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Job 1e813f0c-856f-4ca9-85d4-d40ca226d182

Job Information

Name
Rh
MLP
mace-mpa-0-medium
Space group
Fm-3m (225)
Materials Project
mp-aaaaaacw
Status
Completed
Worker
dt-login01.delta.ncsa.illinois.edu-537806
Created
20260706 09:24:43
Updated
20260813 15:39:32

Melting Temperature

uMLIP: 1904 +/- 46 K
PBE Correction: 1878 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:
  -4.6613431199999988        6.5921378399999995        8.0736866999999997     
   8.5457972499999997       -2.1973792799999998        6.7280707199999998     
   5.4382361899999996        8.7895171199999993       -4.0368459000000003     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.418    11.096    11.096    90.000    90.000    90.000
In UNIT-cell, number of atoms:    1 total:     1
Inverse Matrix is:
  -3.5755052296674750E-002   6.9406904485993376E-002   4.4168015344004406E-002
   5.0565300826849069E-002  -1.7846573712110507E-002   7.1386273804124600E-002
   6.1929576732275234E-002   5.4643744175536968E-002  -3.2786246505322185E-002
In SUPER-cell, number of atoms:  102 total:  102
POSCAR_STRCT atoms = 102
Accepted radius = 11 with 102 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps
['Rh']
elements: ['Rh']
counts: [102]
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 = -26546.237400
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 2762.166738
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.995
==============================
Iteration 1
Current scale = 0.995
Pressure = 33651.616100
New scale = 1.005
==============================
Iteration 2
Current scale = 1.005
Pressure = -28607.649900
Step reduced to 0.005
New scale = 0.9999999999999999
==============================
Iteration 3
Current scale = 0.9999999999999999
Pressure = 761.779760
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9999999999999999
==============================
Iteration 1
Current scale = 0.9999999999999999
Pressure = 82095.728600
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = 27531.465380
New scale = 1.0199999999999998
==============================
Iteration 3
Current scale = 1.0199999999999998
Pressure = -16806.544320
Step reduced to 0.005
New scale = 1.015
==============================
Iteration 4
Current scale = 1.015
Pressure = 1245.897313
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.015
==============================
Iteration 1
Current scale = 1.015
Pressure = 50008.010000
New scale = 1.025
==============================
Iteration 2
Current scale = 1.025
Pressure = 6571.717550
New scale = 1.035
==============================
Iteration 3
Current scale = 1.035
Pressure = -29020.485900
Step reduced to 0.005
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -14097.865599
New scale = 1.0250000000000001
==============================
Iteration 5
Current scale = 1.0250000000000001
Pressure = 6571.717830
Step reduced to 0.0025
New scale = 1.0275
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1514.74 K
Uncertainty = 7271.40 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7274.7146967666222
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -25610.201560
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -5953.584821
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 14597.346250
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 4
Current scale = 1.0200000000000002
Pressure = 4983.339950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/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
    1750 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1771.86 K
Uncertainty = 6957.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6969.4066494669678
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -8225.861620
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 13315.281875
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 2375.454981
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/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
    1750 |        1 |        0 |        1
    1875 |        1 |        0 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1919.14 K
Uncertainty = 6708.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6704.1534653274030
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 8091.990980
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -26444.518480
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -13797.157900
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 8091.990950
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -2662.643665
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -15399.243414
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 9178.686420
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -2569.068480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0250000000000004
==============================
Iteration 1
Current scale = 1.0250000000000004
Pressure = -2325.701870
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = -5843.182206
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = 14811.726130
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 3
Current scale = 1.0250000000000001
Pressure = 4517.593987
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 7329.049210
New scale = 1.0350000000000001
==============================
Iteration 2
Current scale = 1.0350000000000001
Pressure = -29745.859030
Step reduced to 0.005
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = -9805.141882
New scale = 1.0250000000000004
==============================
Iteration 4
Current scale = 1.0250000000000004
Pressure = 7329.047390
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 5
Current scale = 1.0275000000000003
Pressure = -2617.024117
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -14373.536904
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 8001.341400
Step reduced to 0.0025
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -5093.676048
Step reduced to 0.00125
New scale = 1.0237500000000004
==============================
