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Job 24127945-befa-4f46-a39b-76da4e01135e

Job Information

Name
CSi
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: None tol=0.5: None tol=1.0: None Symmetrized lattice: [[1.22190374e+01 0.00000000e+00 0.00000000e+00] [8.02838243e-16 1.31113435e+01 0.00000000e+00] [1.55528474e-15 1.55528474e-15 2.53997274e+01]]
Materials Project
unnamed_structure
Status
Completed
Worker
sc020-1460381
Created
20260723 12:43:46
Updated
20260813 15:39:49

Melting Temperature

uMLIP: 2998 +/- 107 K
PBE Correction: 2934 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:
   5.3325304300000003        7.5413357399999992        6.1574740000000006     
   2.6662681999999998       -7.5413357399999992        7.6968455000000002     
   9.7763100999999999       -2.5137785799999999       -4.6181084999999999     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.101    11.101    11.101    85.588    87.796    87.796
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   3.9778710118860902E-002   1.4206690886839499E-002   7.6716057696064197E-002
   6.4292140005095921E-002  -6.2282981906894963E-002  -1.8082145218313500E-002
   4.9213395720958224E-002   6.3977414437245694E-002  -4.4292056148862405E-002
In SUPER-cell, number of atoms:   66   66 total:  132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps
['C', 'Si']
elements: ['C', 'Si']
counts: [66, 66]
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 = 4828.625250
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 20709.963900
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -35759.022600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -8926.155160
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 20709.956400
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 5656.555180
New scale = 1.0050000000000001
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 10777.266500
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -41116.570600
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -16188.076110
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 10777.062310
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = -3484.692200
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 16394.615900
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = -35396.581500
Step reduced to 0.005
New scale = 1.0125000000000004
==============================
Iteration 3
Current scale = 1.0125000000000004
Pressure = -9402.771152
New scale = 1.0075000000000005
==============================
Iteration 4
Current scale = 1.0075000000000005
Pressure = 16416.738520
Step reduced to 0.0025
New scale = 1.0100000000000005
==============================
Iteration 5
Current scale = 1.0100000000000005
Pressure = 3185.376492
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 6621.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.4705969481338
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: 1.0100000000000005
==============================
Iteration 1
Current scale = 1.0100000000000005
Pressure = 37912.756100
New scale = 1.0200000000000005
==============================
Iteration 2
Current scale = 1.0200000000000005
Pressure = -4187.463460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 9721.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9730.4280564689852
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 116380.073300
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 94174.609800
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 75280.700600
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 52958.070800
New scale = 1.0600000000000005
==============================
Iteration 5
Current scale = 1.0600000000000005
Pressure = 32480.811600
New scale = 1.0700000000000005
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 14274.56 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14286.742826244250
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 92718.391300
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = 72653.030740
New scale = 1.0400000000000005
==============================
Iteration 3
Current scale = 1.0400000000000005
Pressure = 36819.238500
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = 15366.363290
New scale = 1.0600000000000005
==============================
Iteration 5
Current scale = 1.0600000000000005
Pressure = -2252.865450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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 = 14422.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14376.172065637447
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -18819.035980
Step reduced to 0.005
New scale = 1.0150000000000006
==============================
Iteration 2
Current scale = 1.0150000000000006
Pressure = 7916.695642
Step reduced to 0.0025
New scale = 1.0175000000000005
==============================
Iteration 3
Current scale = 1.0175000000000005
Pressure = 5814.404720
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = -13257.602730
