SLUSCHI Job 37ae3957-d562-45a7-9d8f-e1a977700baa

Melting Temperature Fit

Melting Thermodynamics

Method / sample set	ΔH	ΔS estimate
uMLIP (PBE sample set)	0.0220678 ± 0.0569 eV/atom 2.12922 ± 5.49 kJ/mol of atoms	6.86636e-06 ± 1.77e-05 eV/(atom K) 0.662503 ± 1.71 J/(mol of atoms K)
PBE	0.0208199 ± 0.0551 eV/atom 2.00881 ± 5.31 kJ/mol of atoms	Inherited from matched uMLIP estimate 0.662503 ± 1.71 J/(mol of atoms K)
uMLIP (R2SCAN sample set)	0.0220678 ± 0.0569 eV/atom 2.12922 ± 5.49 kJ/mol of atoms	6.86636e-06 ± 1.77e-05 eV/(atom K) 0.662503 ± 1.71 J/(mol of atoms K)
R2SCAN	0.0214789 ± 0.0569 eV/atom 2.0724 ± 5.49 kJ/mol of atoms	Inherited from matched uMLIP estimate 0.662503 ± 1.71 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)	— 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

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:
   5.5257063799999999        0.0000000000000000       -12.761071910000002     
   11.972363829999999       -5.2096852599999997        4.7854038599999997     
  -4.6047552999999999       -13.024213150000000       -1.5951366399999998     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.906    13.906    13.906    88.492    91.508    88.492
In UNIT-cell, number of atoms:    1    1 total:     2
Inverse Matrix is:
   2.6295138205680607E-002   6.1870879722993107E-002  -2.4748351889197238E-002
  -1.0937245035658046E-003  -2.5155866840379799E-002  -6.6717723467167811E-002
  -6.6977193850315739E-002   2.6790877540126292E-002  -1.0716351016050518E-002
In SUPER-cell, number of atoms:  117  117 total:  234
POSCAR_STRCT atoms = 234
Accepted radius = 14 with 234 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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 = -6504.497040
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 25962.649700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 9772.085750
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -6504.482300
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = 1626.605016
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9987499999999999
==============================
Iteration 1
Current scale = 0.9987499999999999
Pressure = 28590.204200
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -35746.550600
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -4224.696398
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.00375
==============================
Iteration 1
Current scale = 1.00375
Pressure = 25470.267700
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -36404.554900
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -5875.587000
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 25526.221500
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = 10044.518900
New scale = 1.00875
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00875
==============================
Iteration 1
Current scale = 1.00875
Pressure = 32764.208400
New scale = 1.01875
==============================
Iteration 2
Current scale = 1.01875
Pressure = -21566.896930
Step reduced to 0.005
New scale = 1.0137500000000002
==============================
Iteration 3
Current scale = 1.0137500000000002
Pressure = 4837.947090
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 4
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2044.93 K
Uncertainty = 6620.37 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.9164368462516
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2800.0 K
2800, 2800, 1
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1000 ...
Using closest available scale or default: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = 170641.399000
New scale = 1.0237500000000002
==============================
Iteration 2
Current scale = 1.0237500000000002
Pressure = 117877.011500
New scale = 1.0337500000000002
==============================
Iteration 3
Current scale = 1.0337500000000002
Pressure = 79793.154400
New scale = 1.0437500000000002
==============================
Iteration 4
Current scale = 1.0437500000000002
Pressure = 34310.130400
New scale = 1.0537500000000002
==============================
Iteration 5
Current scale = 1.0537500000000002
Pressure = 8779.988980
New scale = 1.0637500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 0
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2859.99 K
Uncertainty = 9752.41 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9718.9718691161070
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1000 ...
Using closest available scale or default: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = 28723.209570
New scale = 1.0737500000000002
==============================
Iteration 2
Current scale = 1.0737500000000002
Pressure = -528.243990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 1
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2891.45 K
Uncertainty = 14313.36 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14273.945799714447
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = -6023.841009
Step reduced to 0.005
New scale = 1.0587500000000003
==============================
Iteration 2
Current scale = 1.0587500000000003
Pressure = 8236.947470
Step reduced to 0.0025
New scale = 1.0612500000000002
==============================
Iteration 3
Current scale = 1.0612500000000002
Pressure = -575.331220
Converged!
Now running full trajectory...

