SLUSCHI Job 1e843953-1ab2-4700-a507-00a907ccdd6a

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0166892 ± 0.00801 eV/atom 1.61027 ± 0.773 kJ/mol of atoms	1.09498e-05 ± 5.26e-06 eV/(atom K) 1.05649 ± 0.507 J/(mol of atoms K)
PBE	-0.00092005 ± 0.0149 eV/atom -0.0887713 ± 1.43 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 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)	20.2272 J/(mol of atoms K) 0.000209641 eV/(atom K)	29.8963 J/(mol of atoms K) 0.000309853 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

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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
   0.0000000000000000        9.6087419999999995       -9.6584339999999997     
   0.0000000000000000        9.6087419999999995        9.6584339999999997     
   19.160537999999999        0.0000000000000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.624    13.624    19.161    90.000    90.000    90.296
In UNIT-cell, number of atoms:   32   48 total:    80
Inverse Matrix is:
   0.0000000000000000       -0.0000000000000000        5.2190601328626574E-002
   5.2035948098096509E-002   5.2035948098096509E-002  -0.0000000000000000     
  -5.1768226608992718E-002   5.1768226608992718E-002   0.0000000000000000     
In SUPER-cell, number of atoms:  128  192 total:  320
POSCAR_STRCT atoms = 320
Accepted radius = 14 with 320 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps
['Mn', 'O']
elements: ['Mn', 'O']
counts: [128, 192]
solid atom IDs: 1:320
liquid atom IDs: 321:640
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 = 5631.860820
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -29962.692700
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -13272.989030
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 5446.879262
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -4242.509204
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 43763.616500
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = 13845.770730
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -3911.271011
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 22042.263400
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = 8541.399750
New scale = 1.0425000000000002
==============================
Iteration 3
Current scale = 1.0425000000000002
Pressure = -4467.061175
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = 16083.568200
New scale = 1.0525000000000002
==============================
Iteration 2
Current scale = 1.0525000000000002
Pressure = -857.517355
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1007.98 K
Uncertainty = 7613.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1007.9760405000000 7590.9560132804527
500 1 0 1
1000 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1250.0000000000000 K
1250, 1250, 1
Adaptive temp step = 100
1250
Start running job (temp, id) 1250 1000 ...
Using closest available scale or default: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = 21718.305600
New scale = 1.0325000000000002
==============================
Iteration 2
Current scale = 1.0325000000000002
Pressure = -4643.148787
Converged!
Now running full trajectory...
Completed!
==============================

