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Job 8dd5c289-958d-4164-b9aa-91b899dd8ee2

Job Information

Name
SrO
MLP
Allegro-OAM-L
Space group
Space group: tol=0.02: P1 (1) tol=0.05: P1 (1) tol=0.1: P1 (1) tol=0.2: P1 (1) tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.17702166e+01 0.00000000e+00 0.00000000e+00] [7.20717901e-16 1.17702166e+01 0.00000000e+00] [1.44143525e-15 1.44143525e-15 2.35404241e+01]]
Materials Project
unnamed_structure
Status
Completed
Worker
sc020-1460381
Created
20260720 15:15:22
Updated
20260813 15:43:53

Melting Temperature

uMLIP: 2997 +/- 107 K
PBE Correction: 2856 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       -10.412304000000001     
   0.0000000000000000        10.412304000000001        0.0000000000000000     
   10.412304000000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.412    10.412    10.412    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4 total:     8
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        9.6040223182112236E-002
   0.0000000000000000        9.6040223182112236E-002  -0.0000000000000000     
  -9.6040223182112236E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   32   32 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps
['Sr', 'O']
elements: ['Sr', 'O']
counts: [32, 32]
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 = 6251.167380
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -14072.035400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4229.293020
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 = 9210.026650
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -7826.407274
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -233.726561
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 = 18588.512800
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 702.080727
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 16429.976120
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 2658.126090
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/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 = 6646.66 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6615.4783662971240
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: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 35869.752600
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = 19302.591740
New scale = 1.0500000000000003
==============================
Iteration 3
Current scale = 1.0500000000000003
Pressure = 9520.277738
New scale = 1.0600000000000003
==============================
Iteration 4
Current scale = 1.0600000000000003
Pressure = 3761.768695
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/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 = 9722.93 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9744.1078212406228
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 33199.356800
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 22477.394070
New scale = 1.0800000000000003
==============================
Iteration 3
Current scale = 1.0800000000000003
Pressure = 23051.958700
New scale = 1.0900000000000003
==============================
Iteration 4
Current scale = 1.0900000000000003
Pressure = 12482.917350
New scale = 1.1000000000000003
==============================
Iteration 5
Current scale = 1.1000000000000003
Pressure = 8288.937154
New scale = 1.1100000000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/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 = 14270.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14285.718949821825
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 20057.652571
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = 19472.878260
New scale = 1.0800000000000003
==============================
Iteration 3
Current scale = 1.0800000000000003
Pressure = 15386.164550
New scale = 1.0900000000000003
==============================
Iteration 4
Current scale = 1.0900000000000003
Pressure = 9242.085030
New scale = 1.1000000000000003
==============================
Iteration 5
Current scale = 1.1000000000000003
Pressure = 4774.337360
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14409.52 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14398.663295002470
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 3650.292730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 2927.550403
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 19553.878390
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -13377.632780
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -1167.294218
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.1000000000000003
==============================
Iteration 1
Current scale = 1.1000000000000003
Pressure = 9922.289840
New scale = 1.1100000000000003
==============================
Iteration 2
Current scale = 1.1100000000000003
Pressure = -4428.906210
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.1100000000000003
==============================
Iteration 1
Current scale = 1.1100000000000003
Pressure = 150.305738
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.1100000000000003
==============================
Iteration 1
Current scale = 1.1100000000000003
Pressure = 361.407720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.88 K
Uncertainty = 106.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.4769469547896 106.61012698722770
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 4 4
3600 0 1 1
 current fit
           1   2997.4769469547896        106.61012698722770     
 possibilities:
 current fit
           0   2997.4769469547896        106.61012698722770     
 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  -5.914060         0.127218          991.951838   18.604978            580.350763    0.00000047    up          5.580e-09           P1 (1)     
1500/1  -5.837380         0.191100          1490.051970  19.209371            -790.648475   0.00000031    up          5.090e-08                      
2000/1  -5.749394         0.254024          1980.692700  19.952231            -3261.256841  0.00000160    up          6.620e-08           P1 (1)     
2800/1  -5.590911         0.358509          2795.388030  21.400551            -3174.793834  -0.00000209   down        2.060e-07           P1 (1)     
2800/2  -5.578779         0.355312          2770.457120  21.541199            -2326.445817  0.00000095    up          1.070e-08           P1 (1)     
2800/3  -5.567199         0.362737          2828.348340  21.893786            -5603.132731  -0.00000411   down        3.630e-07           P1 (1)     
2800/4  -5.569536         0.358759          2797.337065  21.790004            -6987.207990  -0.00000347   down        4.830e-07           P1 (1)     
3200/1  -5.221011         0.408498          3185.159575  25.703653            7122.063744   0.00001418    up          9.890e-05           P1 (1)     
3200/2  -5.228870         0.404674          3155.348305  25.971695            6931.967945   0.00000394    up          1.640e-04           P1 (1)     
3200/3  -5.223017         0.404017          3150.222495  25.919487            7131.758755   0.00000854    up          9.100e-05           P1 (1)     
3200/4  -5.239125         0.415173          3237.212540  25.986339            7829.015070   0.00000072    up          9.010e-05           P1 (1)     
3600/1  -5.157838         0.453815          3538.510160  26.596596            7607.571070   0.00000668    up          2.040e-04           P1 (1)     
500/1   -5.982964         0.062512          487.419672   18.187396            -2004.107911  0.00000064    up          2.550e-08           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 |        4 |        0 |        4
    3200 |        0 |        4 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2997.08 K
Uncertainty = 106.42 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/8dd5c289-958d-4164-b9aa-91b899dd8ee2/Sr4O4/Dir_lammps/cost_table.out
Collected 46 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 46
Total wall time                 = 6:59:58
Total seconds                  = 25198
Total GPU hours                = 7.00
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.081903238327
STD_LMP = 106.41841507723814
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.57723066
  PBE_energy_eV_per_atom = -5.55732450
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.23914285
  PBE_energy_eV_per_atom = -5.23132013
DH_LMP_raw_PBE = 0.33808781 eV/atom
DH_LMP_PBE = 0.25748480 eV/atom
DH_PBE = 0.24540136 eV/atom
Cp_solid_PBE = 1.76125699e-04 eV/atom/K
Cp_liquid_PBE = 2.26889355e-04 eV/atom/K
Cp_avg_PBE = 2.01507527e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.32600437 eV/atom
MT_PBE = 2856.43259469 K
Submitted POSCAR 
POSCAR
1.0
5.206152 0.000000 0.000000
0.000000 5.206152 0.000000
0.000000 0.000000 5.206152
Sr O
4 4
direct
0.500000 0.000000 0.000000 Sr
0.500000 0.500000 0.500000 Sr
0.000000 0.000000 0.500000 Sr
0.000000 0.500000 0.000000 Sr
0.000000 0.000000 0.000000 O
0.000000 0.500000 0.500000 O
0.500000 0.000000 0.500000 O
0.500000 0.500000 0.000000 O

Returned Output Files

No output files have been received yet.