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3213.901140723979
STD_LMP = 51.496382803421454
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = -10.23754274
  PBE_energy_eV_per_atom = -11.66696045
  N_solid_PBE = 5
  SEM_lammps_solid_PBE = 2.85825389e-02 eV/atom
  SEM_PBE_solid = 2.80716749e-02 eV/atom
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = -10.21547493
  PBE_energy_eV_per_atom = -11.64614057
  N_liquid_PBE = 3
  SEM_lammps_liquid_PBE = 4.91711453e-02 eV/atom
  SEM_PBE_liquid = 4.73582418e-02 eV/atom
DH_LMP_raw_PBE = 0.02206781 eV/atom
DH_LMP_PBE = 0.02206781 eV/atom
DH_PBE = 0.02081988 eV/atom
STD_DH_LMP_PBE = 5.68749774e-02 eV/atom
STD_DH_PBE = 5.50529018e-02 eV/atom
COV_DH_PBE_LMP = 3.12916033e-03 (eV/atom)^2
DH_raw_PBE = 0.02081988 eV/atom
MT_PBE = 3032.15628096 K
STD_PBE = 350.02775329 K

=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 3213.901140723979
STD_LMP = 51.496382803421454
SOLID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.23754274
  R2SCAN_energy_eV_per_atom = -29.83158772
  N_solid_R2SCAN = 5
  SEM_lammps_solid_R2SCAN = 2.85825389e-02 eV/atom
  SEM_R2SCAN_solid = 2.92206737e-02 eV/atom
LIQUID (R2SCAN present only):
  lammps_poteng_eV_per_atom = -10.21547493
  R2SCAN_energy_eV_per_atom = -29.81010882
  N_liquid_R2SCAN = 3
  SEM_lammps_liquid_R2SCAN = 4.91711453e-02 eV/atom
  SEM_R2SCAN_liquid = 4.87775807e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.02206781 eV/atom
DH_LMP_R2SCAN = 0.02206781 eV/atom
DH_R2SCAN = 0.02147890 eV/atom
STD_DH_LMP_R2SCAN = 5.68749774e-02 eV/atom
STD_DH_R2SCAN = 5.68603566e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.23185730e-03 (eV/atom)^2
DH_raw_R2SCAN = 0.02147890 eV/atom
MT_R2SCAN = 3128.13431570 K
STD_R2SCAN = 368.88619870 K
=== DFT corrections end ===
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        1 |        0 |        1
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2889.21 K
Uncertainty = 14370.94 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14412.979082386206
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0637500000000002
==============================
Iteration 1
Current scale = 1.0637500000000002
Pressure = -30831.890946
Step reduced to 0.005
New scale = 1.0587500000000003
==============================
Iteration 2
Current scale = 1.0587500000000003
Pressure = -8752.872307
New scale = 1.0537500000000004
==============================
Iteration 3
Current scale = 1.0537500000000004
Pressure = 5189.502190
Step reduced to 0.0025
New scale = 1.0562500000000004
==============================
Iteration 4
Current scale = 1.0562500000000004
Pressure = -10505.050270
Step reduced to 0.00125
New scale = 1.0550000000000004
==============================
Iteration 5
Current scale = 1.0550000000000004
Pressure = -3921.891709
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 7489.483860
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -25580.336120
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -13952.780060
New scale = 1.0550000000000006
==============================
Iteration 4
Current scale = 1.0550000000000006
Pressure = -7000.883890
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = 2934.001737
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000007
==============================
Iteration 1
Current scale = 1.0500000000000007
Pressure = 14490.121110
New scale = 1.0600000000000007
==============================
Iteration 2
Current scale = 1.0600000000000007
Pressure = -8786.977490
Step reduced to 0.005
New scale = 1.0550000000000008
==============================
Iteration 3
Current scale = 1.0550000000000008
Pressure = 5523.924230
Step reduced to 0.0025
New scale = 1.0575000000000008
==============================
Iteration 4
Current scale = 1.0575000000000008
Pressure = -5782.253993
Step reduced to 0.00125
New scale = 1.0562500000000008
==============================
Iteration 5
Current scale = 1.0562500000000008
Pressure = -7938.970490
New scale = 1.0550000000000008
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = -1191.067940
Converged!
Now running full trajectory...
/data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps
['Hf', 'N']
elements: ['Hf', 'N']
counts: [117, 117]
solid atom IDs: 1:234
liquid atom IDs: 235:468
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/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 2
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        0 |        1 |        1
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2872.24 K
Uncertainty = 9878.29 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2872.2414277833891 9906.6089611365878
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 0 1 1
3600 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 4705.454270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 2571.798840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 1047.200010
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/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
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        2 |        4
    3600 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3200.27 K
Uncertainty = 12622.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3200.2671888000004 12633.983808205063
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 1 1