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 11
MT_LMP = 1524.1604624223455
STD_LMP = 33.83428290809674
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -7.25482417
  PBE_energy_eV_per_atom = -7.37268986
  N_solid_PBE = 7
  SEM_lammps_solid_PBE = 5.90015211e-03 eV/atom
  SEM_PBE_solid = 5.88115576e-03 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -7.19523031
  PBE_energy_eV_per_atom = -7.33070527
  N_liquid_PBE = 4
  SEM_lammps_liquid_PBE = 5.41350075e-03 eV/atom
  SEM_PBE_liquid = 1.36427561e-02 eV/atom
DH_LMP_raw_PBE = 0.05959386 eV/atom
DH_LMP_PBE = 0.01668923 eV/atom
DH_PBE = -0.00092005 eV/atom
STD_DH_LMP_PBE = 8.00735820e-03 eV/atom
STD_DH_PBE = 1.48564056e-02 eV/atom
COV_DH_PBE_LMP = 7.15202318e-05 (eV/atom)^2
Cp_solid_PBE = 2.09640625e-04 eV/atom/K
Cp_liquid_PBE = 3.09853333e-04 eV/atom/K
Cp_avg_PBE = 2.59746979e-04 eV/atom/K
DeltaT_PBE = 165.18 K
DH_raw_PBE = 0.04198459 eV/atom
MT_PBE = -84.02408784 K
STD_PBE = 1381.39038461 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 1524.1604624223455
STD_LMP = 33.83428290809674
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 ===
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1274.99 K
Uncertainty = 7330.02 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1274.9873009999999 7362.4697623302427
500 1 0 1
1000 1 0 1
1250 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1375.0000000000000 K
1375, 1375, 1
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1000 ...
Using closest available scale or default: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -15129.831500
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -5676.518673
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 2439.241081
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qng7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        1 |        0 |        1
    1500 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1387.72 K
Uncertainty = 7137.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1387.7171264999999 7123.7205221020267
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 1 0 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
Start running job (temp, id) 1375 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -971.697065
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1200 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 640.500593
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1375 1300 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 1086.726183
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
Start running job (temp, id) 1500 1100 ...
Using scale from current temperature folder: 1.0425000000000002
==============================
Iteration 1
Current scale = 1.0425000000000002
Pressure = -9088.270532
Step reduced to 0.005
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = 1477.452164
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 4030.018440
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1500 1300 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = -396.639890
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1501.92 K
Uncertainty = 5476.59 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1501.9165706346998 5501.3157528284428
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.0525000000000002
==============================
Iteration 1
Current scale = 1.0525000000000002
Pressure = -7314.817920
Step reduced to 0.005
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -5946.830364
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = 3787.485030
Converged!
Now running full trajectory...
Completed!
==============================
1750, 1750, 1
Adaptive temp step = 100
1750
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 3
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1507.89 K
Uncertainty = 5392.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1507.8901869008851 5394.9105020195793
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
next job: 1 MD duplicate(s) at 1625.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 1
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1000 ...
Using closest available scale or default: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 3198.623913
Converged!
Now running full trajectory...
Completed!
==============================
1625, 1625, 1
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    1625 |        0 |        1 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1 1500.96 K
Uncertainty = 782.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1500.9641405762500 782.19059893535882
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.037500000000000Pressure = 361.381330
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps
['Mn', 'O']
elements: ['Mn', 'O']
counts: [128, 192]
solid atom IDs: 1:320
liquid atom IDs: 321:640
Original Tm = 1000.0
New temp      = 500
New temp_end  = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 4
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    1625 |        0 |        1 |        1
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1500.96 K
Uncertainty = 783.75 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1500.9641405762500 790.70279282182969
