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Job 8a1d49f6-6f2d-4014-b08f-eeb8e4856063

Job Information

Name
HfO2
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-550893
Status
Completed
Worker
dt-login02.delta.ncsa.illinois.edu-4158253
Created
20260717 11:57:21
Updated
20260813 15:43:38

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3350 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:
  -7.5482388299999990        0.0000000000000000        7.5482388299999990     
   7.5482388299999990        5.0321592199999996        7.5482388299999990     
  -2.5160796099999994        10.064318439999999       -2.5160796099999994     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.675    11.801    10.675    84.232    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -6.6240617349411571E-002   5.6777672013781345E-002  -2.8388836006890673E-002
   0.0000000000000000        2.8388836006890666E-002   8.5166508020672008E-002
   6.6240617349411571E-002   5.6777672013781345E-002  -2.8388836006890673E-002
In SUPER-cell, number of atoms:   42   84 total:  126
POSCAR_STRCT atoms = 126
Accepted radius = 11 with 126 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [42, 84]
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 = 34655.381400
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13213.295050
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 9792.977260
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -1598.313090
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 29814.568000
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -15974.413836
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 7459.247250
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -4415.310060
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 25101.520200
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -18209.981660
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 7067.617220
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -8761.530720
Step reduced to 0.00125
New scale = 1.0212500000000002
==============================
Iteration 5
Current scale = 1.0212500000000002
Pressure = -1302.185231
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0212500000000002
==============================
Iteration 1
Current scale = 1.0212500000000002
Pressure = 26652.181000
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -8125.835918
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = 5406.447400
Step reduced to 0.0025
New scale = 1.0287500000000003
==============================
Iteration 4
Current scale = 1.0287500000000003
Pressure = -454.634800
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/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 = 6630.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.1824764465255
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: 1.0287500000000003
==============================
Iteration 1
Current scale = 1.0287500000000003
Pressure = 39781.402800
New scale = 1.0387500000000003
==============================
Iteration 2
Current scale = 1.0387500000000003
Pressure = 740.568097
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/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 = 9739.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9746.7512740831826
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: 1.0387500000000003
==============================
Iteration 1
Current scale = 1.0387500000000003
Pressure = 45531.517000
New scale = 1.0487500000000003
==============================
Iteration 2
Current scale = 1.0487500000000003
Pressure = 21926.340500
New scale = 1.0587500000000003
==============================
Iteration 3
Current scale = 1.0587500000000003
Pressure = -28.078400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/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 = 14296.86 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14287.752399298743
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: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = -28405.311973
Step reduced to 0.005
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = -7092.573180
New scale = 1.0487500000000005
==============================
Iteration 3
Current scale = 1.0487500000000005
Pressure = -432.144350
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13767.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13761.280513589785
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 1597.440070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0487500000000005
==============================
Iteration 1
Current scale = 1.0487500000000005
Pressure = 5167.637280
New scale = 1.0587500000000005
==============================
Iteration 2
Current scale = 1.0587500000000005
Pressure = -9603.720700
Step reduced to 0.005
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = -2340.038830
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0537500000000006
==============================
Iteration 1
Current scale = 1.0537500000000006
Pressure = -4331.486806
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0587500000000003
==============================
Iteration 1
Current scale = 1.0587500000000003
Pressure = -6357.041170
Step reduced to 0.005