==nd next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0737500000000002
==============================
Iteration 1
Current scale = 1.0737500000000002
Pressure = 264.391722
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0737500000000002
==============================
Iteration 1
Current scale = 1.0737500000000002
Pressure = -3987.321600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0737500000000002
==============================
Iteration 1
Current scale = 1.0737500000000002
Pressure = -11629.344380
Step reduced to 0.005
New scale = 1.0687500000000003
==============================
Iteration 2
Current scale = 1.0687500000000003
Pressure = 5643.277870
Step reduced to 0.0025
New scale = 1.0712500000000003
==============================
Iteration 3
Current scale = 1.0712500000000003
Pressure = 6224.817940
New scale = 1.0737500000000002
==============================
Iteration 4
Current scale = 1.0737500000000002
Pressure = -8336.724400
Step reduced to 0.00125
New scale = 1.0725000000000002
==============================
Iteration 5
Current scale = 1.0725000000000002
Pressure = -2131.060380
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        2 |        2 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3209.21 K
Uncertainty = 150.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3208.7698781978165 149.86598485051377
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 2 2 4
3600 0 4 4
 current fit
           1   3208.7698781978165        149.86598485051377     
 possibilities:
 current fit
           0   3208.7698781978165        149.86598485051377     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3400.0000000000000 K
next job: 8 MD duplicate(s) at 3200.0000000000000 K
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3400, 3400, 4
Adaptive temp step = 100
3400
Start running job (temp, id) 3400 1000 ...
Using closest available scale or default: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 14961.298810
New scale = 1.0712500000000003
==============================
Iteration 2
Current scale = 1.0712500000000003
Pressure = 3293.290270
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1100 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = -2216.787670
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1200 ...
Using scale from current temperature folder: 1.0712500000000003
==============================
Iteration 1
Current scale = 1.0712500000000003
Pressure = -8580.560190
Step reduced to 0.005
New scale = 1.0662500000000004
==============================
Iteration 2
Current scale = 1.0662500000000004
Pressure = -91.347970
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3400 1300 ...
Using scale from current temperature folder: 1.0662500000000004
==============================
Iteration 1
Current scale = 1.0662500000000004
Pressure = -849.048328
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 8
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1400 ...
Using scale from current temperature folder: 1.0612500000000002
==============================
Iteration 1
Current scale = 1.0612500000000002
Pressure = 10154.182230
New scale = 1.0712500000000003
==============================
Iteration 2
Current scale = 1.0712500000000003
Pressure = -17267.010230
Step reduced to 0.005
New scale = 1.0662500000000004
==============================
Iteration 3
Current scale = 1.0662500000000004
Pressure = -15528.561270
New scale = 1.0612500000000005
==============================
Iteration 4
Current scale = 1.0612500000000005
Pressure = 5347.853240
Step reduced to 0.0025
New scale = 1.0637500000000004
==============================
Iteration 5
Current scale = 1.0637500000000004
Pressure = -9800.574790
Step reduced to 0.00125
New scale = 1.0625000000000004
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1500 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 457.644640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1600 ...
Using scale from current temperature folder: 1.0625000000000004
==============================
Iteration 1
Current scale = 1.0625000000000004
Pressure = 7521.353592
New scale = 1.0725000000000005
==============================
Iteration 2
Current scale = 1.0725000000000005
Pressure = -29895.206730
Step reduced to 0.005
New scale = 1.0675000000000006
==============================
Iteration 3
Current scale = 1.0675000000000006
Pressure = -7482.402555
New scale = 1.0625000000000007
==============================
Iteration 4
Current scale = 1.0625000000000007
Pressure = 6122.648140
Step reduced to 0.0025
New scale = 1.0650000000000006
==============================
Iteration 5
Current scale = 1.0650000000000006
Pressure = -6712.660390
Step reduced to 0.00125
New scale = 1.0637500000000006
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1700 ...
Using scale from current temperature folder: 1.0637500000000006
==============================
Iteration 1
Current scale = 1.0637500000000006
Pressure = -1669.321137
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        5 |        3 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3213.93 K
Uncertainty = 51.16 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3213.7385001480257 51.349260073191211
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 5 3 8
3400 0 4 4
3600 0 4 4
 current fit
