000000 0.875000000000 0.500000000000
0.468750000000 0.968750000000 0.375000000000
0.937500000000 0.937500000000 0.750000000000
0.531250000000 0.031250000000 0.625000000000
0.125000000000 0.125000000000 0.500000000000
0.718750000000 0.218750000000 0.375000000000
0.562500000000 0.562500000000 0.250000000000
0.625000000000 0.625000000000 0.500000000000
0.281250000000 0.781250000000 0.625000000000
0.343750000000 0.843750000000 0.875000000000
0.812500000000 0.812500000000 0.250000000000

Returned Output Files

No output files have been received yet.

Job 03f423ad-a0fe-4c49-9101-361523b48e8c

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files