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Job 583dde8f-774f-45d9-843c-e52ae06084cb

Job Information

Name
HfO2
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: [[1.20903644e+01 0.00000000e+00 0.00000000e+00] [8.03270771e-16 1.31184072e+01 0.00000000e+00] [1.54503006e-15 1.54503006e-15 2.52322558e+01]]
Materials Project
mp-aaaaaano
Status
Completed
Worker
sc022-1815649
Created
20260611 08:09:59
Updated
20260622 14:33:22

Melting Temperature

uMLIP: 2879 +/- 116 K
Expt Correction: 2641 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:
  -10.055845180000000        5.1506447000000000        1.6378198600000000     
   4.9995451700000002        10.301289400000000        4.4572242499999994     
   5.6754840000000001E-002   5.1506447000000000       -10.552268359999999     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.416    12.287    11.742    87.494    86.289    85.878
In UNIT-cell, number of atoms:    4    8 total:    12
Inverse Matrix is:
  -8.0368473234779123E-002   3.8326732653062051E-002   3.7150079286550038E-003
   3.2358408776801600E-002   6.4716817553603201E-002   3.2358408776801600E-002
   1.5362134594839139E-002   3.1794923088250625E-002  -7.8951980771340399E-002
In SUPER-cell, number of atoms:   48   96 total:  144
POSCAR_STRCT atoms = 144
Accepted radius = 11 with 144 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [48, 96]
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 = 5269.014963
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -45941.495300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -21413.117500
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5269.010772
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -8256.268650
Step reduced to 0.00125
New scale = 1.0012500000000002
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0012500000000002
==============================
Iteration 1
Current scale = 1.0012500000000002
Pressure = 19550.391880
New scale = 1.0112500000000002
==============================
Iteration 2
Current scale = 1.0112500000000002
Pressure = -34045.108900
Step reduced to 0.005
New scale = 1.0062500000000003
==============================
Iteration 3
Current scale = 1.0062500000000003
Pressure = -8186.891360
New scale = 1.0012500000000004
==============================
Iteration 4
Current scale = 1.0012500000000004
Pressure = 19550.427580
Step reduced to 0.0025
New scale = 1.0037500000000004
==============================
Iteration 5
Current scale = 1.0037500000000004
Pressure = 5366.945980
New scale = 1.0062500000000003
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0062500000000003
==============================
Iteration 1
Current scale = 1.0062500000000003
Pressure = 19724.349400
New scale = 1.0162500000000003
==============================
Iteration 2
Current scale = 1.0162500000000003
Pressure = -30113.587600
Step reduced to 0.005
New scale = 1.0112500000000004
==============================
Iteration 3
Current scale = 1.0112500000000004
Pressure = -7236.302444
New scale = 1.0062500000000005
==============================
Iteration 4
Current scale = 1.0062500000000005
Pressure = 19820.807000
Step reduced to 0.0025
New scale = 1.0087500000000005
==============================
Iteration 5
Current scale = 1.0087500000000005
Pressure = 5388.980592
New scale = 1.0112500000000004
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0112500000000004
==============================
Iteration 1
Current scale = 1.0112500000000004
Pressure = 27444.799350
New scale = 1.0212500000000004
==============================
Iteration 2
Current scale = 1.0212500000000004
Pressure = -17324.044510
Step reduced to 0.005
New scale = 1.0162500000000005
==============================
Iteration 3
Current scale = 1.0162500000000005
Pressure = 5695.643820
Step reduced to 0.0025
New scale = 1.0187500000000005
==============================
Iteration 4
Current scale = 1.0187500000000005
Pressure = -10525.610480
Step reduced to 0.00125
New scale = 1.0175000000000005
==============================
Iteration 5
Current scale = 1.0175000000000005
Pressure = 3841.825403
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/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 = 6638.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.7509135116834
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 39820.421200
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 13268.454500
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -7882.543080
Step reduced to 0.005
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -8798.666277
New scale = 1.0275000000000007
==============================
Iteration 5
Current scale = 1.0275000000000007
Pressure = 3628.180091
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9752.25 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9736.9490015782885
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
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 55134.992090
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 30920.059033
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = 6992.930440
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = -6543.204290
Step reduced to 0.005
New scale = 1.0525000000000009
==============================
Iteration 5
Current scale = 1.0525000000000009
Pressure = -198.277100
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14270.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14286.817221715943
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
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 28000.373400
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = 3497.119500
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14393.35 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14393.127929158280
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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000007
==============================
Iteration 1
Current scale = 1.0275000000000007
Pressure = 16153.729430
New scale = 1.0375000000000008
==============================
Iteration 2
Current scale = 1.0375000000000008
Pressure = -14517.440050
Step reduced to 0.005
New scale = 1.0325000000000009
==============================
Iteration 3
Current scale = 1.0325000000000009
Pressure = -1294.829327
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 1763.272390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0325000000000009
==============================
Iteration 1
Current scale = 1.0325000000000009
Pressure = 11163.926370
New scale = 1.0425000000000009
==============================
Iteration 2
Current scale = 1.0425000000000009
Pressure = -17601.841850
Step reduced to 0.005
New scale = 1.037500000000001
==============================
Iteration 3
Current scale = 1.037500000000001
Pressure = -4452.188880
