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Job 46cc5a75-f3f2-4af5-a946-3dc7e706a3c6

Job Information

Name
ZrO2
MLP
PET-MAD-S-v1.5
Space group
Fm-3m (225)
Materials Project
mp-1565
Status
Completed
Worker
sc031-726093
Created
20260529 15:43:27
Updated
20260622 14:33:14

Melting Temperature

uMLIP: 3798 +/- 106 K
PBE Correction: 1905 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/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/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 = 22978.046600
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -24783.506190
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3114.204904
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 26605.756080
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -23960.714090
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 1716.683040
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 37528.673000
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -12216.023167
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 13210.184730
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 516.723492
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 29698.892400
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -10799.561276
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = 8050.807100
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 790.809770
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/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 = 6628.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.3491496836259
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: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = 33778.622300
New scale = 1.0350000000000004
==============================
Iteration 2
Current scale = 1.0350000000000004
Pressure = -1160.225750
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/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 = 9719.45 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9739.9856281783414
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: 1.0350000000000004
==============================
Iteration 1
Current scale = 1.0350000000000004
Pressure = 45858.074900
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = 10261.991090
New scale = 1.0550000000000004
==============================
Iteration 3
Current scale = 1.0550000000000004
Pressure = -4826.141010
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3600 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3687.32 K
Uncertainty = 12768.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12764.924286244936
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 9505.031500
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = 12101.016800
New scale = 1.0750000000000004
==============================
Iteration 3
Current scale = 1.0750000000000004
Pressure = 5067.849410
New scale = 1.0850000000000004
==============================
Iteration 4
Current scale = 1.0850000000000004
Pressure = -14397.458390
Step reduced to 0.005
New scale = 1.0800000000000005
==============================
Iteration 5
Current scale = 1.0800000000000005
Pressure = -13834.349003
New scale = 1.0750000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/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
    3600 |        1 |        0 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3690.31 K
Uncertainty = 17737.73 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17740.089840725010
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0750000000000006
==============================
Iteration 1
Current scale = 1.0750000000000006
Pressure = -17029.266710
Step reduced to 0.005
New scale = 1.0700000000000007
==============================
Iteration 2
Current scale = 1.0700000000000007
Pressure = -9371.948900
New scale = 1.0650000000000008
==============================
Iteration 3
Current scale = 1.0650000000000008
Pressure = -22737.733640
New scale = 1.060000000000001
==============================
Iteration 4
Current scale = 1.060000000000001
Pressure = -1825.150147
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        1 |        0 |        1
    4000 |        0 |        1 |        1
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3712.05 K
Uncertainty = 17682.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17784.587325265122
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -8278.818970
Step reduced to 0.005
New scale = 1.0500000000000005
==============================
Iteration 2
Current scale = 1.0500000000000005
Pressure = -4469.866520
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 1850.518821
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = 3378.123120
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = -2125.571436
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 4681.611500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.060000000000001
==============================
Iteration 1
Current scale = 1.060000000000001
Pressure = 2845.367320
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.60 K
Uncertainty = 105.55 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3797.7617825842613 105.59438948880931
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
 current fit
           1   3797.7617825842613        105.59438948880931     
 possibilities:
 current fit
           0   3797.7617825842613        105.59438948880931     
 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  -9.956778         0.128687          1000.193278  11.656464            607.728015    -0.00000023   down        3.660e-08                 
1500/1  -9.883654         0.191587          1489.077555  11.861255            3931.071264   0.00000051    up          4.140e-08                 
2000/1  -9.808604         0.259740          2018.783900  12.088917            -769.653127   -0.00000400   down        3.860e-08           P1 (1)
2800/1  -9.636244         0.361239          2807.661520  12.598928            2447.254479   -0.00000161   down        1.320e-07           P1 (1)
3600/1  -9.412720         0.465100          3614.909340  13.351934            -4351.990550  0.00000293    up          8.340e-07           P1 (1)
3600/2  -9.402429         0.457932          3559.192290  13.349102            2640.877985   0.00000764    up          1.780e-07           P1 (1)
3600/3  -9.405044         0.460712          3580.797175  13.379241            3472.628336   0.00000732    up          1.060e-06           P1 (1)
3600/4  -9.407049         0.459514          3571.492780  13.299476            -1717.809565  0.00000470    up          9.410e-07           P1 (1)
4000/1  -9.224918         0.517626          4023.156185  14.730136            18917.518295  0.00000414    up          4.990e-05           P1 (1)
4000/2  -9.235029         0.509581          3960.630335  14.276770            39328.630200  0.00001434    up          5.740e-05           P1 (1)
4000/3  -9.214890         0.515759          4008.645770  14.874267            11703.338675  0.00000847    up          7.390e-05           P1 (1)
4000/4  -9.214884         0.509220          3957.817045  14.728415            25189.295024  0.00000837    up          4.820e-05           P1 (1)
4400/1  -9.113431         0.560817          4358.848285  15.321008            12924.027090  0.00001201    up          6.020e-05           P1 (1)
500/1   -10.026852        0.065082          505.837122   11.458197            395.683421    0.00000001    up          1.480e-08                 
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3600 |        4 |        0 |        4
    4000 |        0 |        4 |        4
    4400 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3797.83 K
Uncertainty = 105.60 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/46cc5a75-f3f2-4af5-a946-3dc7e706a3c6/ZrO2/Dir_lammps/cost_table.out
Collected 49 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns)  = 49
Total wall time                 = 11:05:28
Total seconds                  = 39928
Total GPU hours                = 11.09
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.825251795356
STD_LMP = 105.59718116980696
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -9.39184838
  PBE_energy_eV_per_atom = -8.94286781
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.23299954
  PBE_energy_eV_per_atom = -8.81216515
DH_LMP_raw_PBE = 0.15884884 eV/atom
DH_LMP_PBE = 0.05648826 eV/atom
DH_PBE = 0.02834208 eV/atom
Cp_solid_PBE = 2.01300588e-04 eV/atom/K
Cp_liquid_PBE = 3.10502315e-04 eV/atom/K
Cp_avg_PBE = 2.55901451e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.13070266 eV/atom
MT_PBE = 1905.49773494 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.