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Job 42dbe8a5-f043-44d9-9262-348435bd7663

Job Information

Name
WC
MLP
Allegro-OAM-L
Space group
P-6m2 (187)
Materials Project
mp-aaaaacuw
Status
Completed
Worker
sc022-1815649
Created
20260611 08:09:41
Updated
20260622 14:33:12

Melting Temperature

uMLIP: 3399 +/- 108 K
PBE Correction: 3250 K
Expt Correction: 3275 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       -11.357743160000000     
   7.2914838599999996        7.5775349700000003        0.0000000000000000     
   7.2914868899999998       -7.5775349700000003        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.358    10.516    10.516    92.204    90.000    90.000
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   0.0000000000000000        6.8573133495450508E-002   6.8573133495450508E-002
   0.0000000000000000        6.5984532683495786E-002  -6.5984505263418494E-002
  -8.8045660648660068E-002   0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   60   60 total:  120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps
['W', 'C']
elements: ['W', 'C']
counts: [60, 60]
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 = -23004.982790
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22139.051040
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -577.138027
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 = 26143.533220
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -70282.270800
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -23527.357600
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 26143.553940
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 1390.331586
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 = 32218.953580
New scale = 1.0099999999999998
==============================
Iteration 2
Current scale = 1.0099999999999998
Pressure = -61451.817000
Step reduced to 0.005
New scale = 1.005
==============================
Iteration 3
Current scale = 1.005
Pressure = -15184.644870
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = 32509.252940
Step reduced to 0.0025
New scale = 1.0025
==============================
Iteration 5
Current scale = 1.0025
Pressure = 7836.153850
New scale = 1.005
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.005
==============================
Iteration 1
Current scale = 1.005
Pressure = 49315.428600
New scale = 1.015
==============================
Iteration 2
Current scale = 1.015
Pressure = -68176.848100
Step reduced to 0.005
New scale = 1.01
==============================
Iteration 3
Current scale = 1.01
Pressure = -12415.887920
New scale = 1.0050000000000001
==============================
Iteration 4
Current scale = 1.0050000000000001
Pressure = 29565.673800
Step reduced to 0.0025
New scale = 1.0075
==============================
Iteration 5
Current scale = 1.0075
Pressure = 2314.437290
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/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 = 6619.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6620.6037515288590
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: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 123970.159700
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 35267.129160
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -34428.099200
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -10623.402660
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 47845.096020
Step reduced to 0.0025
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/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 = 9725.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9747.3145623777946
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 67918.128800
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 18667.866230
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -17336.897740
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = -18704.747660
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = 22616.145700
Step reduced to 0.0025
New scale = 1.0325000000000004
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/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 = 14291.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14290.149954418112
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 49450.957500
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -31999.725030
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = 37598.735900
Step reduced to 0.0025
New scale = 1.0275000000000003
==============================
Iteration 4
Current scale = 1.0275000000000003
Pressure = -12232.160585
Step reduced to 0.00125
New scale = 1.0262500000000003
==============================
Iteration 5
Current scale = 1.0262500000000003
Pressure = -1790.943370
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    3200 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3278.76 K
Uncertainty = 13767.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3278.7642790000000 13778.757209840125
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 3974.016890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = -2683.448390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0262500000000003
==============================
Iteration 1
Current scale = 1.0262500000000003
Pressure = 22917.938950
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = -40565.869130
Step reduced to 0.005
New scale = 1.0312500000000004
==============================
Iteration 3
Current scale = 1.0312500000000004
Pressure = -6483.844150
New scale = 1.0262500000000006
==============================
Iteration 4
Current scale = 1.0262500000000006
Pressure = -1752.768994
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 6094.499990
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -29499.217420
