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Job 29681e96-fab1-4a6a-9006-536a013c7fcb

Job Information

Name
HfO2
MLP
MatterSim-v1.0.0-5M
Space group
P2_1/c (14)
Materials Project
mp-aaaaaano
Status
Completed
Worker
sc046-949877
Created
20260810 12:03:12
Updated
20260919 20:49:56

Melting Temperature

uMLIP: 2347 +/- 75 K
PBE-corrected MT: 2363 ± 87 K
R2SCAN-corrected MT: 2865 ± 296 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps
['Hf', 'O']
elements: ['Hf', 'O']
counts: [48, 96]
solid atom IDs: 1:144
liquid atom IDs: 145:288
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 = 8349.366850
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -39902.468300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -17178.887500
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 8349.063670
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -4605.246090
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 = 18329.939200
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -29812.243700
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -7350.849657
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 16482.968270
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = 3473.434609
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000003
==============================
Iteration 1
Current scale = 1.0050000000000003
Pressure = 47091.319600
New scale = 1.0150000000000003
==============================
Iteration 2
Current scale = 1.0150000000000003
Pressure = 11.517931
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 54571.875100
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 19484.997620
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -26878.808080
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -2766.736187
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/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 = 6623.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.5028385447467
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 45057.376900
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 25678.007990
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -4547.688730
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/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 = 10810.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10796.905148595786
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 26686.178300
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -257.443060
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10442.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10439.144500474506
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 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
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 2903.065730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 6348.725652
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -8366.821446
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 3
Current scale = 1.0450000000000006
Pressure = -1821.461640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -382.687860
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -6941.306360
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 10890.869960
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 16307.116320
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 5580.821710
New scale = 1.0525000000000004
==============================
Iteration 5
Current scale = 1.0525000000000004
Pressure = 3384.272300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = -3191.599740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0525000000000004
==============================
Iteration 1
Current scale = 1.0525000000000004
Pressure = 4974.318960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
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 |        3 |        1 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2415.39 K
Uncertainty = 8659.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8643.1120130946492
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== 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 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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2346.2282841968595
STD_LMP = 75.68853931581285
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.64320856
  PBE_energy_eV_per_atom = -10.56369178
  N_solid_PBE = 3
  SEM_lammps_solid_PBE = 1.17442933e-02 eV/atom
  SEM_PBE_solid = 1.18799808e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.60561243
  PBE_energy_eV_per_atom = -10.52582863
  N_liquid_PBE = 5
  SEM_lammps_liquid_PBE = 3.29586309e-03 eV/atom
  SEM_PBE_liquid = 3.00753552e-03 eV/atom
DH_LMP_raw_PBE = 0.03759613 eV/atom
DH_LMP_PBE = 0.03759613 eV/atom
DH_PBE = 0.03786315 eV/atom
STD_DH_LMP_PBE = 1.21979973e-02 eV/atom
STD_DH_PBE = 1.22547629e-02 eV/atom
COV_DH_PBE_LMP = 1.49262836e-04 (eV/atom)^2
DH_raw_PBE = 0.03786315 eV/atom
MT_PBE = 2362.89179754 K
STD_PBE = 86.86409040 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2346.2282841968595
STD_LMP = 75.68853931581285
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.64320856
  R2SCAN_energy_eV_per_atom = -23.24849005
  N_solid_R2SCAN = 3
  SEM_lammps_solid_R2SCAN = 1.17442933e-02 eV/atom
  SEM_R2SCAN_solid = 1.26013152e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -9.60561243
  R2SCAN_energy_eV_per_atom = -23.20257686
  N_liquid_R2SCAN = 5
  SEM_lammps_liquid_R2SCAN = 3.29586309e-03 eV/atom
  SEM_R2SCAN_liquid = 5.68851773e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.03759613 eV/atom
DH_LMP_R2SCAN = 0.03759613 eV/atom
DH_R2SCAN = 0.04591319 eV/atom
STD_DH_LMP_R2SCAN = 1.21979973e-02 eV/atom
STD_DH_R2SCAN = 1.38257868e-02 eV/atom
COV_DH_R2SCAN_LMP = 1.60826649e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.04591319 eV/atom
MT_R2SCAN = 2865.26363570 K
STD_R2SCAN = 295.62746813 K
=== DFT corrections end ===
Pressure = -30744.925470
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 21523.670500
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -18981.976247
Step reduced to 0.00125
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = 12309.235302
Step reduced to 0.000625
New scale = 1.0268750000000006
==============================
Iteration 5
Current scale = 1.0268750000000006
Pressure = -5287.890740
Step reduced to 0.0003125
New scale = 1.0265625000000007
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0265625000000007
==============================
Iteration 1
Current scale = 1.0265625000000007
Pressure = 12670.098858
New scale = 1.0365625000000007
==============================
Iteration 2
Current scale = 1.0365625000000007
Pressure = -18554.361763
Step reduced to 0.005
New scale = 1.0315625000000008
==============================
Iteration 3
Current scale = 1.0315625000000008
Pressure = 4732.226814
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0315625000000008
==============================
Iteration 1
Current scale = 1.0315625000000008
Pressure = -19642.350350
Step reduced to 0.005
New scale = 1.026562500000001
==============================
