SLUSCHI Job 5c477757-4206-421b-a7a9-0d937486e908

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.00456763 ± 0.00309 eV/atom 0.440709 ± 0.299 kJ/mol of atoms	1.50994e-05 ± 1.03e-05 eV/(atom K) 1.45687 ± 0.989 J/(mol of atoms K)
PBE	0.00596172 ± 0.00382 eV/atom 0.575219 ± 0.369 kJ/mol of atoms	Inherited from matched uMLIP estimate 1.45687 ± 0.989 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.00456763 ± 0.00309 eV/atom 0.440709 ± 0.299 kJ/mol of atoms	1.50994e-05 ± 1.03e-05 eV/(atom K) 1.45687 ± 0.989 J/(mol of atoms K)
R2SCAN	0.0276914 ± 0.00836 eV/atom 2.67181 ± 0.806 kJ/mol of atoms	Inherited from matched uMLIP estimate 1.45687 ± 0.989 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 ΔH_uMLIP/T_m,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	C_p,solid	C_p,liquid
uMLIP (PBE sample set)	29.082 J/(mol of atoms K) 0.000301414 eV/(atom K)	29.082 J/(mol of atoms K) 0.000301414 eV/(atom K)
uMLIP (R2SCAN sample set)	29.082 J/(mol of atoms K) 0.000301414 eV/(atom K)	29.082 J/(mol of atoms K) 0.000301414 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