           1   3213.7385001480257        51.349260073191211     
 possibilities:
 current fit
           0   3213.7385001480257        51.349260073191211     
 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  -10.767959        0.129398          1003.210042  12.034463            -1712.301059   0.00000020    up          1.370e-08           P-1 (2)    
1500/1  -10.701759        0.193069          1496.844515  12.204797            -4047.709781   0.00000063    up          3.800e-09           P1 (1)     
2000/1  -10.620145        0.257121          1993.434800  12.360650            2671.809073    -0.00000033   down        5.990e-08           P1 (1)     
2800/1  -10.366305        0.367650          2850.357980  13.368767            -13079.416885  -0.00002894   down        2.090e-06           P1 (1)     
2800/2  -10.373660        0.363539          2818.486230  13.209463            -13780.097347  -0.00002757   down        1.750e-06           P1 (1)     
2800/3  -10.422184        0.368307          2855.450755  13.038498            -24016.397203  -0.00003306   down        4.480e-07           P1 (1)     
2800/4  -10.439483        0.366955          2844.968710  12.887541            -6598.136590   -0.00003631   down        1.820e-07           P1 (1)     
3200/1  -10.133541        0.413579          3206.433970  14.346686            -24414.581350  -0.00000684   down        5.690e-06           P1 (1)     
3200/2  -10.268655        0.416708          3230.696580  13.680751            -38420.381200  -0.00002897   down        3.030e-06           P1 (1)     
3200/3  -10.229261        0.416502          3229.097515  13.834360            -19862.326425  -0.00001856   down        2.360e-07           P1 (1)     
3200/4  -10.255603        0.419737          3254.183775  13.697375            -39399.917650  -0.00002498   down        1.240e-06           P1 (1)     
3200/5  -10.189571        0.416835          3231.679710  14.037682            -29781.963050  -0.00001479   down        5.180e-06           P1 (1)     
3200/6  -10.135995        0.414826          3216.109510  14.369719            -25633.351950  -0.00001366   down        2.810e-06           P1 (1)     
3200/7  -10.181429        0.412049          3194.573985  14.079774            -25787.407200  -0.00001504   down        7.980e-07           P1 (1)     
3200/8  -10.265955        0.421143          3265.081865  13.713793            -41174.771700  -0.00002606   down        7.330e-07           P1 (1)     
3400/1  -10.115787        0.436583          3384.789095  14.269146            -11044.575888  -0.00001430   down        6.280e-06           P1 (1)     
3400/2  -10.107263        0.436915          3387.357405  14.329754            -16207.304160  -0.00001401   down        3.970e-06           P1 (1)     
3400/3  -10.098467        0.441267          3421.100690  14.266472            -3431.729439   -0.00000548   down        3.720e-06           P1 (1)     
3400/4  -10.112419        0.439467          3407.147790  14.343931            -26077.831950  -0.00000845   down        6.340e-06           P1 (1)     
3600/1  -9.992978         0.464432          3600.693105  14.773452            -2667.358113   -0.00000144   down        1.030e-05           P1 (1)     
3600/2  -9.963533         0.463286          3591.814270  14.997876            691.473812     0.00000274    up          1.810e-05           P1 (1)     
3600/3  -9.961080         0.462667          3587.008850  14.961691            965.136099     0.00000233    up          1.030e-05           P1 (1)     
3600/4  -9.952340         0.466842          3619.377845  15.024914            796.727920     0.00000485    up          1.960e-05           P1 (1)     
500/1   -10.830611        0.064946          503.516848   11.865913            628.032768     -0.00000012   down        1.400e-09           Fm-3m (225)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/summary.out
Collected 24 folders
Wrote phase_pred.csv
Label counts:
solid = 13
liquid = 11
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        1 |        0 |        1
    2800 |        4 |        0 |        4
    3200 |        5 |        3 |        8
    3400 |        0 |        4 |        4
    3600 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 3213.90 K
Uncertainty = 51.50 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/37ae3957-d562-45a7-9d8f-e1a977700baa/HfN/Dir_lammps/cost_table.out
Collected 93 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 24
Total log files (incl. subruns)  = 93
Total wall time                 = 10:15:00
Total seconds                  = 36900
Total GPU hours                = 10.25
====================================

Submitted POSCAR

Hf1 N1
1.0
   2.7628531900000000    0.0000000000000000    1.5951346200000001
   0.9209510600000000    2.6048426299999998    1.5951346200000001
   0.0000000000000000    0.0000000000000000    3.1902682300000000
Hf N
1 1
direct
   0.0000000000000000   -0.0000000000000000    0.0000000000000000 Hf
   0.5000000000000000    0.5000000000000000    0.5000000000000000 N

Returned Output Files

No output files have been received yet.

Job 37ae3957-d562-45a7-9d8f-e1a977700baa

Job Information

Melting Temperature

Melting Temperature Fit

Melting Thermodynamics

Reported heat-capacity estimates

uMLIP volumes at melting

Returned Output Files