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 0 1 1
1750 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1375.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
next job: 4 MD duplicate(s) at 1500.0000000000000 K
next job: 4 MD duplicate(s) at 1625.0000000000000 K
1375, 1375, 4
Adaptive temp step = 100
1375
1500, 1500, 4
Adaptive temp step = 100
1500
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Start running job (temp, id) 1625 1100 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 1456.841190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1200 ...
Using scale from current temperature folder: 1.0375000000000003
==============================
Iteration 1
Current scale = 1.0375000000000003
Pressure = 6257.315500
New scale = 1.0475000000000003
==============================
Iteration 2
Current scale = 1.0475000000000003
Pressure = -5230.005066
Step reduced to 0.005
New scale = 1.0425000000000004
==============================
Iteration 3
Current scale = 1.0425000000000004
Pressure = -3977.768428
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1625 1300 ...
Using scale from current temperature folder: 1.0425000000000004
==============================
Iteration 1
Current scale = 1.0425000000000004
Pressure = -822.526690
Converged!
Now running full trajectory...
Completed!
==============================
1500, 1500, 4
Adaptive temp step = 100
1500
1625, 1625, 4
Adaptive temp step = 100
1625
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1524.35 K
Uncertainty = 34.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1524.0316801416332 33.925253002759945
500 1 0 1
1000 1 0 1
1250 1 0 1
1375 4 0 4
1500 3 1 4
1625 0 4 4
1750 0 1 1
2000 0 1 1
 current fit
           1   1524.0316801416332        33.925253002759945     
 possibilities:
 current fit
           0   1524.0316801416332        33.925253002759945     
 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  -7.365513         0.129062          1000.027496  11.734149            2215.645707    -0.00000463   down        9.870e-07           P1 (1)
1250/1  -7.306113         0.162345          1257.918730  11.903026            1967.610111    -0.00000653   down        2.740e-06           P1 (1)
1375/1  -7.243825         0.176679          1368.987240  12.369317            -716.334636    -0.00000126   down        2.310e-06           P1 (1)
1375/2  -7.258700         0.179420          1390.226330  12.371290            -4937.441599   -0.00000343   down        2.750e-06           P1 (1)
1375/3  -7.277877         0.178473          1382.891100  12.153148            -5247.733917   -0.00000610   down        1.940e-06           P1 (1)
1375/4  -7.279521         0.177915          1378.568165  12.129448            -4485.383924   -0.00000692   down        7.570e-07           P1 (1)
1500/1  -7.215865         0.193486          1499.212105  12.510915            -3761.669736   -0.00000265   down        9.470e-06           P1 (1)
1500/2  -7.245861         0.193702          1500.891880  12.380853            -11824.152730  -0.00000489   down        2.550e-06           P1 (1)
1500/3  -7.234985         0.193491          1499.255970  12.370764            -5250.006952   -0.00000438   down        2.530e-06           P1 (1)
1500/4  -7.247491         0.196216          1520.366955  12.356606            -6760.606300   -0.00000702   down        2.390e-06           P1 (1)
1625/1  -7.171988         0.210372          1630.054035  12.820072            -6995.388716   0.00000145    up          8.430e-06           P1 (1)
1625/2  -7.201362         0.210347          1629.858070  12.669979            -6856.556948   -0.00000523   down        7.590e-06           P1 (1)
1625/3  -7.183261         0.207373          1606.816990  12.677748            -3248.236665   -0.00000286   down        1.010e-05           P1 (1)
1625/4  -7.202733         0.208956          1619.079970  12.513020            -2457.962584   -0.00000334   down        6.360e-06           P1 (1)
1750/1  -7.129446         0.226708          1756.633715  13.028077            -4569.238999   0.00000238    up          7.310e-06           P1 (1)
2000/1  -7.003225         0.255326          1978.380050  13.746372            8969.045770    0.00000502    up          3.600e-05           P1 (1)
500/1   -7.492580         0.064921          503.039779   11.322172            -1582.083762   0.00000007    up          4.580e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 7
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1250 |        1 |        0 |        1
    1375 |        4 |        0 |        4
    1500 |        3 |        1 |        4
    1625 |        0 |        4 |        4
    1750 |        0 |        1 |        1
    2000 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 1524.16 K
Uncertainty = 33.83 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/1e843953-1ab2-4700-a507-00a907ccdd6a/Mn32O48/Dir_lammps/cost_table.out
Collected 51 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns)  = 51
Total wall time                 = 6:56:18
Total seconds                  = 24978
Total GPU hours                = 6.94
====================================

