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Job 95d8cae5-6a15-49d0-b41d-d5d51518dfcf

Job Information

Name
HfB2
MLP
MatterSim-v1.0.0-5M
Space group
P6/mmm (191)
Materials Project
mp-aaaaacys
Status
Completed
Worker
sc036-1864407
Created
20260922 18:45:00
Updated
20261015 15:10:45

Melting Temperature

uMLIP: 2382 +/- 63 K
The fit figure below shows the trajectory counts at each temperature and the MPFit result.

Melting Temperature Fit

Download MPFit Figure
MPFit

Melting Thermodynamics

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

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

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

Reported heat-capacity estimates

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

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

uMLIP volumes at melting

Vsolid [ų/atom] Vliquid [ų/atom] ΔV [ų/atom]
— — —
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        0.0000000000000000        13.916855959999999     
   12.530714070000000        5.4259596600000002        0.0000000000000000     
  -4.6990206800000003        13.564899150000000        0.0000000000000000     
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
    13.917    13.655    14.356    85.693    90.000    90.000
In UNIT-cell, number of atoms:    1    2 total:     3
Inverse Matrix is:
   0.0000000000000000        6.9394700289626590E-002  -2.7757880115850633E-002
  -0.0000000000000000        2.4039038413592433E-002   6.4104062823250471E-002
   7.1855310055246133E-002  -0.0000000000000000        0.0000000000000000     
In SUPER-cell, number of atoms:   92  184 total:  276
POSCAR_STRCT atoms = 276
Accepted radius = 14 with 276 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps
['Hf', 'B']
elements: ['Hf', 'B']
counts: [92, 184]
solid atom IDs: 1:276
liquid atom IDs: 277:552
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 = 1408.650461
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 28118.038000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -35299.814300
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4938.918300
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 26110.001400
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -35537.790000
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -5930.660770
New scale = 1.0050000000000003
==============================
Iteration 4
Current scale = 1.0050000000000003
Pressure = 29683.228300
Step reduced to 0.0025
New scale = 1.0075000000000003
==============================
Iteration 5
Current scale = 1.0075000000000003
Pressure = 11637.505420
New scale = 1.0100000000000002
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 126862.198600
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 65457.513100
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 9833.960960
New scale = 1.0400000000000003
==============================
Iteration 4
Current scale = 1.0400000000000003
Pressure = -31626.262108
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 5
Current scale = 1.0350000000000004
Pressure = -23329.712293
New scale = 1.0300000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/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 = 6623.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6625.9518280192060
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: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 83294.651900
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 40601.165400
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = 1225.490919
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2050.41 K
Uncertainty = 10817.04 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10814.287068631975
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
2400, 2400, 1
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1000 ...
Using closest available scale or default: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 58227.552400
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = 15654.734320
New scale = 1.0500000000000005
==============================
Iteration 3
Current scale = 1.0500000000000005
Pressure = -21525.685430
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 4
Current scale = 1.0450000000000006
Pressure = -9494.302432
New scale = 1.0400000000000007
==============================
Iteration 5
Current scale = 1.0400000000000007
Pressure = 8848.035266
Step reduced to 0.0025
New scale = 1.0425000000000006
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/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
    2400 |        1 |        0 |        1
    2800 |        0 |        1 |        1
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2452.14 K
Uncertainty = 10424.27 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10423.164124913865
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 4270.190460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 25.806420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0425000000000006
==============================
Iteration 1
Current scale = 1.0425000000000006
Pressure = 7984.594190
New scale = 1.0525000000000007
==============================
Iteration 2
Current scale = 1.0525000000000007
Pressure = -34805.142740
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 3
Current scale = 1.0475000000000008
Pressure = -14910.123340
New scale = 1.0425000000000009
==============================
Iteration 4
Current scale = 1.0425000000000009
Pressure = 2814.666431
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -4325.119100
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -4596.551600
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0500000000000005
==============================
Iteration 1
Current scale = 1.0500000000000005
Pressure = -8019.082428
Step reduced to 0.005
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = 11423.362720
Step reduced to 0.0025
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005

=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 2381.732945861986
STD_LMP = 62.37229373867499
SOLID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_solid_PBE = 0
  SEM_lammps_solid_PBE = N/A
  SEM_PBE_solid = N/A
LIQUID (PBE present only):
  lammps_poteng_eV_per_atom = N/A
  PBE_energy_eV_per_atom = N/A
  N_liquid_PBE = 0
  SEM_lammps_liquid_PBE = N/A
  SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A

