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Job 04cae928-20bb-478d-b821-436f264b2188

Job Information

Name
Ta
MLP
MatterSim-v1.0.0-5M
Space group
P4_2/mnm (136)
Materials Project
mp-aaabgkxe
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:30
Updated
20260919 20:49:33

Melting Temperature

uMLIP: 2599 +/- 110 K
PBE-corrected MT: 2582 ± 110 K
R2SCAN-corrected MT: 2816 ± 121 K
Reported uncertainties are propagated standard errors from the solid/liquid enthalpy sampling and the uncorrected melting-temperature uncertainty.
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:
  -3.2000000000000001E-007  -1.1999999999999999E-007  -10.606063000000001     
  -1.1310000000000000E-005   10.224399160000001       -8.8000000000000004E-007
   10.224412870000000       -1.1300000000000000E-005   2.9999999999999999E-007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    10.606    10.224    10.224    90.000    90.000    90.000
In UNIT-cell, number of atoms:   30 total:    30
Inverse Matrix is:
   2.7664782869147422E-009   1.0809416954153429E-007   9.7805127073396766E-002
  -8.1150371045105617E-009   9.7805258221278349E-002   1.0818982781217111E-007
  -9.4285693004086429E-002  -1.1065996474552014E-009  -2.9509209634400913E-009
In SUPER-cell, number of atoms:   60 total:   60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps
['Ta']
elements: ['Ta']
counts: [60]
solid atom IDs: 1:60
liquid atom IDs: 61:120
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 = -6936.020020
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 15476.509130
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4107.560650
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 21712.517100
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -24860.618100
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -2097.005951
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 13592.411700
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -30566.610000
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -9450.920860
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 13592.690920
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 1810.754707
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 38163.792800
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -4597.825470
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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 = 6628.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.6344239735990
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: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 34776.960500
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -5159.968864
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 13815.964750
Step reduced to 0.0025
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = 4602.038520
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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
    2000 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10805.30 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10782.845232225192
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0150000000000001
==============================
Iteration 1
Current scale = 1.0150000000000001
Pressure = 13276.776300
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -25901.310600
Step reduced to 0.005
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = -6611.156663
New scale = 1.0150000000000003
==============================
Iteration 4
Current scale = 1.0150000000000003
Pressure = 13275.993850
Step reduced to 0.0025
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 3193.522179
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10407.88 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10423.547959285383
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 382.712042
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 7801.318169
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -26509.998200
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -9744.491777
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 7672.809940
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = -1237.549650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = -3294.596450
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.432900186378
STD_LMP = 108.64817554646807
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -11.45198875
  PBE_energy_eV_per_atom = -11.45648000
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 1.88225833e-02 eV/atom
  SEM_PBE_solid = 1.80855207e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -11.22764375
  PBE_energy_eV_per_atom = -11.23354480
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 7.21231080e-03 eV/atom
  SEM_PBE_liquid = 7.52793679e-03 eV/atom
DH_LMP_raw_PBE = 0.22434500 eV/atom
DH_LMP_PBE = 0.22434500 eV/atom
DH_PBE = 0.22293519 eV/atom
STD_DH_LMP_PBE = 2.01570600e-02 eV/atom
STD_DH_PBE = 1.95896884e-02 eV/atom
COV_DH_PBE_LMP = 3.93209416e-04 (eV/atom)^2
DH_raw_PBE = 0.22293519 eV/atom
MT_PBE = 2582.10409425 K
STD_PBE = 110.11567099 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 2598.432900186378
STD_LMP = 108.64817554646807
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -11.45198875
  R2SCAN_energy_eV_per_atom = -48.20765751
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 1.88225833e-02 eV/atom
  SEM_R2SCAN_solid = 1.92122097e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -11.22764375
  R2SCAN_energy_eV_per_atom = -47.96451508
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 7.21231080e-03 eV/atom
  SEM_R2SCAN_liquid = 7.61210412e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.22434500 eV/atom
