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Job 65e6bb96-1ccf-4900-985c-0d634ab7758c

Job Information

Name
CuAsS
MLP
Allegro-OAM-L
Space group
Pnma (62)
Materials Project
mp-5305
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-1199441
Created
20260602 09:02:33
Updated
20260622 14:33:27

Melting Temperature

uMLIP: 774 +/- 35 K
PBE Correction: 860 K
Expt Correction: 561 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       -11.327748600000000     
   0.0000000000000000        10.787236060000000        0.0000000000000000     
   11.344920930000001        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.328    10.787    11.345    90.000    90.000    90.000
In UNIT-cell, number of atoms:    4    4    4 total:    12
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        8.8145171409317172E-002
   0.0000000000000000        9.2702152287932771E-002  -0.0000000000000000     
  -8.8278795311541439E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   24   24   24 total:   72
POSCAR_STRCT atoms = 72
Accepted radius = 11 with 72 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps
['Cu', 'As', 'S']
elements: ['Cu', 'As', 'S']
counts: [24, 24, 24]
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 = 15546.909200
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -838.717373
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 = 15631.002970
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 7576.100680
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 859.549900
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 9150.880089
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 5594.058680
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = -503.445540
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 400.210880
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 507.78 K
Uncertainty = 8264.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8275.1669357346618
500 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 9729.855300
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 1336.065769
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 759.09 K
Uncertainty = 8235.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8248.4798135680394
500 1 0 1
750 1 0 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 3194.332776
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        1 |        0 |        1
     875 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 758.85 K
Uncertainty = 3301.23 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3304.8165231007106
500 1 0 1
750 1 0 1
875 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
750, 750, 4
Adaptive temp step = 100
750
Start running job (temp, id) 750 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4505.897220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 1998.993020
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 5712.079620
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 1367.207610
Converged!
Now running full trajectory...
Completed!
==============================
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 4668.447950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 6405.141011
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -2320.285361
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -7538.927540
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 512.848396
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        3 |        1 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 754.49 K
Uncertainty = 83.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 754.88416193476826 83.151938210456024
500 1 0 1
750 3 1 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625
Start running job (temp, id) 625 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -10070.577920
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -5820.867437
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -356.652749
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 1
Adaptive temp step = 100
625
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        1 |        0 |        1
     750 |        3 |        1 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 768.74 K
Uncertainty = 47.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 769.01752045364049 46.812649580307848
500 1 0 1
625 1 0 1
750 3 1 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
next job: 4 MD duplicate(s) at 875.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
625, 625, 4
Adaptive temp step = 100
625
Start running job (temp, id) 625 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 1722.596222
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -3656.943556
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 625 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -1470.824894
Converged!
Now running full trajectory...
Completed!
==============================
750, 750, 4
Adaptive temp step = 100
750
750, 750, 4
Adaptive temp step = 100
750
875, 875, 4
Adaptive temp step = 100
875
625, 625, 4
Adaptive temp step = 100
625
750, 750, 4
Adaptive temp step = 100
750
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        4 |        0 |        4
     750 |        3 |        1 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 773.83 K
Uncertainty = 34.62 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 773.64887483025859 34.357186336205949
500 1 0 1
625 4 0 4
750 3 1 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   773.64887483025859        34.357186336205949     
 possibilities:
 current fit
           0   773.64887483025859        34.357186336205949     
 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  -4.129592         0.127762          995.324718   22.992897            548.640253    0.00000190    up          1.700e-05              
1500/1  -4.026115         0.190488          1483.985940  24.059292            1580.383799   0.00000045    up          5.760e-05              
2000/1  -3.954649         0.256206          1995.960000  24.585287            3689.090035   0.00000254    up          1.280e-04              
500/1   -4.408231         0.064854          505.244074   20.383202            -3709.872030  0.00000034    up          1.680e-09              
625/1   -4.345377         0.080036          623.515920   20.469847            1580.583751   -0.00000186   down        1.690e-09              
625/2   -4.345259         0.079985          623.114588   20.360304            4943.269568   -0.00000473   down        1.260e-07              
625/3   -4.339924         0.079508          619.398326   20.473176            3983.256023   -0.00000353   down        1.900e-07              
625/4   -4.318682         0.079701          620.906827   20.965206            -74.971631    -0.00000213   down        5.990e-07              
750/1   -4.287231         0.096394          750.949885   20.976549            305.246627    -0.00000413   down        2.860e-07              
750/2   -4.243972         0.097713          761.230588   21.926758            -1244.671114  -0.00000204   down        2.780e-06              
750/3   -4.242167         0.095766          746.056940   21.775071            261.985247    -0.00000098   down        4.400e-06              
750/4   -4.253783         0.096469          751.534819   21.593671            1376.219146   -0.00000128   down        1.510e-07              
875/1   -4.224926         0.110084          857.601390   21.792509            -3050.286514  0.00000174    up          3.050e-06              
875/2   -4.232657         0.111967          872.271597   21.947173            -2683.545686  -0.00000276   down        3.210e-06              
875/3   -4.198525         0.112114          873.413211   21.694965            1709.445166   0.00000070    up          7.010e-06              
875/4   -4.199096         0.112515          876.544808   22.114563            218.455703    -0.00000209   down        3.430e-06              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     625 |        4 |        0 |        4
     750 |        3 |        1 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 773.89 K
Uncertainty = 34.61 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/65e6bb96-1ccf-4900-985c-0d634ab7758c/Cu4As4S4/Dir_lammps/cost_table.out
Collected 43 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns)  = 43
Total wall time                 = 5:15:34
Total seconds                  = 18934
Total GPU hours                = 5.26
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 773.8933256960904
STD_LMP = 34.60957445390821
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -4.30428536
  PBE_energy_eV_per_atom = -4.17496732
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -4.21966649
  PBE_energy_eV_per_atom = -4.08860678
DH_LMP_raw_PBE = 0.08461887 eV/atom
DH_LMP_PBE = 0.01565929 eV/atom
DH_PBE = 0.01740097 eV/atom
Cp_solid_PBE = 5.88635000e-04 eV/atom/K
Cp_liquid_PBE = 2.15893438e-04 eV/atom/K
Cp_avg_PBE = 4.02264219e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.08636055 eV/atom
MT_PBE = 859.96818931 K
Submitted POSCAR 
Cu4 As4 S4
1.0
   3.7816403100000002    0.0000000000000000    0.0000000000000000
   0.0000000000000000    5.3936180299999998    0.0000000000000000
   0.0000000000000000    0.0000000000000000   11.3277485999999996
Cu As S
4 4 4
direct
   0.2500000000000000    0.4361012600000000    0.3258128300000000 Cu
   0.7500000000000000    0.9361012600000000    0.1741871700000000 Cu
   0.7500000000000000    0.5638987400000001    0.6741871700000001 Cu
   0.2500000000000000    0.0638987400000000    0.8258128300000001 Cu
   0.7500000000000000    0.6513957600000000    0.0137767100000000 As
   0.2500000000000000    0.1513957600000000    0.4862232900000000 As
   0.7500000000000000    0.8486042400000000    0.5137767100000000 As
   0.2500000000000000    0.3486042400000000    0.9862232900000000 As
   0.7500000000000000    0.8262111000000000    0.8317894500000000 S
   0.7500000000000000    0.6737889000000000    0.3317894500000000 S
   0.2500000000000000    0.1737889000000000    0.1682105500000000 S
   0.2500000000000000    0.3262111000000000    0.6682105500000000 S

Returned Output Files

No output files have been received yet.