=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 2381.732945861986
STD_LMP = 62.37229373867499
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 ===
Pressure = 14128.139910
New scale = 1.0500000000000005
==============================
Iteration 4
Current scale = 1.0500000000000005
Pressure = -2875.980960
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2402.54 K
Uncertainty = 9537.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2402.5363368000003 9536.0918977093279
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 2 2 4
2800 0 4 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 2080.629290
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = 24828.268190
New scale = 1.0400000000000005
==============================
Iteration 2
Current scale = 1.0400000000000005
Pressure = -17733.121879
Step reduced to 0.005
New scale = 1.0350000000000006
==============================
Iteration 3
Current scale = 1.0350000000000006
Pressure = 3109.769950
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0350000000000006
==============================
Iteration 1
Current scale = 1.0350000000000006
Pressure = 6723.483940
New scale = 1.0450000000000006
==============================
Iteration 2
Current scale = 1.0450000000000006
Pressure = -36694.373200
Step reduced to 0.005
New scale = 1.0400000000000007
==============================
Iteration 3
Current scale = 1.0400000000000007
Pressure = -23135.025920
New scale = 1.0350000000000008
==============================
Iteration 4
Current scale = 1.0350000000000008
Pressure = 7962.071130
Step reduced to 0.0025
New scale = 1.0375000000000008
==============================
Iteration 5
Current scale = 1.0375000000000008
Pressure = -2065.705420
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d51518dfcf/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        2 |        2 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2411.73 K
Uncertainty = 151.47 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2411.7806592596266 151.23682823588092
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
 current fit
           1   2411.7806592596266        151.23682823588092     
 possibilities:
 current fit
           0   2411.7806592596266        151.23682823588092     
 possibilities:
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 19003.302900
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -18061.575540
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -11439.817726
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = 12511.730030
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 5
Current scale = 1.045000000000001
Pressure = 9325.695010
New scale = 1.047500000000001
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -1525.365230
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -4642.817240
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.047500000000001
==============================
Iteration 1
Current scale = 1.047500000000001
Pressure = -9686.402500
Step reduced to 0.005
New scale = 1.042500000000001
==============================
Iteration 2
Current scale = 1.042500000000001
Pressure = 12589.067980
Step reduced to 0.0025
New scale = 1.045000000000001
==============================
Iteration 3
Current scale = 1.045000000000001
Pressure = 3615.113480
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0425000000000009
==============================
Iteration 1
Current scale = 1.0425000000000009
Pressure = 10055.758790
New scale = 1.0525000000000009
==============================
Iteration 2
Current scale = 1.0525000000000009
Pressure = -35502.862100
Step reduced to 0.005
New scale = 1.047500000000001
==============================
Iteration 3
Current scale = 1.047500000000001
Pressure = -13691.685500
New scale = 1.042500000000001
==============================
Iteration 4
Current scale = 1.042500000000001
Pressure = 2209.235480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.042500000000001
==============================
Iteration 1
Current scale = 1.042500000000001
Pressure = 10287.254200
New scale = 1.052500000000001
==============================
Iteration 2
Current scale = 1.052500000000001
Pressure = -28666.974638
Step reduced to 0.005
New scale = 1.0475000000000012
==============================
Iteration 3
Current scale = 1.0475000000000012
Pressure = -10336.445598
New scale = 1.0425000000000013
==============================
Iteration 4
Current scale = 1.0425000000000013
Pressure = 2195.368011
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0425000000000013
==============================
Iteration 1
Current scale = 1.0425000000000013
Pressure = 8945.887848
New scale = 1.0525000000000013
==============================
Iteration 2
Current scale = 1.0525000000000013
Pressure = -31075.232450
Step reduced to 0.005
New scale = 1.0475000000000014
==============================
Iteration 3
Current scale = 1.0475000000000014
Pressure = -10492.964030
New scale = 1.0425000000000015
==============================
Iteration 4
Current scale = 1.0425000000000015
Pressure = 4481.664120
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0425000000000015
==============================
Iteration 1
Current scale = 1.0425000000000015
Pressure = 8979.237998
New scale = 1.0525000000000015
==============================
Iteration 2
Current scale = 1.0525000000000015
Pressure = -32398.077470
Step reduced to 0.005
New scale = 1.0475000000000017
==============================
Iteration 3
Current scale = 1.0475000000000017
Pressure = -13594.612020
New scale = 1.0425000000000018
