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Job 05e6a0f0-e7b8-4b97-8381-e438b8cd1a24

Job Information

Name
UCl3
MLP
Allegro-OAM-L
Space group
P6_3/m (176)
Materials Project
mp-23208
Status
Completed
Worker
sc060-824470
Created
20261007 21:15:39
Updated
20261015 15:08:43

Melting Temperature

uMLIP: 812 +/- 35 K
PBE-corrected MT: 803 ± 125 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

Melting Thermodynamics

Method / sample set ΔH ΔS estimate
uMLIP (PBE sample set)
0.030312 ± 0.00767 eV/atom
2.92466 ± 0.74 kJ/mol of atoms
3.73383e-05 ± 9.58e-06 eV/(atom K)
3.6026 ± 0.925 J/(mol of atoms K)
PBE
0.0299765 ± 0.0106 eV/atom
2.89229 ± 1.02 kJ/mol of atoms
Inherited from matched uMLIP estimate
3.6026 ± 0.925 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]
41.9374 ± 3.19 36.4789 ± 2.8 -5.45849 ± 3.88
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:
  -7.5277811600000000        1.1893330000000001E-002   8.5722606199999998     
  -1.1994500000000130E-002   13.002345590000001        0.0000000000000000     
  -7.5277811600000000        1.1893330000000001E-002  -8.5722606199999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    11.408    13.002    11.408    89.905    97.424    89.905
In UNIT-cell, number of atoms:    2    6 total:     8
Inverse Matrix is:
  -6.6420731169546623E-002   1.2151094880115455E-004  -6.6420731169546623E-002
  -6.1272287719060347E-005   7.6909312288405002E-002  -6.1272287719060347E-005
   5.8327671330179430E-002   0.0000000000000000       -5.8327671330179430E-002
In SUPER-cell, number of atoms:   16   48 total:   64
POSCAR_STRCT atoms = 64
Accepted radius = 11 with 64 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ ===
/data/qhong7/qhong7/sluschi_auto/05e6a0f0-e7b8-4b97-8381-e438b8cd1a24/U2Cl6/Dir_lammps
['U', 'Cl']
elements: ['U', 'Cl']
counts: [16, 48]
solid atom IDs: 1:64
liquid atom IDs: 65:128
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 = 6491.03982
Pressure trial 2: scale=1.01
Pressure = -1007.074883
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=1.01
Pressure = 24595.67219
Pressure trial 2: scale=1.02
Pressure = 18302.14239
Pressure trial 3: scale=1.03
Pressure = 12038.71274
Pressure trial 4: scale=1.04
Pressure = 7122.37953
Pressure trial 5: scale=1.05
Pressure = 2935.63198
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 3501.2933592935897
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=1.01
Pressure = 14634.71435
Pressure trial 2: scale=1.02
Pressure = 8933.31659
Pressure trial 3: scale=1.03
Pressure = 4992.986842
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
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': 1, 'solid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 762.45089599999994 3476.4751819990170
500 1 0 1
750 1 0 1
1000 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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/1, step_param=1000
Pressure trial 1: scale=1.03
Pressure = 8580.17338
Pressure trial 2: scale=1.04
Pressure = 5479.49521
Pressure trial 3: scale=1.05
Pressure = 3346.77135
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 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: 762.45089599999994 3490.7535597154779
500 1 0 1
750 1 0 1
875 0 1 1
1000 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 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/2, step_param=1100
Pressure trial 1: scale=1.03
Pressure = 5428.3907
Pressure trial 2: scale=1.04
Pressure = 1597.284181
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/3, step_param=1200
Pressure trial 1: scale=1.04
Pressure = 2437.26733
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 750/4, step_param=1300
Pressure trial 1: scale=1.04
Pressure = -14.64755
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
750 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
875, 875, 4
Adaptive temp step = 100
875 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/2, step_param=1100
Pressure trial 1: scale=1.05
Pressure = 1848.13106
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/3, step_param=1200
Pressure trial 1: scale=1.05
Pressure = 1857.459412
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 875/4, step_param=1300
Pressure trial 1: scale=1.05
Pressure = 2610.45116
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
875 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 811.81891055164920 34.214742762054840
500 1 0 1
750 4 0 4
875 0 4 4
1000 0 1 1
 current fit
           1   811.81891055164920        34.214742762054840     
 possibilities:
 current fit
           0   811.81891055164920        34.214742762054840     
 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  -5.663882         0.127112          991.124292  41.483061            1232.627423  0.00000066    up          2.49784066e-05      P1 (1)  liquid  liquid      liquid       1.41368064e-05   3.58200068e-05    Both original halves agree  21100         RESOLVED   