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -15571.257770
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = -3339.719310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0325000000000006
==============================
Iteration 1
Current scale = 1.0325000000000006
Pressure = 10881.899510
New scale = 1.0425000000000006
==============================
Iteration 2
Current scale = 1.0425000000000006
Pressure = -37486.795310
Step reduced to 0.005
New scale = 1.0375000000000008
==============================
Iteration 3
Current scale = 1.0375000000000008
Pressure = 18983.378846
Step reduced to 0.0025
New scale = 1.0400000000000007
==============================
Iteration 4
Current scale = 1.0400000000000007
Pressure = -35046.752100
Step reduced to 0.00125
New scale = 1.0387500000000007
==============================
Iteration 5
Current scale = 1.0387500000000007
Pressure = -23619.439300
New scale = 1.0375000000000008
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0375000000000008
==============================
Iteration 1
Current scale = 1.0375000000000008
Pressure = 12051.882440
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = -31716.041200
Step reduced to 0.005
New scale = 1.0425000000000009
==============================
Iteration 3
Current scale = 1.0425000000000009
Pressure = -23693.506450
New scale = 1.037500000000001
==============================
Iteration 4
Current scale = 1.037500000000001
Pressure = -20156.322320
New scale = 1.032500000000001
==============================
Iteration 5
Current scale = 1.032500000000001
Pressure = 6478.737580
Step reduced to 0.0025
New scale = 1.035000000000001
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.30 K
Uncertainty = 107.72 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3398.6380015860491 107.93689965849319
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 0 4 4
 current fit
           1   3398.6380015860491        107.93689965849319     
 possibilities:
 current fit
           0   3398.6380015860491        107.93689965849319     
 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  -11.080925        0.127627          991.493920   10.775133            -1453.428281   0.00000018    up          3.160e-11           P-6m2 (187)
1500/1  -11.012545        0.195815          1521.229105  10.893899            -6387.994824   0.00000007    up          6.970e-09                      
2000/1  -10.934554        0.256313          1991.221795  10.982962            286.424857     0.00000173    up          1.380e-08                      
2800/1  -10.778737        0.362298          2814.586120  11.098695            30959.909700   -0.00000654   down        1.910e-08           P1 (1)     
3200/1  -10.658930        0.409331          3179.974865  11.258058            31782.786650   -0.00001140   down        5.720e-08                      
3200/2  -10.659438        0.408305          3171.998260  11.271846            28960.367900   -0.00000590   down        6.670e-08                      
3200/3  -10.703872        0.418072          3247.876320  11.208373            34153.232400   -0.00001586   down        3.170e-08           P1 (1)     
3200/4  -10.701066        0.404550          3142.832540  11.179441            41618.100950   -0.00000939   down        6.770e-08           P1 (1)     
3600/1  -9.938728         0.447296          3474.912380  12.721828            42341.822900   0.00005452    up          3.440e-05           P1 (1)     
3600/2  -9.860230         0.460953          3581.011970  13.471207            -9326.228715   0.00002125    up          5.050e-05           P1 (1)     
3600/3  -9.882651         0.456353          3545.271190  13.230839            5323.673665    0.00002347    up          6.710e-05           P1 (1)     
3600/4  -9.848058         0.462958          3596.582495  13.555099            -16374.453789  0.00001985    up          5.910e-05           P1 (1)     
500/1   -11.150824        0.064738          502.930702   10.663218            124.950950     0.00000015    up          3.740e-10           P-6m2 (187)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
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
    2800 |        1 |        0 |        1
    3200 |        4 |        0 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3399.39 K
Uncertainty = 107.55 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/42dbe8a5-f043-44d9-9262-348435bd7663/WC/Dir_lammps/cost_table.out
Collected 66 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 66
Total wall time                 = 27:48:30
Total seconds                  = 100110
Total GPU hours                = 27.81
====================================

=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3399.3907248342402
STD_LMP = 107.55355169315042
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.68019208
  PBE_energy_eV_per_atom = -10.70115907
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -9.86282688
  PBE_energy_eV_per_atom = -9.91675634
DH_LMP_raw_PBE = 0.81736521 eV/atom
DH_LMP_PBE = 0.74929121 eV/atom
DH_PBE = 0.71632873 eV/atom
Cp_solid_PBE = 1.70185004e-04 eV/atom/K
Cp_liquid_PBE = 1.70185004e-04 eV/atom/K
Cp_avg_PBE = 1.70185004e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.78440273 eV/atom
MT_PBE = 3249.84627017 K
Submitted POSCAR 
W1 C1
1.0
   2.9165941499999999   -0.0000000000000000    0.0000000000000000
  -1.4582975800000000    2.5258449900000000   -0.0000000000000000
  -0.0000000000000000    0.0000000000000000    2.8394357900000000
W C
1 1
direct
  -0.0000000000000000    0.0000000000000000   -0.0000000000000000 W
   0.6666670000000000    0.3333330000000000    0.5000000000000000 C

Returned Output Files

No output files have been received yet.