DH_LMP_R2SCAN = 0.22434500 eV/atom
DH_R2SCAN = 0.24314243 eV/atom
STD_DH_LMP_R2SCAN = 2.01570600e-02 eV/atom
STD_DH_R2SCAN = 2.06652639e-02 eV/atom
COV_DH_R2SCAN_LMP = 4.14353556e-04 (eV/atom)^2
DH_raw_R2SCAN = 0.24314243 eV/atom
MT_R2SCAN = 2816.15052023 K
STD_R2SCAN = 121.20815899 K
=== DFT corrections end ===
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -4923.023292
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -694.078230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -4458.164926
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.63 K
Uncertainty = 109.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2598.5155408044093 109.03805713760804
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
 current fit
           1   2598.5155408044093        109.03805713760804     
 possibilities:
 current fit
           0   2598.5155408044093        109.03805713760804     
 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  -11.667279        0.127287          993.009404   19.079581            -357.452038   0.00000029    up          2.270e-09           P4_2/mnm (136)
1500/1  -11.602855        0.192100          1498.636795  19.288469            -1155.667655  0.00000008    up          1.170e-07                         
2000/1  -11.535045        0.257934          2012.233875  19.417055            6949.224430   -0.00000211   down        5.090e-07           P1 (1)        
2400/1  -11.453209        0.301718          2353.809620  19.728089            1667.808458   -0.00002602   down        8.690e-08           P1 (1)        
2400/2  -11.468364        0.308337          2405.440455  19.609448            9151.331295   -0.00001498   down        1.730e-06           P1 (1)        
2400/3  -11.404758        0.312085          2434.686130  19.948216            -5569.849907  -0.00001730   down        2.410e-06           P1 (1)        
2400/4  -11.466458        0.305865          2386.162270  19.655389            5572.327260   -0.00002017   down        5.090e-08           P1 (1)        
2800/1  -11.216521        0.358749          2798.723825  20.379790            325.795057    0.00000297    up          3.590e-05           P1 (1)        
2800/2  -11.219725        0.359365          2803.530035  20.305790            3147.391040   0.00000839    up          1.920e-05           P1 (1)        
2800/3  -11.228783        0.358202          2794.455080  20.398642            -3341.080840  -0.00000501   down        2.010e-05           P1 (1)        
2800/4  -11.232350        0.356511          2781.266955  20.377201            -2322.631689  -0.00000248   down        2.120e-05           P1 (1)        
500/1   -11.731390        0.064325          501.820566   18.866058            1660.250352   -0.00000003   down        2.420e-09           P4_2/mnm (136)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2400 |        4 |        0 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2598.43 K
Uncertainty = 108.65 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/04cae928-20bb-478d-b821-436f264b2188/Ta30/Dir_lammps/cost_table.out
Collected 44 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 44
Total wall time                 = 1:21:24
Total seconds                  = 4884
Total GPU hours                = 1.36
====================================
Submitted POSCAR 
Ta30
1.0
  10.2244128700000001   -0.0000113000000000    0.0000003000000000
  -0.0000113100000000   10.2243991600000008   -0.0000008800000000
   0.0000001600000000    0.0000000600000000    5.3030315000000003
Ta
30
direct
   0.9654549900000000    0.3718037300000000    0.0000001100000000 Ta
   0.2606604800000000    0.9324534100000000    0.5000000500000000 Ta
   0.3187728700000000    0.6812151900000000    0.7493286100000000 Ta
   0.1281930300000000    0.4654865400000000    0.4999999100000000 Ta
   0.8717948800000000    0.5345101600000000    0.4999998300000000 Ta
   0.8949662400000000    0.1050675500000000   -0.0000001400000000 Ta
   0.8188031800000000    0.8187697300000000    0.7506683199999999 Ta
   0.1811984400000000    0.1812115500000000    0.2493289200000000 Ta
   0.7393386400000000    0.0675556800000000    0.5000000900000000 Ta
   0.9324613400000000    0.2606814800000000    0.4999999600000000 Ta
   0.3949612700000000    0.3949743700000000    0.5000000300000000 Ta
   0.5000057400000000    0.5000012700000001    0.0000000200000000 Ta
   0.5345052200000000    0.8717936800000000    0.5000000500000000 Ta
   0.5675154600000000    0.7606520800000000   -0.0000000700000000 Ta
   0.0345326300000000    0.6281992600000000    0.0000000400000000 Ta
   0.6050484200000000    0.6050225500000000    0.5000000400000000 Ta
   0.3187729100000000    0.6812152100000000    0.2506714600000000 Ta
   0.6812317400000000    0.3188055900000000    0.2506754800000000 Ta
   0.0000082400000000    0.0000017900000000    0.4999999800000000 Ta
   0.8188031000000000    0.8187693000000000    0.2493319700000000 Ta
   0.6812317200000000    0.3188056500000000    0.7493244700000000 Ta
   0.4324811600000000    0.2393419500000000   -0.0000001200000000 Ta
   0.1811984400000000    0.1812115000000000    0.7506710900000000 Ta
   0.7606717800000000    0.5675049900000000   -0.0000001900000000 Ta
   0.3717931400000000    0.9654606800000000    0.0000000900000000 Ta
   0.0675440300000000    0.7393205800000000    0.5000000200000000 Ta
   0.6281935700000000    0.0345349300000000   -0.0000000600000000 Ta
   0.4654792700000000    0.1281987700000000    0.5000000300000000 Ta
   0.2393249700000000    0.4324875300000000    0.0000000600000000 Ta
   0.1050531000000000    0.8949433100000000   -0.0000000600000000 Ta

Returned Output Files

No output files have been received yet.