Iteration 4
Current scale = 1.0237500000000004
Pressure = 2724.647220
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        1 |        0 |        1
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1881.52 K
Uncertainty = 501.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1881.5214709840002 512.02572054215227
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 3 1 4
2000 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 1750.0000000000000 K
next job: 4 MD duplicate(s) at 1875.0000000000000 K
1750, 1750, 4
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1100 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 13351.903910
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -26769.504210
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -10752.671580
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 13351.903820
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = 1973.066409
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 6609.241140
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -32179.239600
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -12222.604470
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 6609.241280
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -3453.326878
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1750 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -6787.974025
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 13700.727000
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 3
Current scale = 1.0225000000000006
Pressure = 3422.314950
Converged!
Now running full trajectory...
Completed!
==============================
1875, 1875, 4
Adaptive temp step = 100
1875
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
1750, 1750, 4
Adaptive temp step = 100
1750
1875, 1875, 4
Adaptive temp step = 100
1875
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1904.02 K
Uncertainty = 45.97 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1903.7791221373420 45.464518012583532
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 4 0 4
1875 3 1 4
2000 0 4 4
 current fit
           1   1903.7791221373420        45.464518012583532     
 possibilities:
 current fit
           0   1903.7791221373420        45.464518012583532     
 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  -7.204207         0.129335          1005.511479  14.574006            -1734.153056   0.00000015    up          1.740e-08              
1500/1  -7.123377         0.190402          1480.269650  14.799124            4075.273453    -0.00000568   down        5.270e-08              
1750/1  -7.095238         0.223293          1735.980125  14.702827            36533.521900   -0.00001383   down        4.040e-08              
1750/2  -7.095129         0.223285          1735.918010  14.734529            31289.704150   -0.00001296   down        7.310e-09              
1750/3  -7.096550         0.225575          1753.721020  14.678655            40009.732950   -0.00002210   down        1.480e-08              
1750/4  -7.094275         0.222720          1731.523675  14.731284            31819.396000   -0.00001186   down        3.930e-08              
1875/1  -7.061530         0.244874          1903.759380  14.885108            24575.028070   -0.00003038   down        5.060e-08              
1875/2  -6.850493         0.239249          1860.026505  15.918757            -6143.399595   0.00000126    up          2.100e-05              
1875/3  -7.075923         0.244351          1899.693555  14.778536            34842.738100   -0.00002001   down        5.180e-08              
1875/4  -7.052577         0.240114          1866.750955  14.955542            17551.928673   -0.00002784   down        1.170e-07              
2000/1  -6.743294         0.256477          1993.965905  16.478044            -12936.603020  0.00001085    up          5.280e-05              
2000/2  -6.768629         0.254814          1981.040225  16.202058            3827.614300    0.00001717    up          3.410e-05              
2000/3  -6.745095         0.255455          1986.019760  16.495335            -15922.646835  0.00000747    up          4.660e-05              
2000/4  -6.760798         0.253941          1974.250115  16.271886            -380.392794    0.00001859    up          4.520e-05              
500/1   -7.274609         0.064455          501.101420   14.336743            2129.324995    -0.00000019   down        1.400e-08              
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    1750 |        4 |        0 |        4
    1875 |        3 |        1 |        4
    2000 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1904.07 K
Uncertainty = 45.43 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/1e813f0c-856f-4ca9-85d4-d40ca226d182/Rh/Dir_lammps/cost_table.out
Collected 70 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 15
Total log files (incl. subruns)  = 70
Total wall time                 = 36:15:08
Total seconds                  = 130508
Total GPU hours                = 36.25
====================================

=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 1904.0713666479214
STD_LMP = 45.431163983437685
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.07292976
  PBE_energy_eV_per_atom = -7.04240333
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -6.78004078
  PBE_energy_eV_per_atom = -6.75298903
DH_LMP_raw_PBE = 0.29288898 eV/atom
DH_LMP_PBE = 0.25275571 eV/atom
DH_PBE = 0.24928103 eV/atom
Cp_solid_PBE = 1.56073823e-04 eV/atom/K
Cp_liquid_PBE = 7.93018627e-04 eV/atom/K
Cp_avg_PBE = 2.34110735e-04 eV/atom/K
DeltaT_PBE = 171.43 K
DH_raw_PBE = 0.28941430 eV/atom
MT_PBE = 1877.89573540 K
Submitted POSCAR 
Rh1
1.0
   2.3306720699999999    0.0000000000000000    1.3456139400000000
   0.7768910300000000    2.1973792799999998    1.3456139400000000
  -0.0000000000000000   -0.0000000000000000    2.6912289000000000
Rh
1
direct
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Rh

Returned Output Files

No output files have been received yet.