Step reduced to 0.00125
New scale = 1.0187500000000005
==============================
Iteration 5
Current scale = 1.0187500000000005
Pressure = -12195.233400
New scale = 1.0175000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = -3567.220425
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0175000000000005
==============================
Iteration 1
Current scale = 1.0175000000000005
Pressure = -4911.596880
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: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 24127.684040
New scale = 1.0700000000000005
==============================
Iteration 2
Current scale = 1.0700000000000005
Pressure = 1611.596720
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0700000000000005
==============================
Iteration 1
Current scale = 1.0700000000000005
Pressure = 10930.192470
New scale = 1.0800000000000005
==============================
Iteration 2
Current scale = 1.0800000000000005
Pressure = -4975.517282
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0800000000000005
==============================
Iteration 1
Current scale = 1.0800000000000005
Pressure = -4750.942510
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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          = 2998.00 K
Uncertainty = 106.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2997.7305847059320 106.49459421256259
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   2997.7305847059320        106.49459421256259     
 possibilities:
 current fit
           0   2997.7305847059320        106.49459421256259     
 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  -7.400770         0.127890          993.162312   10.686476            -3278.564220  0.00000062    up          1.020e-08           P1 (1)
1500/1  -7.334867         0.195803          1520.555830  10.765749            -303.668035   -0.00000076   down        4.970e-09           P1 (1)
2000/1  -7.261240         0.260146          2020.226110  10.859448            1116.400020   0.00000027    up          2.890e-08           P1 (1)
2800/1  -7.135714         0.361606          2808.144720  10.991622            9776.696165   -0.00000114   down        2.760e-08           P1 (1)
2800/2  -7.140430         0.368480          2861.522875  11.024873            4114.134194   -0.00000249   down        7.700e-09           P1 (1)
2800/3  -7.132357         0.360863          2802.373215  11.027063            5439.299652   -0.00000015   down        2.360e-08           P1 (1)
2800/4  -7.136176         0.364158          2827.963820  11.028266            5467.611486   -0.00000212   down        2.820e-08           P1 (1)
3200/1  -6.121997         0.412252          3201.448050  14.027828            21492.394259  0.00000839    up          2.740e-04           P1 (1)
3200/2  -6.133997         0.408477          3172.130955  14.094190            22387.364890  0.00000530    up          1.470e-04           P1 (1)
3200/3  -6.141585         0.409512          3180.168200  14.355555            21654.885045  0.00000032    up          2.210e-04           P1 (1)
3200/4  -6.133491         0.419093          3254.571240  14.253076            21377.124840  0.00000291    up          1.660e-04           P1 (1)
3600/1  -6.048947         0.461231          3581.804045  14.404710            28285.829110  0.00000850    up          3.070e-04           P1 (1)
500/1   -7.469411         0.064686          502.339127   10.591770            -2654.406100  -0.00000030   down        3.880e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/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          = 2997.47 K
Uncertainty = 106.60 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/24127945-befa-4f46-a39b-76da4e01135e/CSi/Dir_lammps/cost_table.out
Collected 53 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 53
Total wall time                 = 13:36:27
Total seconds                  = 48987
Total GPU hours                = 13.61
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2997.47255602696
STD_LMP = 106.60311324510724
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.13466061
  PBE_energy_eV_per_atom = -7.12795558
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.13662604
  PBE_energy_eV_per_atom = -6.14959356
DH_LMP_raw_PBE = 0.99803456 eV/atom
DH_LMP_PBE = 0.92335088 eV/atom
DH_PBE = 0.90367834 eV/atom
Cp_solid_PBE = 1.46238722e-04 eV/atom/K
Cp_liquid_PBE = 2.27179688e-04 eV/atom/K
Cp_avg_PBE = 1.86709205e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.97836202 eV/atom
MT_PBE = 2933.60960555 K
Submitted POSCAR 
Si1 C1
1.0
   2.6662662099999999    0.0000000000000000    1.5393685000000001
   0.8887547400000000    2.5137785799999999    1.5393685000000001
   0.0000000000000000    0.0000000000000000    3.0787380000000000
 C Si
1 1
direct
   0.0000000000000000   -0.0000000000000000   -0.0000000000000000 C
   0.2500000000000000    0.2500000000000000    0.2500000000000000 Si

Returned Output Files

No output files have been received yet.