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Job 47dd9116-95a1-4d12-93dc-4faecd471c7e

Job Information

Name
Na3U5Cl18
MLP
MatterSim-v1.0.0-5M
Space group
P3 (143)
Materials Project
unnamed_structure
Status
Completed
Worker
sc068-2075788
Created
20261005 17:18:23
Updated
20261015 15:09:28

Melting Temperature

uMLIP: 661 +/- 37 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
PBE
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
uMLIP (R2SCAN sample set)
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)
R2SCAN
— eV/atom
— kJ/mol of atoms
— eV/(atom K)
— J/(mol of atoms K)

ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.

ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.

Reported heat-capacity estimates

Sample set Cp,solid Cp,liquid
uMLIP (PBE sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)
uMLIP (R2SCAN sample set)
— J/(mol of atoms K)
— eV/(atom K)
— J/(mol of atoms K)
— eV/(atom K)

Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
33.2619 ± 0.879 37.9937 ± 1.62 4.7318 ± 2.04
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:
   11.193570150537070        6.4483730248524749       -8.1667337065160009E-003
   7.4832833682004960       -12.933311978012650        1.2316494860704000E-002
   11.193570150537070        6.4483730248524749       -8.1667337065160009E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.918    14.942    12.918    89.892     0.000    89.892
In UNIT-cell, number of atoms:   12   20   72 total:   104
Inverse Matrix is:
  -236002686541937.25       -0.0000000000000000        236002686541937.25     
  -1792248290091933.0       -0.0000000000000000        1792248290091933.0     
  -1.7386140733179986E+018  -0.0000000000000000        1.7386140733179986E+018
In SUPER-cell, number of atoms:    0    0    0 total:    0
POSCAR_STRCT atoms = 0
Too few atoms: 0 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
   11.193570150537070        6.4483730248524749       -8.1667337065160009E-003
   7.4832833682004960       -12.933311978012650        1.2316494860704000E-002
   11.193570150537070        6.4483730248524749       -8.1667337065160009E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.918    14.942    12.918    89.892     0.000    89.892
In UNIT-cell, number of atoms:   12   20   72 total:   104
Inverse Matrix is:
  -236002686541937.25       -0.0000000000000000        236002686541937.25     
  -1792248290091933.0       -0.0000000000000000        1792248290091933.0     
  -1.7386140733179986E+018  -0.0000000000000000        1.7386140733179986E+018
In SUPER-cell, number of atoms:    0    0    0 total:    0
POSCAR_STRCT atoms = 0
Too few atoms: 0 < 50. Increasing radius from 12 to 13
Generating solid with radius = 13
*** Generate a supercell from the current unitcell ***
The supercell is:
  -6.6732965344539997E-003  -7.3033620991940001E-003   25.743332783083421     
   11.193570150537070        6.4483730248524749       -8.1667337065160009E-003
  -7.4832833682004960        12.933311978012650       -1.2316494860704000E-002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    25.743    12.918    14.942    90.109    90.054    90.057
In UNIT-cell, number of atoms:   12   20   72 total:   104
Inverse Matrix is:
   5.2728950520401547E-006   6.7003325517878298E-002  -3.3406941630230842E-002
   4.0043345604770790E-005   3.8768508925047233E-002   5.7990287913883040E-002
   3.8845021973835880E-002   2.8367481586559976E-005   7.7919065396104134E-006
In SUPER-cell, number of atoms:   24   40  144 total:  208
POSCAR_STRCT atoms = 208
Accepted radius = 13 with 208 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/47dd9116-95a1-4d12-93dc-4faecd471c7e/Na12U20Cl72/Dir_lammps
['Na', 'U', 'Cl']
elements: ['Na', 'U', 'Cl']
counts: [24, 40, 144]
solid atom IDs: 1:208
liquid atom IDs: 209:416
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=1000
Pressure trial 1: scale=1.0
Pressure = 27924.6149
Pressure trial 2: scale=1.01
Pressure = 19089.3931
Pressure trial 3: scale=1.02
Pressure = 11677.32758
Pressure trial 4: scale=1.03
Pressure = 5564.809918
Pressure trial 5: scale=1.04
Pressure = 548.097139
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=1000
Pressure trial 1: scale=1.04
Pressure = 13259.95011
Pressure trial 2: scale=1.05
Pressure = 8452.91378
Pressure trial 3: scale=1.06
Pressure = 4973.92713
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 1000 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 2 trajectories
Wrote phase_pred.csv: {'liquid': 1, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 511.99808600000000 3498.0576954433432
500 1 0 1
1000 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/1, step_param=1000
Pressure trial 1: scale=1.04
Pressure = 8547.68684
Pressure trial 2: scale=1.05
Pressure = 4377.89587
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 3 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 511.99808600000000 3507.7821744012322
500 1 0 1
750 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 625.00000000000000 K
625, 625, 1
Adaptive temp step = 100
625 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/1, step_param=1000
Pressure trial 1: scale=1.05
Pressure = -71.42807
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 630.71474200000000 3491.9358665614723
500 1 0 1
625 1 0 1
750 0 1 1
1000 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
625, 625, 4
Adaptive temp step = 100
625 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 161.84743
