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Job 897aa0b6-af3c-4f50-81a3-db6038797e30

Job Information

Name
HfO2
MLP
Allegro-OAM-L
Space group
Fm-3m (225)
Materials Project
mp-550893
Status
Completed
Worker
dt-login03.delta.ncsa.illinois.edu-941634
Created
20260709 12:56:48
Updated
20260813 15:43:37

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3301 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/897aa0b6-af3c-4f50-81a3-db6038797e30/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 = 34654.784500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -13213.129110
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = 9792.525370
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 4
Current scale = 1.0075
Pressure = -1598.893230
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 = 29659.733100
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -14186.440757
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 6428.568340
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -5287.694450
Step reduced to 0.00125
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = 2279.896439
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 36027.748110
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = -17039.558899
Step reduced to 0.005
New scale = 1.0187500000000003
==============================
Iteration 3
Current scale = 1.0187500000000003
Pressure = 6632.413264
Step reduced to 0.0025
New scale = 1.0212500000000002
==============================
Iteration 4
Current scale = 1.0212500000000002
Pressure = -147.163267
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 = 28676.078100
New scale = 1.0312500000000002
==============================
Iteration 2
Current scale = 1.0312500000000002
Pressure = -15681.973690
Step reduced to 0.005
New scale = 1.0262500000000003
==============================
Iteration 3
Current scale = 1.0262500000000003
Pressure = -199.571049
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/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 = 6614.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.5153186158823
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: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 48643.227860
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 15392.983760
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -25187.494140
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 4
Current scale = 1.0412500000000005
Pressure = -4826.806170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/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 = 9737.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9733.7835117956492
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: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 49622.946400
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = 7817.666100
New scale = 1.0612500000000005
==============================
Iteration 3
Current scale = 1.0612500000000005
Pressure = -17145.303985
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 4
Current scale = 1.0562500000000006
Pressure = -1938.699490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/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 = 14297.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14260.757483209676
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: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = -18045.583220
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 2
Current scale = 1.0512500000000007
Pressure = -21167.576580
New scale = 1.0462500000000008
==============================
Iteration 3
Current scale = 1.0462500000000008
Pressure = -3323.222462
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/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 = 13790.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13788.899221092230
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: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = 792.420700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = 1412.119790
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0462500000000008
==============================
Iteration 1
Current scale = 1.0462500000000008
Pressure = 16945.211280
New scale = 1.0562500000000008
==============================
Iteration 2
Current scale = 1.0562500000000008
Pressure = -15174.086550
Step reduced to 0.005
New scale = 1.051250000000001
==============================
Iteration 3
Current scale = 1.051250000000001
Pressure = -8804.868280
New scale = 1.046250000000001
==============================
Iteration 4
Current scale = 1.046250000000001
Pressure = 5941.477310
Step reduced to 0.0025
New scale = 1.048750000000001
==============================
Iteration 5
Current scale = 1.048750000000001
Pressure = 3919.031547
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: 1.0562500000000006
==============================
Iteration 1
Current scale = 1.0562500000000006
Pressure = 3222.827450
Converged!
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 = 14029.271110
New scale = 1.0662500000000006
==============================
Iteration 2
Current scale = 1.0662500000000006
Pressure = -13838.507370
Step reduced to 0.005
New scale = 1.0612500000000007
==============================
Iteration 3
Current scale = 1.0612500000000007
Pressure = -5592.905900
New scale = 1.0562500000000008
==============================
Iteration 4
Current scale = 1.0562500000000008
Pressure = 15069.705110
Step reduced to 0.0025
New scale = 1.0587500000000007
==============================
Iteration 5
Current scale = 1.0587500000000007
Pressure = -6945.465190
Step reduced to 0.00125
New scale = 1.0575000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0575000000000008
==============================
Iteration 1
Current scale = 1.0575000000000008
Pressure = 13553.120350
New scale = 1.0675000000000008
==============================
Iteration 2
Current scale = 1.0675000000000008
Pressure = -7414.134000
Step reduced to 0.005
New scale = 1.0625000000000009
==============================
Iteration 3
Current scale = 1.0625000000000009
Pressure = -457.485180
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/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          = 3398.69 K
Uncertainty = 107.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.8182377408671 107.90596961281862
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   3398.8182377408671        107.90596961281862     
 possibilities:
 current fit
           0   3398.8182377408671        107.90596961281862     
 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  -9.990241         0.128641          999.178090   11.578868            2526.512326   -0.00000024   down        1.140e-07              
1500/1  -9.916966         0.191325          1486.053695  11.777040            3006.244595   -0.00000006   down        1.380e-08              
2000/1  -9.835835         0.257466          1999.776590  12.042253            2221.948036   -0.00000148   down        7.300e-09              
2800/1  -9.649051         0.360796          2802.356330  12.642003            -533.349637   -0.00000046   down        2.690e-08              
3200/1  -9.516363         0.406390          3156.492390  13.064170            2127.800667   0.00000965    up          3.980e-07              
3200/2  -9.518981         0.411709          3197.808265  13.107636            12658.944442  0.00000324    up          1.720e-06              
3200/3  -9.525621         0.410655          3189.626195  13.092928            6054.811299   0.00000529    up          6.560e-07              
3200/4  -9.538562         0.411733          3197.994775  12.992226            3718.163154   0.00000259    up          9.180e-08              
3600/1  -9.362151         0.458712          3562.891170  14.430583            30897.388950  0.00001131    up          3.640e-05              
3600/2  -9.381229         0.457632          3554.500450  13.885280            40469.723500  0.00001437    up          3.460e-05              
3600/3  -9.354653         0.459511          3569.094930  14.565104            24104.749520  0.00001245    up          2.790e-05              
3600/4  -9.372874         0.464233          3605.771120  14.640878            27837.294690  0.00000637    up          5.280e-05              
500/1   -10.057918        0.064361          499.900651   11.377261            -780.776074   -0.00000003   down        1.000e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/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          = 3399.36 K
Uncertainty = 107.93 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/897aa0b6-af3c-4f50-81a3-db6038797e30/HfO2/Dir_lammps/cost_table.out
Collected 56 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 56
Total wall time                 = 15:48:45
Total seconds                  = 56925
Total GPU hours                = 15.81
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3399.3557192780613
STD_LMP = 107.92974918632422
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.51994335
  PBE_energy_eV_per_atom = -10.44087315
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.35642837
  PBE_energy_eV_per_atom = -10.27987767
DH_LMP_raw_PBE = 0.16351498 eV/atom
DH_LMP_PBE = 0.08667985 eV/atom
DH_PBE = 0.08416034 eV/atom
Cp_solid_PBE = 1.92087836e-04 eV/atom/K
Cp_liquid_PBE = 1.92087836e-04 eV/atom/K
Cp_avg_PBE = 1.92087836e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.16099548 eV/atom
MT_PBE = 3300.54749708 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.