Iteration 2
Current scale = 1.026562500000001
Pressure = 5986.689608
Step reduced to 0.0025
New scale = 1.0290625000000009
==============================
Iteration 3
Current scale = 1.0290625000000009
Pressure = -7239.113240
Step reduced to 0.00125
New scale = 1.027812500000001
==============================
Iteration 4
Current scale = 1.027812500000001
Pressure = 3955.616680
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/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          = 2502.88 K
Uncertainty = 180.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2501.7271578793166 176.62776980830253
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   2501.7271578793166        176.62776980830253     
 possibilities:
 current fit
           0   2501.7271578793166        176.62776980830253     
 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 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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -6.244280
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 11955.942740
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -6548.176930
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 1469.026350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -2572.156960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = -6969.806330
Step reduced to 0.005
New scale = 1.0450000000000008
==============================
Iteration 2
Current scale = 1.0450000000000008
Pressure = -4649.171730
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: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = -2590.074940
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 3674.598960
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0450000000000006
==============================
Iteration 1
Current scale = 1.0450000000000006
Pressure = 6372.312050
New scale = 1.0550000000000006
==============================
Iteration 2
Current scale = 1.0550000000000006
Pressure = -8197.221940
Step reduced to 0.005
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = -13410.608030
New scale = 1.0450000000000008
==============================
Iteration 4
Current scale = 1.0450000000000008
Pressure = -10510.070600
New scale = 1.040000000000001
==============================
Iteration 5
Current scale = 1.040000000000001
Pressure = -4367.658108
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.040000000000001
==============================
Iteration 1
Current scale = 1.040000000000001
Pressure = -783.241348
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
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 |        5 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2346.48 K
Uncertainty = 75.54 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2347.0065583482674 74.897253262763940
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 5 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2347.0065583482674        74.897253262763940     
 possibilities:
 current fit
           0   2347.0065583482674        74.897253262763940     
 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  -10.040522        0.129315          1003.907433  11.994741            1348.195522    0.00000005    up          1.230e-08           P1 (1) 
1500/1  -9.951031         0.193827          1504.737695  12.176131            3206.160300    -0.00000090   down        6.570e-09           P1 (1) 
2000/1  -9.890471         0.257740          2000.912745  12.296255            10300.780424   -0.00001457   down        9.530e-08           P1 (1) 
2000/2  -9.885433         0.255357          1982.413145  12.321292            8177.091140    -0.00001411   down        5.310e-08           P1 (1) 
2000/3  -9.770098         0.254078          1972.481785  12.857639            1912.258591    -0.00000220   down        9.990e-07           P1 (1) 
2000/4  -9.897248         0.258967          2010.437005  12.174757            24653.803150   -0.00000609   down        7.660e-08           P1 (1) 
2400/1  -9.674819         0.306218          2377.259480  13.240524            -11945.636558  -0.00000178   down        2.090e-06           P1 (1) 
2400/2  -9.612218         0.303957          2359.709780  13.827679            6561.417612    0.00000682    up          6.730e-06           P1 (1) 
2400/3  -9.637497         0.308614          2395.857440  13.418581            2877.356047    0.00000097    up          2.830e-06           P1 (1) 
2400/4  -9.627939         0.311327          2416.920345  13.716928            -24881.724359  -0.00000001   down        1.810e-07           P1 (1) 
2400/5  -9.615523         0.310767          2412.575200  13.603303            1772.392835    0.00000314    up          5.590e-06           P1 (1) 
2400/6  -9.632125         0.307266          2385.393235  13.524413            3334.048317    -0.00000233   down        3.100e-06           P1 (1) 
2400/7  -9.595424         0.304111          2360.905445  14.181532            11912.591437   0.00000405    up          1.140e-05           P1 (1) 
2400/8  -9.614632         0.309471          2402.514825  13.762841            10120.760227   0.00000629    up          8.680e-06           P1 (1) 
2600/1  -9.545692         0.335470          2604.348655  14.571422            11548.725740   0.00000121    up          1.030e-05           P1 (1) 
2600/2  -9.552830         0.329282          2556.312010  14.436719            16662.017315   0.00000520    up          2.210e-05           P1 (1) 
2600/3  -9.565825         0.329832          2560.582780  14.081612            15962.439735   0.00000303    up          7.520e-06           P1 (1) 
2600/4  -9.539718         0.332282          2579.601250  14.205288            13573.895896   0.00000949    up          2.000e-05           P1 (1) 
2800/1  -9.514975         0.354109          2749.055530  14.293057            21839.249315   0.00000541    up          1.650e-05           P1 (1) 
2800/2  -9.510029         0.353660          2745.568740  14.515364            19777.734945   0.00000527    up          3.130e-05           P1 (1) 
2800/3  -9.520671         0.363942          2825.387910  14.364826            16076.526520   0.00000340    up          2.450e-05           P1 (1) 
2800/4  -9.515837         0.361293          2804.826970  14.664259            11171.879305   0.00000258    up          1.730e-05           P1 (1) 
500/1   -10.109758        0.064537          501.016244   11.825316            2371.846557    -0.00000006   down        6.740e-10           P-1 (2)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
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 |        5 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2346.23 K
Uncertainty = 75.69 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/29681e96-fab1-4a6a-9006-536a013c7fcb/Hf4O8/Dir_lammps/cost_table.out
Collected 83 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 83
Total wall time                 = 3:19:52
Total seconds                  = 11992
Total GPU hours                = 3.33
====================================
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.