← Back to all jobs

Job 8e623bc2-cc4e-479d-a38d-a80186859a98

Job Information

Name
ZrO2
MLP
CHGNet-0.3.0
Space group
Fm-3m (225)
Materials Project
mp-1565
Status
Completed
Worker
sc031-726093
Created
20260531 23:11:41
Updated
20260622 14:33:42

Melting Temperature

uMLIP: 2599 +/- 110 K
PBE Correction: 3465 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:
   0.0000000000000000        0.0000000000000000       -10.797829260000000     
  -6.2341274700000007        8.8163902800000002        0.0000000000000000     
   8.3121739800000007        5.8775935200000005       -2.0400000000364571E-006
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.798    10.798    10.180    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
  -1.5152625779434516E-008  -5.3469106537282464E-002   8.0203659805923699E-002
  -1.0714521205860556E-008   7.5616749368719052E-002   5.6712534598756872E-002
  -9.2611206930678952E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   36   72 total:  108
POSCAR_STRCT atoms = 108
Accepted radius = 11 with 108 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps
['Zr', 'O']
elements: ['Zr', 'O']
counts: [36, 72]
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
Start running job (temp, id) 500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 41150.120100
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -1943.818330
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 23743.804870
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = -15672.645310
Step reduced to 0.005
New scale = 1.0150000000000001
==============================
Iteration 3
Current scale = 1.0150000000000001
Pressure = 461.029260
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 = 37306.687200
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -4278.650361
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 20748.440600
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -103.823120
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/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 = 6614.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6614.4549654937628
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 42837.564900
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = 1076.665900
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/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 = 10795.07 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10814.398898726780
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: 1.0350000000000001
==============================
Iteration 1
Current scale = 1.0350000000000001
Pressure = 18331.564000
New scale = 1.0450000000000002
==============================
Iteration 2
Current scale = 1.0450000000000002
Pressure = -9787.573568
Step reduced to 0.005
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = 2703.046440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/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 = 10432.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10433.239738204014
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 6686.458780
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -23440.491024
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 3
Current scale = 1.0450000000000004
Pressure = -8584.627218
New scale = 1.0400000000000005
==============================
Iteration 4
Current scale = 1.0400000000000005
Pressure = -2526.188700
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 = 4587.793110
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0400000000000005
==============================
Iteration 1
Current scale = 1.0400000000000005
Pressure = 1900.726030
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: 1.0450000000000002
==============================
Iteration 1
Current scale = 1.0450000000000002
Pressure = 6883.356290
New scale = 1.0550000000000002
==============================
Iteration 2
Current scale = 1.0550000000000002
Pressure = 8295.012780
New scale = 1.0650000000000002
==============================
Iteration 3
Current scale = 1.0650000000000002
Pressure = 364.282450
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0650000000000002
==============================
Iteration 1
Current scale = 1.0650000000000002
Pressure = -17497.319767
Step reduced to 0.005
New scale = 1.0600000000000003
==============================
Iteration 2
Current scale = 1.0600000000000003
Pressure = -13845.513420
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = 11958.599300
Step reduced to 0.0025
New scale = 1.0575000000000003
==============================
Iteration 4
Current scale = 1.0575000000000003
Pressure = -11269.785110
Step reduced to 0.00125
New scale = 1.0562500000000004
==============================
Iteration 5
Current scale = 1.0562500000000004
Pressure = 5911.292363
Step reduced to 0.000625
New scale = 1.0568750000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0568750000000005
==============================
Iteration 1
Current scale = 1.0568750000000005
Pressure = -5124.116400
Step reduced to 0.005
New scale = 1.0518750000000006
==============================
Iteration 2
Current scale = 1.0518750000000006
Pressure = 2995.886170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.62 K
Uncertainty = 108.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2599.3144290371451 109.23086006568822
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2599.3144290371451        109.23086006568822     
 possibilities:
 current fit
           0   2599.3144290371451        109.23086006568822     
 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  -9.756012         0.131162          1019.434154  12.177137            -2105.647403  -0.00000433   down        1.540e-07           P1 (1)
1500/1  -9.686983         0.193784          1506.153175  12.415958            4026.060900   -0.00000316   down        1.090e-08           P1 (1)
2000/1  -9.582692         0.257358          2000.272220  12.741343            -112.689689   -0.00000225   down        2.600e-07           P1 (1)
2400/1  -9.484004         0.305441          2373.987440  13.203745            -2676.938645  0.00000339    up          3.910e-07           P1 (1)
2400/2  -9.476663         0.309474          2405.331025  13.286623            2321.071333   0.00000379    up          9.530e-07           P1 (1)
2400/3  -9.472136         0.306603          2383.019280  13.282640            122.177980    0.00000358    up          4.680e-07           P1 (1)
2400/4  -9.485329         0.309804          2407.897785  13.297115            -1724.082505  0.00000078    up          3.340e-07           P1 (1)
2800/1  -9.337787         0.354042          2751.725075  14.373535            38768.086850  0.00001194    up          2.480e-05           P1 (1)
2800/2  -9.321592         0.355738          2764.908455  15.464655            14000.192299  0.00000413    up          5.040e-05           P1 (1)
2800/3  -9.324353         0.357252          2776.677950  15.051635            17850.868475  0.00000919    up          4.570e-05           P1 (1)
2800/4  -9.352158         0.362329          2816.139905  14.323722            34729.194050  0.00000528    up          3.270e-05           P1 (1)
500/1   -9.824354         0.064053          497.837554   12.013369            -77.693741    0.00000019    up          6.230e-08           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.09 K
Uncertainty = 109.03 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8e623bc2-cc4e-479d-a38d-a80186859a98/ZrO2/Dir_lammps/cost_table.out
Collected 42 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 42
Total wall time                 = 7:35:52
Total seconds                  = 27352
Total GPU hours                = 7.60
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.092734394531
STD_LMP = 109.03092785715002
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.47931030
  PBE_energy_eV_per_atom = -9.08599153
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.33270787
  PBE_energy_eV_per_atom = -8.91414003
DH_LMP_raw_PBE = 0.14660243 eV/atom
DH_LMP_PBE = 0.07567387 eV/atom
DH_PBE = 0.10092294 eV/atom
Cp_solid_PBE = 1.77321404e-04 eV/atom/K
Cp_liquid_PBE = 1.77321404e-04 eV/atom/K
Cp_avg_PBE = 1.77321404e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.17185150 eV/atom
MT_PBE = 3464.96296561 K
Submitted POSCAR 
Zr1 O2
1.0
   3.1170647400000000    0.0000000000000000    1.7996376999999999
   1.0390222499999999    2.9387967600000002    1.7996376999999999
  -0.0000000000000000   -0.0000000000000000    3.5992764199999998
Zr O
1 2
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Zr
   0.2500000000000000    0.2500000000000000    0.2500000000000000 O
   0.7500000000000000    0.7500000000000000    0.7500000000000000 O

Returned Output Files

No output files have been received yet.