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Job 7fad0586-f76c-429a-8c79-d0d6f8c43c54

Job Information

Name
LiCl
MLP
MatterSim-v1.0.0-5M
Space group
P6_3mc (186)
Materials Project
mp-aaacpllf
Status
Completed
Worker
sc046-949877
Created
20260810 12:02:02
Updated
20260919 20:50:44

Melting Temperature

uMLIP: 812 +/- 35 K
PBE-corrected MT: 813 ± 34 K
R2SCAN-corrected MT: 893 ± 39 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:
   1.9624410000000001       -10.197144000000000        6.3571609999999996     
   9.8122050000000005       -3.3990479999999996       -6.3571609999999996     
   7.8497640000000004        6.7980959999999993        6.3571609999999996     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.176    12.176    12.176    84.774    95.226    84.774
In UNIT-cell, number of atoms:    2    2 total:     4
Inverse Matrix is:
   1.2132606182567427E-002   6.0663030912837139E-002   4.8530424730269708E-002
  -6.3042862085417525E-002  -2.1014287361805845E-002   4.2028574723611684E-002
   5.2434307284860857E-002  -5.2434307284860857E-002   5.2434307284860864E-002
In SUPER-cell, number of atoms:   42   42 total:   84
POSCAR_STRCT atoms = 84
Accepted radius = 11 with 84 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps
['Li', 'Cl']
elements: ['Li', 'Cl']
counts: [42, 42]
solid atom IDs: 1:84
liquid atom IDs: 85:168
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 = 10083.354220
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 4797.856500
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 = 14972.467400
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 9822.082870
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 7396.363360
New scale = 1.04
==============================
Iteration 4
Current scale = 1.04
Pressure = 5270.967118
New scale = 1.05
==============================
Iteration 5
Current scale = 1.05
Pressure = 1319.306690
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 9358.675530
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 7534.403550
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 3881.157180
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 10784.812920
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 7491.369074
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 6850.533030
New scale = 1.1
==============================
Iteration 4
Current scale = 1.1
Pressure = 4741.513450
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/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 = 8273.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8260.7804501883838
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 = 9100.595620
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 6457.892300
New scale = 1.03
==============================
Iteration 3
Current scale = 1.03
Pressure = 2169.771896
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/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 = 8257.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8258.5073917180925
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 4110.773610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/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 = 3303.11 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 758.84672341199996 3298.6006723840901
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3162.745936
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 3824.351670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 750 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 2800.525208
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: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 5663.526600
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 3361.915870
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2784.545878
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1992.683969
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 811.83 K
Uncertainty = 34.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 811.79899438966186 34.079736569626625
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   811.79899438966186        34.079736569626625     
 possibilities:
 current fit
           0   811.79899438966186        34.079736569626625     
 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  -3.465718         0.128700          1001.630517  26.417000            1848.378634   0.00000075    up          1.070e-04           P1 (1)
1500/1  -3.392198         0.192693          1499.665300  28.274314            3757.766578   0.00000278    up          1.490e-04           P1 (1)
2000/1  -3.324236         0.254926          1984.002310  30.461537            5041.867350   0.00000074    up          2.990e-04           P1 (1)
500/1   -3.621851         0.065152          507.054892   22.969084            -2320.455010  -0.00000004   down        1.340e-06           P1 (1)
750/1   -3.559525         0.098425          766.008981   24.099101            -1442.225579  -0.00000051   down        1.150e-06           P1 (1)
750/2   -3.552119         0.095577          743.845237   24.339094            -1689.152839  -0.00000044   down        1.060e-07           P1 (1)
750/3   -3.553096         0.096076          747.728860   24.243521            -1088.460321  0.00000088    up          1.560e-07           P1 (1)
750/4   -3.568092         0.096440          750.559953   23.976973            -29.671883    -0.00000123   down        1.860e-06           P1 (1)
875/1   -3.491257         0.112123          872.614536   25.723427            2443.834927   0.00000142    up          7.050e-05           P1 (1)
875/2   -3.496905         0.113717          885.018387   25.537202            1842.891790   -0.00000064   down        5.480e-05           P1 (1)
875/3   -3.492344         0.113119          880.363463   25.840404            2063.450697   0.00000137    up          7.010e-05           P1 (1)
875/4   -3.488035         0.112177          873.036041   25.943832            1369.193343   0.00000118    up          6.760e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
     750 |        4 |        0 |        4
     875 |        0 |        4 |        4
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 811.78 K
Uncertainty = 34.01 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7fad0586-f76c-429a-8c79-d0d6f8c43c54/Li2Cl2/Dir_lammps/cost_table.out
Collected 37 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns)  = 37
Total wall time                 = 1:15:49
Total seconds                  = 4549
Total GPU hours                = 1.26
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 811.7832143795016
STD_LMP = 34.00714975575456
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.55665999
  PBE_energy_eV_per_atom = -3.56292869
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 4.99409262e-03 eV/atom
  SEM_PBE_solid = 4.83551048e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.49549129
  PBE_energy_eV_per_atom = -3.50166274
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 1.60997214e-03 eV/atom
  SEM_PBE_liquid = 1.74867162e-03 eV/atom
DH_LMP_raw_PBE = 0.06116869 eV/atom
DH_LMP_PBE = 0.06116869 eV/atom
DH_PBE = 0.06126595 eV/atom
STD_DH_LMP_PBE = 5.24718700e-03 eV/atom
STD_DH_PBE = 5.14198542e-03 eV/atom
COV_DH_PBE_LMP = 2.69414006e-05 (eV/atom)^2
DH_raw_PBE = 0.06126595 eV/atom
MT_PBE = 813.07397769 K
STD_PBE = 34.29860326 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 811.7832143795016
STD_LMP = 34.00714975575456
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.55665999
  R2SCAN_energy_eV_per_atom = -6.11504788
  N_solid_R2SCAN = 4
  SEM_lammps_solid_R2SCAN = 4.99409262e-03 eV/atom
  SEM_R2SCAN_solid = 5.13821785e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.49549129
  R2SCAN_energy_eV_per_atom = -6.04773191
  N_liquid_R2SCAN = 4
  SEM_lammps_liquid_R2SCAN = 1.60997214e-03 eV/atom
  SEM_R2SCAN_liquid = 2.26765146e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.06116869 eV/atom
DH_LMP_R2SCAN = 0.06116869 eV/atom
DH_R2SCAN = 0.06731598 eV/atom
STD_DH_LMP_R2SCAN = 5.24718700e-03 eV/atom
STD_DH_R2SCAN = 5.61636233e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.91853907e-05 (eV/atom)^2
DH_raw_R2SCAN = 0.06731598 eV/atom
MT_R2SCAN = 893.36519521 K
STD_R2SCAN = 38.92798714 K
=== DFT corrections end ===
Submitted POSCAR 
Li2 Cl2
1.0
   1.9624410000000001   -3.3990480000000001    0.0000000000000000
   1.9624410000000001    3.3990480000000001    0.0000000000000000
   0.0000000000000000    0.0000000000000000    6.3571609999999996
Li Cl
2 2
direct
   0.0000000000000000    0.0000000000000000    0.3760170000000000 Li
   0.3333320000000000    0.6666640000000000    0.8760170000000000 Li
   0.0000000000000000    0.0000000000000000    0.9989840000000000 Cl
   0.3333320000000000    0.6666640000000000    0.4989830000000000 Cl

Returned Output Files

No output files have been received yet.