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Job 24739ef5-b520-4b6f-9b97-96e5c34b0752

Job Information

Name
TiAl3
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.23989122e+01 0.00000000e+00 0.00000000e+00] [8.46370196e-16 1.38222742e+01 0.00000000e+00] [1.52673377e-15 1.52673377e-15 2.49334546e+01]]
Materials Project
mp-542915
Status
Completed
Worker
sc022-1815649
Created
20260616 21:46:15
Updated
20260622 14:33:00

Melting Temperature

uMLIP: 2458 +/- 45 K
PBE Correction: 2287 K
Expt Correction: 1915 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit
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:
   10.619136630000000        0.0000000000000000       -4.3264058399999996     
   4.1250769099999998       -3.4931930000000002        10.124975360000001     
  -1.7748830699999996       -10.469241560000000       -4.3564342400000005     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.467    11.478    11.478    96.477    90.000    90.000
In UNIT-cell, number of atoms:    1    3 total:     4
Inverse Matrix is:
   8.0763807041300581E-002   3.0177948589815561E-002  -1.0069248871959698E-002
  -1.4029732185153952E-008  -3.5938643549559383E-002  -8.3526526435710971E-002
  -3.2904471640939049E-002   7.4071589938582205E-002  -2.4714909670335829E-002
In SUPER-cell, number of atoms:   24   72 total:   96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [24, 72]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 7794.421520
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19987.545400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -6446.466030
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 7794.422880
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 615.665228
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 19108.551800
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -8806.446450
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 4567.197282
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 25028.672800
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -1256.620309
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 22761.082800
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -39.464043
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    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 = 6610.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6627.9143056627408
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
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 50409.586400
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 21140.000020
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = 16030.137720
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = 3189.323950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10830.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10799.386185983634
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
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 23030.925800
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 5007.510460
New scale = 1.0475000000000003
==============================
Iteration 3
Current scale = 1.0475000000000003
Pressure = -5534.156319
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = 757.277628
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        0 |        1 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2049.89 K
Uncertainty = 10857.74 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10851.814446809707
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -4170.600293
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -1050.771021
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 837.858359
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -2643.635300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -4178.774142
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -2407.133004
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2413.52 K
Uncertainty = 9164.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2413.5200172144005 9182.7105976845305
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 2396.790254
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0575000000000003
==============================
Iteration 1
Current scale = 1.0575000000000003
Pressure = 5913.373340
New scale = 1.0675000000000003
==============================
Iteration 2
Current scale = 1.0675000000000003
Pressure = -3632.921937
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0675000000000003
==============================
Iteration 1
Current scale = 1.0675000000000003
Pressure = 3246.755420
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2502.84 K
Uncertainty = 178.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2502.1244502854033 177.54490697293988
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   2502.1244502854033        177.54490697293988     
 possibilities:
 current fit
           0   2502.1244502854033        177.54490697293988     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 19276.736300
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = 4069.748660
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 4106.354550
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 1077.583227
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -7449.435080
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 2
Current scale = 1.0475000000000005
Pressure = 4954.535950
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -7023.788610
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 13428.619390
Step reduced to 0.0025
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 8134.189900
New scale = 1.0425000000000004
==============================
Iteration 4
Current scale = 1.0425000000000004
Pressure = -213.632150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 555.809790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = 10430.261430
New scale = 1.0525000000000004
==============================
Iteration 2
Current scale = 1.0525000000000004
Pressure = -7449.245250
Step reduced to 0.005