Production: at most 8 blocks of 10000 steps, including the first
Unresolved at the 8-block limit; excluded from solid/liquid counts
Completed! Phase: unresolved
FIT NOW: 625/2 is unresolved at its block limit. No further MD in this batch before fitting.
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'liquid': 2, 'solid': 2, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 630.55432150000001 3471.1937590137372
500 1 0 1
625 1.5 0.5 2
750 0 1 1
1000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 625.00000000000000 K
next job: 4 MD duplicate(s) at 750.00000000000000 K
500, 500, 4
Adaptive temp step = 100
500 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/2, step_param=1100
Pressure trial 1: scale=1.04
Pressure = -560.172014
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/3, step_param=1200
Pressure trial 1: scale=1.04
Pressure = 689.74347
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/4, step_param=1300
Pressure trial 1: scale=1.04
Pressure = 252.27127
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
625, 625, 4
Adaptive temp step = 100
625 K: 2/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 923.1652
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 3/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 625/4, step_param=1300
Pressure trial 1: scale=1.05
Pressure = 1343.01889
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
625 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
625, 625, 4
Adaptive temp step = 100
625 K: 4/4 usable completed; 3 genuinely resolved; no replacement attempts
750, 750, 4
Adaptive temp step = 100
750 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 3445.29557
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 3576.23141
Production: at most 8 blocks of 10000 steps, including the first
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 661.04299334022073 36.945179035948158
500 4 0 4
625 3.5 0.5 4
750 0 4 4
1000 0 1 1
 current fit
           1   661.04299334022073        36.945179035948158     
 possibilities:
 current fit
           0   661.04299334022073        36.945179035948158     
 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     phase       left_phase  right_phase  left_D [cm^2/s]  right_D [cm^2/s]  phase_reason                                      last_md_step  phase_check    
1000/1  -5.093802         0.127720          990.467466  33.277152            5578.906495   0.00000259    up          2.94786378e-05      P1 (1)  liquid      liquid      liquid       1.69775849e-05   4.19796907e-05    Both original halves agree                        11100         RESOLVED       
500/1   -5.190818         0.064246          498.223860  29.654892            -1200.507530  0.00000047    up          5.09333264e-07      P1 (1)  solid       solid       solid        0.00000000e+00   1.14885457e-06    Both original halves agree                        11100         RESOLVED       
500/2   -5.195942         0.064606          501.018232  29.800034            207.798861    -0.00000005   down        3.17254816e-07      P1 (1)  solid       solid       solid        0.00000000e+00   5.64729199e-07    Both original halves agree                        21200         RESOLVED       
500/3   -5.189377         0.063789          494.682860  30.338389            -896.239939   0.00000079    up          8.02277912e-07      P1 (1)  solid       solid       solid        2.32109889e-07   1.37244593e-06    Both original halves agree                        11300         RESOLVED       
500/4   -5.194447         0.064673          501.534549  30.208852            839.585823    0.00000016    up          0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree                        21400         RESOLVED       
625/1   -5.170036         0.080383          623.366589  31.882824            -212.898456   0.00000005    up          9.27753226e-07      P1 (1)  solid       solid       solid        0.00000000e+00   1.98880854e-06    Both original halves agree                        31100         RESOLVED       
625/2   -5.153244         0.081033          628.411593  40.985561            -294.730513   0.00000017    up          1.61050581e-06      P1 (1)  unresolved  unresolved  solid        4.48743303e-06   0.00000000e+00    Motion lies between the solid and liquid cutoffs  81200         CONTINUE +10000
625/3   -5.165861         0.079998          620.386627  32.183546            1160.205355   0.00000057    up          0.00000000e+00      P1 (1)  solid       solid       solid        0.00000000e+00   6.27068889e-07    Both original halves agree                        21300         RESOLVED       
625/4   -5.162809         0.080313          622.824148  33.529667            446.572992    0.00000076    up          5.55534666e-07      P1 (1)  solid       solid       solid        3.51471841e-07   7.59597492e-07    Both original halves agree                        21400         RESOLVED       
750/1   -5.136646         0.096299          746.795515  34.908140            2694.384467   0.00000110    up          2.11447570e-05      P1 (1)  liquid      liquid      liquid       2.58566901e-05   1.64328238e-05    Both original halves agree                        21100         RESOLVED       
750/2   -5.129266         0.095719          742.299146  38.669243            413.979736    0.00000077    up          1.55697763e-05      P1 (1)  liquid      liquid      liquid       2.11267400e-05   1.00128126e-05    Both original halves agree                        31200         RESOLVED       