Submitted POSCAR

Mn32 O48
1.0
   9.5802689999999995    0.0000000000000000    0.0000000000000000
   0.0000000000000000    9.6087419999999995    0.0000000000000000
   0.0000000000000000    0.0000000000000000    9.6584339999999997
Mn O
32 48
direct
   0.5000000000000000    0.5000000000000000    0.0000000000000000 Mn
   0.5000000000000000    0.0000000000000000    0.5000000000000000 Mn
   0.0000000000000000    0.5000000000000000    0.5000000000000000 Mn
   0.0000000000000000    0.0000000000000000    0.0000000000000000 Mn
   0.0000000000000000    0.0000000000000000    0.5000000000000000 Mn
   0.0000000000000000    0.5000000000000000    0.0000000000000000 Mn
   0.5000000000000000    0.0000000000000000    0.0000000000000000 Mn
   0.5000000000000000    0.5000000000000000    0.5000000000000000 Mn
   0.5091360000000000    0.7588390000000000    0.2859410000000000 Mn
   0.4908640000000000    0.2588390000000000    0.2140590000000000 Mn
   0.9908640000000000    0.2411610000000000    0.7859410000000000 Mn
   0.0091360000000000    0.7411610000000000    0.7140590000000000 Mn
   0.4908640000000000    0.2411610000000000    0.7140590000000000 Mn
   0.5091360000000000    0.7411610000000000    0.7859410000000000 Mn
   0.0091360000000000    0.7588390000000000    0.2140590000000000 Mn
   0.9908640000000000    0.2588390000000000    0.2859410000000000 Mn
   0.2564140000000000    0.7879429999999999    0.9998760000000000 Mn
   0.7435860000000000    0.2879430000000000    0.5001240000000000 Mn
   0.2435860000000000    0.2120570000000000    0.4998760000000000 Mn
   0.7564140000000000    0.7120570000000001    0.0001240000000000 Mn
   0.7435860000000000    0.2120570000000000    0.0001240000000000 Mn
   0.2564140000000000    0.7120570000000001    0.4998760000000000 Mn
   0.7564140000000000    0.7879429999999999    0.5001240000000000 Mn
   0.2435860000000000    0.2879430000000000    0.9998760000000000 Mn
   0.2157510000000000    0.5117960000000000    0.2466390000000000 Mn
   0.7842490000000000    0.0117960000000000    0.2533610000000000 Mn
   0.2842490000000000    0.4882040000000000    0.7466390000000001 Mn
   0.7157510000000000    0.9882040000000000    0.7533609999999999 Mn
   0.7842490000000000    0.4882040000000000    0.7533609999999999 Mn
   0.2157510000000000    0.9882040000000000    0.7466390000000001 Mn
   0.7157510000000000    0.5117960000000000    0.2533610000000000 Mn
   0.2842490000000000    0.0117960000000000    0.2466390000000000 Mn
   0.1486530000000000    0.9232500000000000    0.1253360000000000 O
   0.8513470000000000    0.4232500000000000    0.3746640000000000 O
   0.3513470000000000    0.0767500000000000    0.6253360000000000 O
   0.6486530000000000    0.5767500000000000    0.8746640000000000 O
   0.8513470000000000    0.0767500000000000    0.8746640000000000 O
   0.1486530000000000    0.5767500000000000    0.6253360000000000 O
   0.6486530000000000    0.9232500000000000    0.3746640000000000 O
   0.3513470000000000    0.4232500000000000    0.1253360000000000 O
   0.0933620000000000    0.6397670000000000    0.3527250000000000 O
   0.9066380000000001    0.1397670000000000    0.1472750000000000 O
   0.4066380000000000    0.3602330000000000    0.8527250000000000 O
   0.5933619999999999    0.8602330000000000    0.6472750000000000 O
   0.9066380000000001    0.3602330000000000    0.6472750000000000 O
   0.0933620000000000    0.8602330000000000    0.8527250000000000 O
   0.5933619999999999    0.6397670000000000    0.1472750000000000 O
   0.4066380000000000    0.1397670000000000    0.3527250000000000 O
   0.3772780000000000    0.8579000000000000    0.4166540000000000 O
   0.6227220000000000    0.3579000000000000    0.0833460000000000 O
   0.1227220000000000    0.1421000000000000    0.9166540000000000 O
   0.8772780000000000    0.6421000000000000    0.5833460000000000 O
   0.6227220000000000    0.1421000000000000    0.5833460000000000 O
   0.3772780000000000    0.6421000000000000    0.9166540000000000 O
   0.8772780000000000    0.8579000000000000    0.0833460000000000 O
   0.1227220000000000    0.3579000000000000    0.4166540000000000 O
   0.3612120000000000    0.5858500000000000    0.3722960000000000 O
   0.6387880000000000    0.0858500000000000    0.1277040000000000 O
   0.1387880000000000    0.4141500000000000    0.8722960000000000 O
   0.8612120000000000    0.9141500000000000    0.6277040000000000 O
   0.6387880000000000    0.4141500000000000    0.6277040000000000 O
   0.3612120000000000    0.9141500000000000    0.8722960000000000 O
   0.8612120000000000    0.5858500000000000    0.1277040000000000 O
   0.1387880000000000    0.0858500000000000    0.3722960000000000 O
   0.4196300000000000    0.8788120000000000    0.1461920000000000 O
   0.5803700000000001    0.3788120000000000    0.3538080000000000 O
   0.0803700000000000    0.1211880000000000    0.6461920000000000 O
   0.9196299999999999    0.6211880000000000    0.8538080000000000 O
   0.5803700000000001    0.1211880000000000    0.8538080000000000 O
   0.4196300000000000    0.6211880000000000    0.6461920000000000 O
   0.9196299999999999    0.8788120000000000    0.3538080000000000 O
   0.0803700000000000    0.3788120000000000    0.1461920000000000 O
   0.1384980000000000    0.6536340000000000    0.0881960000000000 O
   0.8615020000000000    0.1536340000000000    0.4118040000000000 O
   0.3615020000000000    0.3463660000000000    0.5881960000000001 O
   0.6384980000000000    0.8463660000000000    0.9118039999999999 O
   0.8615020000000000    0.3463660000000000    0.9118039999999999 O
   0.1384980000000000    0.8463660000000000    0.5881960000000001 O
   0.6384980000000000    0.6536340000000000    0.4118040000000000 O
   0.3615020000000000    0.1536340000000000    0.0881960000000000 O

Returned Output Files

No output files have been received yet.

Job 1e843953-1ab2-4700-a507-00a907ccdd6a

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files