New scale = 1.0537500000000004
==============================
Iteration 2
Current scale = 1.0537500000000004
Pressure = 5498.027823
Step reduced to 0.0025
New scale = 1.0562500000000004
==============================
Iteration 3
Current scale = 1.0562500000000004
Pressure = -7646.892793
Step reduced to 0.00125
New scale = 1.0550000000000004
==============================
Iteration 4
Current scale = 1.0550000000000004
Pressure = 8965.683890
Step reduced to 0.000625
New scale = 1.0556250000000005
==============================
Iteration 5
Current scale = 1.0556250000000005
Pressure = 6573.837040
New scale = 1.0562500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = -7767.843650
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 2
Current scale = 1.0512500000000007
Pressure = 17104.708730
Step reduced to 0.0025
New scale = 1.0537500000000006
==============================
Iteration 3
Current scale = 1.0537500000000006
Pressure = 12145.636570
New scale = 1.0562500000000006
==============================
Iteration 4
Current scale = 1.0562500000000006
Pressure = -8271.174490
Step reduced to 0.00125
New scale = 1.0550000000000006
==============================
Iteration 5
Current scale = 1.0550000000000006
Pressure = 4720.634260
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0550000000000006
==============================
Iteration 1
Current scale = 1.0550000000000006
Pressure = 1020.948262
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3398.71 K
Uncertainty = 107.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.9959263215196 107.57322649558036
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3398.9959263215196        107.57322649558036     
 possibilities:
 current fit
           0   3398.9959263215196        107.57322649558036     
 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  -9.988729         0.128315          996.644969   11.593476            -1205.695340  0.00000036    up          1.430e-08              
1500/1  -9.913809         0.191671          1488.735705  11.796212            -304.174126   0.00000023    up          4.200e-08              
2000/1  -9.836191         0.260642          2024.449155  12.001971            4806.087396   -0.00000067   down        2.960e-09              
2800/1  -9.637477         0.358896          2787.602315  12.681320            -8539.708685  0.00000210    up          1.170e-07              
3200/1  -9.521273         0.411251          3194.250910  13.067195            12180.783132  0.00000534    up          4.690e-07              
3200/2  -9.522348         0.405940          3153.003495  13.061613            -3624.234165  0.00000511    up          2.600e-07              
3200/3  -9.518411         0.412308          3202.459025  13.141461            230.069784    0.00000516    up          3.540e-07              
3200/4  -9.525974         0.411945          3199.641990  13.073332            -49.447936    0.00000222    up          4.850e-07              
3600/1  -9.366621         0.453544          3522.747010  14.273445            36555.519154  0.00001232    up          4.880e-05              
3600/2  -9.382092         0.456852          3548.438945  14.055201            42679.876800  0.00000867    up          4.290e-05              
3600/3  -9.369567         0.453311          3520.935125  13.952515            34789.217735  0.00001203    up          3.350e-05              
3600/4  -9.368390         0.458597          3561.993310  14.419637            36086.499850  0.00000839    up          2.570e-05              
500/1   -10.058574        0.064627          501.964963   11.374516            -270.962313   -0.00000028   down        1.770e-07              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
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 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.20 K
Uncertainty = 107.87 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/8a1d49f6-6f2d-4014-b08f-eeb8e4856063/HfO2/Dir_lammps/cost_table.out
Collected 54 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 54
Total wall time                 = 15:25:26
Total seconds                  = 55526
Total GPU hours                = 15.42
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3399.200939994033
STD_LMP = 107.8667786589007
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.52781647
  PBE_energy_eV_per_atom = -10.44902387
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.35655655
  PBE_energy_eV_per_atom = -10.27911451
DH_LMP_raw_PBE = 0.17125992 eV/atom
DH_LMP_PBE = 0.09284322 eV/atom
DH_PBE = 0.09149266 eV/atom
Cp_solid_PBE = 1.96041741e-04 eV/atom/K
Cp_liquid_PBE = 1.96041741e-04 eV/atom/K
Cp_avg_PBE = 1.96041741e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.16990936 eV/atom
MT_PBE = 3349.75368921 K
Submitted POSCAR 
Hf1 O2
1.0
  -2.5160796099999998   -2.5160796099999998    0.0000000000000000
  -2.5160796099999998    0.0000000000000000   -2.5160796099999998
   0.0000000000000000   -2.5160796099999998   -2.5160796099999998
Hf O
1 2
direct
  -0.0000000000000000    0.0000000000000000    0.0000000000000000 Hf
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O

Returned Output Files

No output files have been received yet.