==============================
Iteration 4
Current scale = 1.0425000000000018
Pressure = 3274.471680
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        4 |        4 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2381.69 K
Uncertainty = 62.43 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2381.8547777662411 62.481638129569944
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 4 4 8
2600 0 4 4
2800 0 4 4
 current fit
           1   2381.8547777662411        62.481638129569944     
 possibilities:
 current fit
           0   2381.8547777662411        62.481638129569944     
 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  -8.657803         0.129549          1004.055166  10.235075            -3384.465815   0.00000015    up          1.150e-08           P1 (1)
1500/1  -8.589670         0.195681          1516.604040  10.356584            -942.801980    -0.00000087   down        4.620e-09           P1 (1)
2000/1  -8.438492         0.258714          2005.132895  10.551702            11912.156805   -0.00002963   down        1.750e-07           P1 (1)
2000/2  -8.425445         0.264845          2052.650070  10.707686            -12282.773707  -0.00003462   down        5.180e-07           P1 (1)
2000/3  -8.430338         0.260593          2019.696955  10.653666            -3839.449588   -0.00003966   down        3.740e-07           P1 (1)
2000/4  -8.372830         0.261372          2025.728585  10.732071            -1680.094011   -0.00002660   down        1.170e-06           P1 (1)
2400/1  -8.289445         0.316880          2455.943250  11.045951            -24722.600250  -0.00003631   down        2.700e-06           P1 (1)
2400/2  -8.217523         0.317043          2457.205350  11.185903            -19024.006200  -0.00002934   down        2.920e-06           P1 (1)
2400/3  -8.199457         0.318377          2467.540645  11.196875            -11146.482025  -0.00002608   down        3.600e-06           P1 (1)
2400/4  -8.168673         0.313062          2426.351965  11.234563            -6011.501665   -0.00001829   down        5.510e-06           P1 (1)
2400/5  -8.203662         0.313339          2428.496695  11.193109            -10291.879296  -0.00002791   down        4.900e-07           P1 (1)
2400/6  -8.195710         0.314959          2441.052140  11.236546            -16280.309120  -0.00002483   down        7.040e-06           P1 (1)
2400/7  -8.182155         0.313974          2433.417170  11.240015            -11432.289620  -0.00002676   down        3.060e-06           P1 (1)
2400/8  -8.283471         0.313848          2432.438205  11.093956            -31488.760050  -0.00004021   down        5.860e-07           P1 (1)
2600/1  -8.145300         0.342609          2655.349160  11.318527            -6923.369362   -0.00002416   down        5.210e-06           P1 (1)
2600/2  -8.108423         0.339720          2632.959175  11.393576            -7987.589315   -0.00002343   down        8.820e-06           P1 (1)
2600/3  -8.120459         0.338000          2619.624785  11.402453            -18072.978960  -0.00002545   down        1.070e-05           P1 (1)
2600/4  -8.059448         0.339041          2627.692630  11.512500            -14168.399410  -0.00001477   down        8.570e-06           P1 (1)
2800/1  -8.038116         0.360394          2793.193270  11.544214            -8575.394057   -0.00001686   down        4.780e-06           P1 (1)
2800/2  -8.030240         0.363077          2813.980295  11.520047            -2290.680139   -0.00001400   down        8.240e-06           P1 (1)
2800/3  -8.027560         0.369269          2861.972335  11.572303            -7354.671582   -0.00001356   down        6.290e-06           P1 (1)
2800/4  -8.044411         0.363881          2820.213055  11.558048            -13010.278318  -0.00001975   down        8.370e-06           P1 (1)
500/1   -8.726040         0.064841          502.545834   10.091462            207.843023     -0.00000008   down        2.460e-09           P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 12
Wrote jobs_results.out
---------------------------------------------
    Temp |    Solid |   Liquid |    Total
---------------------------------------------
     500 |        1 |        0 |        1
    1000 |        1 |        0 |        1
    1500 |        1 |        0 |        1
    2000 |        4 |        0 |        4
    2400 |        4 |        4 |        8
    2600 |        0 |        4 |        4
    2800 |        0 |        4 |        4
---------------------------------------------
====================================
   Melting Point Fit (MPFit)
====================================
Tm          = 2381.73 K
Uncertainty = 62.37 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/95d8cae5-6a15-49d0-b41d-d5d51518dfcf/HfB2/Dir_lammps/cost_table.out
Collected 92 log files

====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns)  = 92
Total wall time                 = 6:04:49
Total seconds                  = 21889
Total GPU hours                = 6.08
====================================
Submitted POSCAR 
Hf1 B2
1.0
   3.1326787700000001   -0.0000000000000000    0.0000000000000000
  -1.5663398900000001    2.7129798300000001   -0.0000000000000000
   0.0000000000000000    0.0000000000000000    3.4792139899999999
Hf B
1 2
direct
   0.0000000000000000    0.0000000000000000   -0.0000000000000000 Hf
   0.3333330000000000    0.6666670000000000    0.5000000000000000 B
   0.6666670000000000    0.3333330000000000    0.5000000000000000 B

Returned Output Files

No output files have been received yet.