V_solid [Å³/atom]	V_liquid [Å³/atom]	ΔV [Å³/atom]
—	—	—

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:
  -8.0465429600000000        0.0000000000000000       -9.2913454299999998     
  -8.0465429600000000        0.0000000000000000        9.2913454100000017     
  -1.0000000001397780E-006   11.379528449999999        9.9999999392252903E-009
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.291    12.291    11.380    90.000    90.000    98.213
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
  -6.2138486297457718E-002  -6.2138486431213329E-002   0.0000000000000000     
  -5.4132604336691242E-009  -5.5078399697524459E-009   8.7877103554321712E-002
  -5.3813519721668035E-002   5.3813519721668035E-002   0.0000000000000000     
In SUPER-cell, number of atoms:   48 total:   48
POSCAR_STRCT atoms = 48
Too few atoms: 48 < 50. Increasing radius from 11 to 12
Generating solid with radius = 12
*** Generate a supercell from the current unitcell ***
The supercell is:
   1.3410901600000000        3.7931761499999999        11.614181780000001     
  -12.069814440000000        0.0000000000000000        2.3228363400000003     
   1.0000000001397780E-006  -11.379528449999999        4.6456727000000004     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    12.291    12.291    12.291    85.904    85.904    85.904
In UNIT-cell, number of atoms:    2 total:     2
Inverse Matrix is:
   1.4339650606861994E-002  -8.1258020640573803E-002   4.7798835356206654E-003
   3.0418998578837113E-002   3.3798814502482995E-003  -7.7737437361376019E-002
   7.4511027306924965E-002   8.2790030341027745E-003   2.4837009102308325E-002
In SUPER-cell, number of atoms:   52 total:   52
POSCAR_STRCT atoms = 52
Accepted radius = 12 with 52 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps
['Sn']
elements: ['Sn']
counts: [52]
solid atom IDs: 1:52
liquid atom IDs: 53:104
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 = -10731.585360
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -7919.105620
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = -4362.157790
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 4972.105841
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 6417.925007
New scale = 1.0
==============================
Iteration 2
Current scale = 1.0
Pressure = 1222.035816
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 10237.111020
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 5381.019480
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = -734.333446
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 0.00 K
Uncertainty = 2286.90 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2288.1693125298502
500 0 1 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 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 3768.165940
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 252.43 K
Uncertainty = 2091.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2086.4822736120059
250 1 0 1
500 0 1 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 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -4436.144728
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 5
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        1 |        0 |        1
     375 |        0 |        1 |        1
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 251.55 K
Uncertainty = 1288.84 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 251.55363769000002 1285.7627803768894
250 1 0 1
375 0 1 1
500 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 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
Start running job (temp, id) 250 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 2306.837381
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 2676.961185
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 1406.202914
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -3232.106945
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -2759.200740
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -989.957641
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 8
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        4 |        0 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 311.39 K
Uncertainty = 34.64 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 311.36481909718765 34.527310808927176
250 4 0 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   311.36481909718765        34.527310808927176     
 possibilities:
 current fit
           0   311.36481909718765        34.527310808927176     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 250.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 312.50000000000000 K
next job: 8 MD duplicate(s) at 250.00000000000000 K
250, 250, 4
Adaptive temp step = 100
250
375, 375, 4
Adaptive temp step = 100
375
312, 312, 4
Adaptive temp step = 100
312
Start running job (temp, id) 312 1000 ...
Using closest available scale or default: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -3655.079800
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1100 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -3993.454246
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1200 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -3669.801310
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 312 1300 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -2920.307658
Converged!
Now running full trajectory...
Completed!
==============================
250, 250, 8
Adaptive temp step = 100
250
Start running job (temp, id) 250 1400 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 691.644886
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1500 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = 247.192397
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1600 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -387.860600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 250 1700 ...
Using scale from current temperature folder: 0.99
==============================
Iteration 1
Current scale = 0.99
Pressure = -1513.972169
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        8 |        0 |        8
     312 |        1 |        3 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 302.42 K
Uncertainty = 13.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 302.51055670411660 12.968061734428478
250 8 0 8
312 1 3 4
375 0 4 4
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
 current fit