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 1573.965160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 22176.322200
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -3459.211460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0475000000000008
==============================
Iteration 1
Current scale = 1.0475000000000008
Pressure = 1481.821070
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
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 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2872.46 K
Uncertainty = 306.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2874.1899621189718 311.81604916060502
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = 22834.679900
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = -8814.349499
Step reduced to 0.005
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = -2361.349089
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
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 |        1 |        0 |        1
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2872.87 K
Uncertainty = 183.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.3786872529354 184.65192045311932
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0225000000000006
==============================
Iteration 1
Current scale = 1.0225000000000006
Pressure = 8795.403742
New scale = 1.0325000000000006
==============================
Iteration 2
Current scale = 1.0325000000000006
Pressure = -27194.778770
Step reduced to 0.005
New scale = 1.0275000000000007
==============================
Iteration 3
Current scale = 1.0275000000000007
Pressure = -6074.124580
New scale = 1.0225000000000009
==============================
Iteration 4
Current scale = 1.0225000000000009
Pressure = 8012.051800
Step reduced to 0.0025
New scale = 1.0250000000000008
==============================
Iteration 5
Current scale = 1.0250000000000008
Pressure = -3028.027772
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = 3728.667330
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000008
==============================
Iteration 1
Current scale = 1.0250000000000008
Pressure = 1829.120304
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2879.57 K
Uncertainty = 116.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.2414295754415 115.78247355224521
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2879.2414295754415        115.78247355224521     
 possibilities:
 current fit
           0   2879.2414295754415        115.78247355224521     
 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  -10.048371        0.127971          993.472926   11.993716            -3127.662860   0.00000066    up          1.100e-08           P1 (1)
1500/1  -9.975790         0.193155          1499.520510  12.162054            426.540694     -0.00000079   down        5.480e-08           P1 (1)
2000/1  -9.896507         0.258634          2007.850965  12.353758            1400.848595    -0.00000349   down        2.200e-07           P1 (1)
2400/1  -9.826439         0.307854          2389.957685  12.533666            2659.015280    -0.00000105   down        9.060e-09           P1 (1)
2400/2  -9.831613         0.309998          2406.607895  12.477302            5843.214245    -0.00000375   down        4.600e-08           P1 (1)
2400/3  -9.829679         0.308690          2396.452475  12.490729            4041.768543    -0.00000643   down        1.140e-07           P1 (1)
2400/4  -9.834446         0.311154          2415.576120  12.460935            6479.893240    -0.00000301   down        5.610e-08           P1 (1)
2800/1  -9.742524         0.364286          2828.058335  12.832551            -6286.461098   -0.00000405   down        9.230e-08           P1 (1)
2800/2  -9.733986         0.360029          2795.013575  12.832597            -6006.748025   -0.00000742   down        7.770e-08           P1 (1)
2800/3  -9.685298         0.369362          2867.468325  13.066024            -18675.845815  -0.00001018   down        2.710e-07           P1 (1)
2800/4  -9.566973         0.359581          2791.536015  13.444414            8107.053000    0.00000423    up          6.000e-06           P1 (1)
3200/1  -9.444269         0.411878          3197.528145  14.359647            27410.680350   0.00000592    up          3.490e-05           P1 (1)
3200/2  -9.449210         0.409947          3182.536965  14.259057            25756.312750   0.00000717    up          2.900e-05           P1 (1)
3200/3  -9.433851         0.407504          3163.571725  14.329376            26311.492835   0.00000840    up          3.900e-05           P1 (1)
3200/4  -9.448840         0.407747          3165.462750  14.533833            22427.420160   0.00000306    up          4.580e-05           P1 (1)
3600/1  -9.353867         0.463896          3601.357335  15.091945            15893.490116   0.00000517    up          5.060e-05           P1 (1)
500/1   -10.119162        0.064157          498.070566   11.809053            858.316473     0.00000022    up          4.300e-10           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
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 |        4 |        0 |        4
    2800 |        3 |        1 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2878.96 K
Uncertainty = 115.13 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/583dde8f-774f-45d9-843c-e52ae06084cb/Hf4O8/Dir_lammps/cost_table.out
Collected 70 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 70
Total wall time                 = 17:21:24
Total seconds                  = 62484
Total GPU hours                = 17.36
====================================
Submitted POSCAR 
Hf4 O8
1.0
   5.0279225900000002    0.0000000000000000   -0.8189099300000000
   0.0000000000000000    5.1506447000000000    0.0000000000000000
  -0.0283774200000000    0.0000000000000000    5.2761341799999997
Hf O
4 8
direct
   0.2761357800000000    0.4580646800000000    0.7079073299999999 Hf
   0.7238642199999999    0.9580646800000000    0.7920926700000001 Hf
   0.7238642199999999    0.5419353200000000    0.2920926700000000 Hf
   0.2761357800000000    0.0419353200000000    0.2079073300000000 Hf
   0.4479978200000000    0.7425259500000000    0.9785779900000000 O
   0.5520021800000000    0.2425259500000000    0.5214220100000000 O
   0.5520021800000000    0.2574740500000000    0.0214220100000000 O
   0.4479978200000000    0.7574740500000000    0.4785779900000000 O
   0.0683607800000000    0.3307588800000000    0.3462527800000000 O
   0.9316392200000000    0.8307588800000000    0.1537472200000000 O
   0.9316392200000000    0.6692411200000000    0.6537472200000000 O
   0.0683607800000000    0.1692411200000000    0.8462527800000000 O

Returned Output Files

No output files have been received yet.