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = -20127.865500
New scale = 1.0425000000000006
==============================
Iteration 4
Current scale = 1.0425000000000006
Pressure = -5446.611895
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = 2583.945470
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 14207.689660
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 3962.167677
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        7 |        1 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2457.99 K
Uncertainty = 44.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2458.0740094671291 44.881703474465240
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 7 1 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2458.0740094671291        44.881703474465240     
 possibilities:
 current fit
           0   2458.0740094671291        44.881703474465240     
 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   
------  ----------------  ----------------  -----------  -------------------  ------------  ------------  ----------  ------------------  ------
1000/1  -5.047999         0.129706          1008.700377  16.458905            1394.815574   -0.00000026   down        9.580e-09           P1 (1)
1500/1  -4.968059         0.191086          1486.043135  16.861952            490.200816    -0.00000002   down        7.690e-08                 
2000/1  -4.880832         0.257405          2001.800000  17.322559            533.540465    -0.00000046   down        4.530e-08           P1 (1)
2000/2  -4.883522         0.257946          2006.005335  17.319300            610.408693    -0.00000055   down        2.340e-09           P1 (1)
2000/3  -4.880464         0.256504          1994.788085  17.319853            1123.961859   -0.00000091   down        5.110e-09           P1 (1)
2000/4  -4.878725         0.255209          1984.716750  17.316204            1513.407802   0.00000024    up          1.380e-07           P1 (1)
2400/1  -4.473413         0.306380          2382.667600  20.107591            -461.990582   0.00001753    up          7.570e-05           P1 (1)
2400/2  -4.706105         0.303594          2361.000885  18.406394            -3815.362458  0.00000356    up          2.000e-06           P1 (1)
2400/3  -4.795943         0.308071          2395.819695  17.772368            2808.919292   -0.00000539   down        3.740e-08           P1 (1)
2400/4  -4.707992         0.306696          2385.127615  18.158983            8219.881088   0.00000407    up          9.190e-07           P1 (1)
2400/5  -4.736215         0.306514          2383.707535  18.185082            -55.058515    -0.00000076   down        1.900e-07           P1 (1)
2400/6  -4.767258         0.308234          2397.086115  17.985390            -430.861079   -0.00000431   down        1.660e-09           P1 (1)
2400/7  -4.780177         0.308390          2398.301185  18.014194            -5272.482756  -0.00000202   down        4.420e-07           P1 (1)
2400/8  -4.756175         0.308247          2397.184075  18.080627            -1793.647273  -0.00000659   down        2.090e-07           P1 (1)
2600/1  -4.429103         0.331715          2579.698120  20.571775            -1367.279667  0.00001267    up          1.770e-04           P1 (1)
2600/2  -4.426524         0.334816          2603.809940  20.655373            -2912.145438  0.00001246    up          9.710e-05           P1 (1)
2600/3  -4.429783         0.331742          2579.901325  20.594240            -1588.079606  0.00001333    up          1.240e-04           P1 (1)
2600/4  -4.412006         0.329828          2565.017925  20.707657            -953.840959   0.00001903    up          7.970e-05           P1 (1)
2800/1  -4.382555         0.351863          2736.385510  20.936307            549.918136    0.00001556    up          1.360e-04           P1 (1)
2800/2  -4.387482         0.355120          2761.709910  20.921800            -928.223418   0.00001392    up          9.520e-05           P1 (1)
2800/3  -4.387355         0.358329          2786.664505  20.963640            -35.563390    0.00001100    up          1.760e-04           P1 (1)
2800/4  -4.393666         0.356986          2776.223925  20.907099            -1041.638540  0.00001080    up          1.050e-04           P1 (1)
500/1   -5.116408         0.064036          497.999312   16.149036            -184.635565   0.00000021    up          1.070e-10           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        7 |        1 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2458.45 K
Uncertainty = 45.15 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/24739ef5-b520-4b6f-9b97-96e5c34b0752/TiAl3/Dir_lammps/cost_table.out
Collected 71 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 71
Total wall time                 = 19:33:35
Total seconds                  = 70415
Total GPU hours                = 19.56
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2458.446741618394
STD_LMP = 45.149828801442816
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -4.76535065
  PBE_energy_eV_per_atom = -4.78430489
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -4.43159551
  PBE_energy_eV_per_atom = -4.47161576
DH_LMP_raw_PBE = 0.33375514 eV/atom
DH_LMP_PBE = 0.30214738 eV/atom
DH_PBE = 0.28108137 eV/atom
Cp_solid_PBE = 1.77121847e-04 eV/atom/K
Cp_liquid_PBE = 2.17975130e-04 eV/atom/K
Cp_avg_PBE = 1.97548489e-04 eV/atom/K
DeltaT_PBE = 160.00 K
DH_raw_PBE = 0.31268913 eV/atom
MT_PBE = 2287.04142540 K
Submitted POSCAR 
Ti1 Al3
1.0
   3.5397122099999998    0.0000000000000000   -1.4421352800000000
  -0.5875484600000001    3.4906086400000000   -1.4421352800000000
  -0.0010918800000000   -0.0012921800000000    5.0624876800000003
Ti Al
1 3
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Ti
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Al
   0.2500000000000000    0.7500000000000000    0.5000000000000000 Al
   0.7500000000000000    0.2500000000000000    0.5000000000000000 Al

Returned Output Files

No output files have been received yet.