           1   302.51055670411660        12.968061734428478     
 possibilities:
 current fit
           0   302.51055670411660        12.968061734428478     
 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  -3.791382         0.130432          1018.862222  31.861585            3959.194401   -0.00000812   down        8.250e-05           P1 (1)
1500/1  -3.704914         0.192013          1499.901055  35.050207            489.707412    -0.00000300   down        1.370e-04           P1 (1)
2000/1  -3.656705         0.259559          2027.534980  37.398875            1881.926364   -0.00000507   down        2.220e-04           P1 (1)
250/1   -3.892609         0.031758          248.073399   35.280389            -1940.410629  0.00000017    up          2.230e-06           P1 (1)
250/2   -3.891512         0.032181          251.380339   35.382534            -1850.718154  -0.00000028   down        6.890e-07           P1 (1)
250/3   -3.890044         0.032005          250.007931   35.135507            -2505.594675  -0.00000052   down        5.480e-07           P1 (1)
250/4   -3.888139         0.031706          247.672318   34.821680            -531.476376   -0.00000033   down        1.810e-06           P1 (1)
250/5   -3.891248         0.032238          251.824797   34.719856            1070.515781   0.00000006    up          1.260e-06           P1 (1)
250/6   -3.887435         0.032129          250.977796   34.902745            -449.302684   -0.00000040   down        1.510e-06           P1 (1)
250/7   -3.888685         0.031937          249.472332   34.584353            923.550414    -0.00000067   down        4.280e-08           P1 (1)
250/8   -3.889668         0.032369          252.846109   34.376535            2565.040418   0.00000018    up          1.990e-06           P1 (1)
312/1   -3.865287         0.039566          309.068721   33.509008            -503.214156   0.00000085    up          5.030e-06           P1 (1)
312/2   -3.870393         0.039944          312.023951   34.062985            -861.927130   0.00000050    up          4.010e-06           P1 (1)
312/3   -3.865222         0.039754          310.539955   33.563716            -287.052299   0.00000111    up          6.820e-06           P1 (1)
312/4   -3.870598         0.040285          314.681853   34.118546            1238.273835   0.00000025    up          1.930e-06           P1 (1)
375/1   -3.855341         0.048698          380.401296   31.254633            -7172.778960  -0.00000015   down        3.000e-05           P1 (1)
375/2   -3.846144         0.047095          367.877593   32.570322            -1308.341324  0.00000219    up          1.410e-05           P1 (1)
375/3   -3.849942         0.047019          367.288385   32.531746            -1551.951932  0.00000096    up          1.290e-05           P1 (1)
375/4   -3.849456         0.047697          372.582366   33.284240            -4004.301476  0.00000125    up          1.370e-05           P1 (1)
500/1   -3.860975         0.064439          503.358204   29.738746            6343.290590   -0.00000679   down        2.140e-05           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/summary.out
Collected 20 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     250 |        8 |        0 |        8
     312 |        1 |        3 |        4
     375 |        0 |        4 |        4
     500 |        0 |        1 |        1
    1000 |        0 |        1 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 302.50 K
Uncertainty = 12.94 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/5c477757-4206-421b-a7a9-0d937486e908/Sn2/Dir_lammps/cost_table.out
Collected 45 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 20
Total log files (incl. subruns)  = 45
Total wall time                 = 1:54:05
Total seconds                  = 6845
Total GPU hours                = 1.90
====================================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 302.5037679651251
STD_LMP = 12.94374215514348
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -3.88872087
  PBE_energy_eV_per_atom = -3.70974033
  N_solid_PBE = 9
  SEM_lammps_solid_PBE = 8.41485455e-04 eV/atom
  SEM_PBE_solid = 1.14462294e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -3.86754199
  PBE_energy_eV_per_atom = -3.68716737
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 2.97813972e-03 eV/atom
  SEM_PBE_liquid = 3.64621279e-03 eV/atom
DH_LMP_raw_PBE = 0.02117888 eV/atom
DH_LMP_PBE = 0.00456763 eV/atom
DH_PBE = 0.00596172 eV/atom
STD_DH_LMP_PBE = 3.09473973e-03 eV/atom
STD_DH_PBE = 3.82165270e-03 eV/atom
COV_DH_PBE_LMP = 1.15182130e-05 (eV/atom)^2
Cp_solid_PBE = 3.01413810e-04 eV/atom/K
Cp_liquid_PBE = 3.01413810e-04 eV/atom/K
Cp_avg_PBE = 3.01413810e-04 eV/atom/K
DeltaT_PBE = 55.11 K
DH_raw_PBE = 0.02257297 eV/atom
MT_PBE = 394.83129231 K
STD_PBE = 63.47357369 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 12
MT_LMP = 302.5037679651251
STD_LMP = 12.94374215514348
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.88872087
  R2SCAN_energy_eV_per_atom = -24.55345067
  N_solid_R2SCAN = 9
  SEM_lammps_solid_R2SCAN = 8.41485455e-04 eV/atom
  SEM_R2SCAN_solid = 2.83416948e-03 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -3.86754199
  R2SCAN_energy_eV_per_atom = -24.50914805
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 2.97813972e-03 eV/atom
  SEM_R2SCAN_liquid = 7.86260381e-03 eV/atom
DH_LMP_raw_R2SCAN = 0.02117888 eV/atom
DH_LMP_R2SCAN = 0.00456763 eV/atom
DH_R2SCAN = 0.02769137 eV/atom
STD_DH_LMP_R2SCAN = 3.09473973e-03 eV/atom
STD_DH_R2SCAN = 8.35781403e-03 eV/atom
COV_DH_R2SCAN_LMP = 2.47460730e-05 (eV/atom)^2
Cp_solid_R2SCAN = 3.01413810e-04 eV/atom/K
Cp_liquid_R2SCAN = 3.01413810e-04 eV/atom/K
Cp_avg_R2SCAN = 3.01413810e-04 eV/atom/K
DeltaT_R2SCAN = 55.11 K
DH_raw_R2SCAN = 0.04430262 eV/atom
MT_R2SCAN = 1833.93752388 K
STD_R2SCAN = 735.15819112 K
=== DFT corrections end ===

Submitted POSCAR

Sn2
1.0
   4.0232714800000000   -0.0000000000000000    2.3228363600000002
   1.3410901600000000    3.7931761499999999    2.3228363600000002
   0.0000000000000000   -0.0000000000000000    4.6456727100000004
Sn
2
direct
   0.8750000000000000    0.8750000000000000    0.8750000000000000 Sn
   0.1250000000000000    0.1250000000000000    0.1250000000000000 Sn

Returned Output Files

No output files have been received yet.

Job 5c477757-4206-421b-a7a9-0d937486e908

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files