500/1   -5.819362         0.064726          504.682955  26.904974            127.117907   0.00000006    up          0.00000000e+00      P1 (1)  solid   solid       solid        0.00000000e+00   0.00000000e+00    Both original halves agree  11100         RESOLVED   
750/1   -5.710377         0.095073          741.307035  39.215429            715.937943   0.00000028    up          1.21945592e-06      P1 (1)  solid   solid       solid        2.03791656e-06   4.00995282e-07    Both original halves agree  51100         RESOLVED   
750/2   -5.723450         0.095430          744.090909  41.277496            1133.168407  -0.00000009   down        7.25923647e-07      P1 (1)  solid   solid       solid        5.80564029e-07   8.71283266e-07    Both original halves agree  71200         RESOLVED   
750/3   -5.733140         0.096070          749.079569  33.135689            1571.647870  0.00000041    up          4.28598997e-07      P1 (1)  solid   solid       solid        8.26222614e-07   0.00000000e+00    Both original halves agree  11300         RESOLVED   
750/4   -5.710051         0.096610          753.288757  42.199964            1061.881716  0.00000018    up          1.09269515e-06      P1 (1)  solid   solid       solid        1.30933335e-06   8.76056952e-07    Both original halves agree  61400         RESOLVED   
875/1   -5.679234         0.112570          877.734696  41.056911            -69.557440   0.00000081    up          1.20510642e-05      P1 (1)  liquid  liquid      liquid       1.08401300e-05   1.32619985e-05    Both original halves agree  31100         RESOLVED   
875/2   -5.682448         0.112817          879.666100  40.294468            -277.784170  0.00000083    up          1.24976806e-05      P1 (1)  liquid  liquid      liquid       1.24841836e-05   1.25111776e-05    Both original halves agree  21200         RESOLVED   
875/3   -5.703151         0.110970          865.258932  35.511026            2246.611614  -0.00000153   down        1.36738406e-05      P1 (1)  liquid  liquid      liquid       1.15231975e-05   1.33076757e-05    Both original halves agree  11300         RESOLVED   
875/4   -5.693158         0.111132          866.523272  35.773596            3285.740964  0.00000300    up          1.18950226e-05      P1 (1)  liquid  liquid      liquid       1.36062044e-05   1.01838407e-05    Both original halves agree  11400         RESOLVED   
======================================================================================================================================================
Wrote summary.csv and summary.out for 10 trajectories
Wrote phase_pred.csv: {'liquid': 5, 'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /data/qhong7/qhong7/sluschi_auto/05e6a0f0-e7b8-4b97-8381-e438b8cd1a24/U2Cl6/Dir_lammps/cost_table.out
Collected 30 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 10
Total log files (incl. subruns)  = 30
Total wall time                 = 3:15:56
Total seconds                  = 11756
Total GPU hours                = 3.27
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = PBE
N rows with PBE energy = 8
MT_LMP = 811.8189105516492
STD_LMP = 34.21474276205484
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -5.71597646
  PBE_energy_eV_per_atom = -5.42308904
  N_solid_PBE = 4
  SEM_lammps_solid_PBE = 4.60413234e-03 eV/atom
  SEM_PBE_solid = 6.65355905e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -5.68566449
  PBE_energy_eV_per_atom = -5.39311254
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 6.13905653e-03 eV/atom
  SEM_PBE_liquid = 8.20036583e-03 eV/atom
DH_LMP_raw_PBE = 0.03031197 eV/atom
DH_LMP_PBE = 0.03031197 eV/atom
DH_PBE = 0.02997650 eV/atom
STD_DH_LMP_PBE = 7.67372463e-03 eV/atom
STD_DH_PBE = 1.05601064e-02 eV/atom
COV_DH_PBE_LMP = 7.52384171e-05 (eV/atom)^2
DH_raw_PBE = 0.02997650 eV/atom
MT_PBE = 802.83417495 K
STD_PBE = 125.30589655 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 811.8189105516492
STD_LMP = 34.21474276205484
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 
U2 Cl6
1.0
   7.5277811600000000   -0.0118933300000000    0.0000000000000000
  -3.7698878300000001    6.5071194600000002    0.0000000000000000
   0.0000000000000000    0.0000000000000000    4.2861303099999999
U Cl
2 6
direct
   0.6666608300000000    0.3296568900000000    0.7500000000000000 U
   0.3340160100000000    0.6636720800000000    0.2500000000000000 U
   0.6099878000000000    0.6981101800000000    0.7500000000000000 Cl
   0.9150164500000000    0.6129256600000000    0.2500000000000000 Cl
   0.3886620600000000    0.3057959800000000    0.2500000000000000 Cl
   0.0837744900000000    0.3877237000000000    0.7500000000000000 Cl
   0.3051304200000000    0.9138637100000000    0.7500000000000000 Cl
   0.6967519300000000    0.0882518100000000    0.2500000000000000 Cl

Returned Output Files

No output files have been received yet.