750/3   -5.131326         0.096787          750.580788  38.297051            582.457215    0.00000094    up          1.21824763e-05      P1 (1)  liquid      liquid      liquid       1.02287342e-05   1.41362183e-05    Both original halves agree                        31300         RESOLVED       
750/4   -5.135485         0.096649          749.513288  35.149207            1591.632604   0.00000096    up          9.56465277e-06      P1 (1)  liquid      liquid      liquid       9.64071690e-06   9.48858864e-06    Both original halves agree                        21400         RESOLVED       
======================================================================================================================================================
Wrote summary.csv and summary.out for 13 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 7, 'unresolved': 1}
Wrote jobs_results.out (weighted counts); 1 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/47dd9116-95a1-4d12-93dc-4faecd471c7e/Na12U20Cl72/Dir_lammps/cost_table.out
Collected 33 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 13
Total log files (incl. subruns)  = 33
Total wall time                 = 2:53:57
Total seconds                  = 10437
Total GPU hours                = 2.90
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 661.0429933402207
STD_LMP = 36.94517903594816
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 661.0429933402207
STD_LMP = 36.94517903594816
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_solid_R2SCAN = 0
  SEM_lammps_solid_R2SCAN = N/A
  SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = N/A
  R2SCAN_energy_eV_per_atom = N/A
  N_liquid_R2SCAN = 0
  SEM_lammps_liquid_R2SCAN = N/A
  SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Submitted POSCAR 
generated by phonopy
   1.0
    14.9352118346373182   -0.0182829641538500   -0.0020084862761640
    -3.7416416841002480    6.4666559890063251   -0.0061582474303520
    -0.0066732965344540   -0.0073033620991940   25.7433327830834209
Na U Cl
  12   20   72
Direct
  0.4996933728807337  0.0005622125351904  0.0856087266214818
  0.9996153822402074  0.0005470823288576  0.0848330085826832
  0.4996153822402072  0.0005470823288576  0.5848330085826832
  0.9996933728807338  0.0005622125351904  0.5856087266214818
  0.1660949445044741  0.6651881984241618  0.0400125370343428
  0.6661046812322520  0.6650184129691902  0.0396941959191652
  0.1661046812322519  0.6650184129691902  0.5396941959191652
  0.6660949445044743  0.6651881984241618  0.5400125370343427
  0.4999692921014752  0.9992908870658691  0.4118751842517940
  0.9999658245818581  0.9993516203037872  0.4111447583112859
  0.4999658245818579  0.9993516203037870  0.9111447583112859
  0.9999692921014753  0.9992908870658690  0.9118751842517940
  0.3323889149993667  0.3320152158093250  0.1213131410548397
  0.8324624400432000  0.3320917170718811  0.1210285887217773
  0.3324624400432002  0.3320917170718811  0.6210285887217772
  0.8323889149993668  0.3320152158093249  0.6213131410548398
  0.1672397150908180  0.6692343695367811  0.2040683106744124
  0.6673939405590869  0.6694963480836008  0.2039527867979826
  0.1673939405590870  0.6694963480836009  0.7039527867979827
  0.6672397150908180  0.6692343695367812  0.7040683106744123
  0.3332775257122309  0.3354976707583845  0.2863234509803185
  0.8331905536888990  0.3352602885417715  0.2864349980695495
  0.3331905536888990  0.3352602885417715  0.7864349980695494
  0.8332775257122309  0.3354976707583846  0.7863234509803184
  0.1673639270162096  0.6649519958932069  0.3720019758757782
  0.6673118582224195  0.6649236410605791  0.3723049976782208
  0.1673118582224193  0.6649236410605791  0.8723049976782209
  0.6673639270162096  0.6649519958932069  0.8720019758757781
  0.3339539260322362  0.3323541221686944  0.4572267384253070
  0.8339938765027910  0.3324316101571637  0.4575088932211780
  0.3339938765027909  0.3324316101571637  0.9575088932211780
  0.8339539260322363  0.3323541221686943  0.9572267384253069
  0.1926091444959027  0.2929081418545143  0.0380045895675388
  0.6925424602442193  0.2926578643038757  0.0378753044821562
  0.1925424602442193  0.2926578643038757  0.5378753044821563
  0.6926091444959027  0.2929081418545143  0.5380045895675387
  0.0395455053246442  0.3849732282745426  0.1241580431910644
  0.5396644786100959  0.3851167354585275  0.1242515288118416
  0.0396644786100959  0.3851167354585275  0.6242515288118415
  0.5395455053246443  0.3849732282745426  0.6241580431910644
  0.3529189917746115  0.0913487425902981  0.0388998181938892
  0.8527687234816175  0.0911308211184059  0.0386309898419698
  0.3527687234816176  0.0911308211184059  0.5386309898419698
  0.8529189917746116  0.0913487425902981  0.5388998181938892
  0.3077940849952948  0.6940044073054336  0.1246006390083810
  0.8079918250698074  0.6941106578233625  0.1243892325715800
  0.3079918250698073  0.6941106578233622  0.6243892325715801
  0.8077940849952948  0.6940044073054336  0.6246006390083809
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  0.9567501542814095  0.6107138827882548  0.3707842755442410
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  0.1514993220123129  0.9205751472962351  0.9512763892736734
  0.6514384917653150  0.9207341405949550  0.9509367850686639

Returned Output Files

No output files have been received yet.