Melting Temperature Fit
Download MPFit Figure
| 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.
| 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.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| — | — | — |
=======================================================================================================
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:
-2.4058218499999988 4.8105153899999999 13.676778700000000
-9.7166689200000000 9.6210307799999999 -5.4692065000000003
-10.678997660000000 -9.6210307799999999 1.5049799999999999E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.696 14.727 14.374 86.969 95.588 91.362
In UNIT-cell, number of atoms: 1 1 2 total: 4
Inverse Matrix is:
-1.7016826581073733E-002 -4.2567827718118935E-002 -5.1076241008655800E-002
1.8897993985856665E-002 4.7244984964641655E-002 -4.7244984964641655E-002
6.3476310827819515E-002 -2.4105335367019823E-002 7.6328200468899297E-003
In SUPER-cell, number of atoms: 66 66 132 total: 264
POSCAR_STRCT atoms = 264
Accepted radius = 14 with 264 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps
['Hf', 'Ta', 'C']
elements: ['Hf', 'Ta', 'C']
counts: [66, 66, 132]
solid atom IDs: 1:264
liquid atom IDs: 265:528
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 = -8242.916680
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 24381.660700
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 7872.534920
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -8242.947240
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -235.430548
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 = 22419.701300
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -43821.336200
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -11150.777510
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 22419.511000
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = 5252.351380
New scale = 1.00375
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 = 16228.489000
New scale = 1.01375
==============================
Iteration 2
Current scale = 1.01375
Pressure = -48669.771400
Step reduced to 0.005
New scale = 1.00875
==============================
Iteration 3
Current scale = 1.00875
Pressure = -17709.424510
New scale = 1.0037500000000001
==============================
Iteration 4
Current scale = 1.0037500000000001
Pressure = 16083.549490
Step reduced to 0.0025
New scale = 1.00625
==============================
Iteration 5
Current scale = 1.00625
Pressure = -922.267090
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.00625
==============================
Iteration 1
Current scale = 1.00625
Pressure = 103459.808200
New scale = 1.01625
==============================
Iteration 2
Current scale = 1.01625
Pressure = 35906.518200
New scale = 1.02625
==============================
Iteration 3
Current scale = 1.02625
Pressure = -1112.941740
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/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 = 6617.14 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6623.5835568609900
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 61679.659000
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 14973.586670
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = -23775.292680
Step reduced to 0.005
New scale = 1.0412500000000002
==============================
Iteration 4
Current scale = 1.0412500000000002
Pressure = -3560.317490
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/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 = 9710.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9735.9777380639480
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 32469.979900
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -8523.897331
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = 3547.534400
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3687.32 K
Uncertainty = 12763.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12741.680352113883
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1000 ...
Using closest available scale or default: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 44279.009900
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 2444.784380
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3690.31 K
Uncertainty = 17706.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17722.615049305783
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1000 ...
Using closest available scale or default: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -4936.813310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 6
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
3600 | 1 | 0 | 1
4000 | 0 | 1 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3712.05 K
Uncertainty = 17699.63 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17718.821829421566
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600
Start running job (temp, id) 3600 1100 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 9536.299008
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -27366.958820
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -10235.342950
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 3940.359220
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0462500000000006
==============================
Iteration 1
Current scale = 1.0462500000000006
Pressure = 18160.763290
New scale = 1.0562500000000006
==============================
Iteration 2
Current scale = 1.0562500000000006
Pressure = -19966.182180
Step reduced to 0.005
New scale = 1.0512500000000007
==============================
Iteration 3
Current scale = 1.0512500000000007
Pressure = -11369.930450
New scale = 1.0462500000000008
==============================
Iteration 4
Current scale = 1.0462500000000008
Pressure = 18226.286159
Step reduced to 0.0025
New scale = 1.0487500000000007
==============================
Iteration 5
Current scale = 1.0487500000000007
Pressure = 1215.280767
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0487500000000007
==============================
Iteration 1
Current scale = 1.0487500000000007
Pressure = -2854.798710
Converged!
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -3132.598420
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0562500000000004
==============================
Iteration 1
Current scale = 1.0562500000000004
Pressure = -6083.698950
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = 1998.808170
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 5866.324100
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -23121.535244
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = -7023.262474
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = 13687.095360
Step reduced to 0.0025
New scale = 1.0537500000000006
==============================
Iteration 5
Current scale = 1.0537500000000006
Pressure = -5352.430940
Step reduced to 0.00125
New scale = 1.0525000000000007
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 8
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 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3234.72 K
Uncertainty = 405.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3237.1158325009187 406.39298712905531
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
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: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = 15430.115030
New scale = 1.0512500000000002
==============================
Iteration 2
Current scale = 1.0512500000000002
Pressure = -21530.163450
Step reduced to 0.005
New scale = 1.0462500000000003
==============================
Iteration 3
Current scale = 1.0462500000000003
Pressure = -2828.554970
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 1
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 8
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 | 1 | 0 | 1
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3393.31 K
Uncertainty = 270.49 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3394.7842414305387 270.03684807065957
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 1 3 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -8342.106920
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 6748.841480
Step reduced to 0.0025
New scale = 1.0437500000000004
==============================
Iteration 3
Current scale = 1.0437500000000004
Pressure = 7987.166400
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = -2794.113387
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = -8306.283460
Step reduced to 0.005
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = 2479.766712
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0412500000000005
==============================
Iteration 1
Current scale = 1.0412500000000005
Pressure = 12445.445450
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -22526.212020
Step reduced to 0.005
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = -4338.219950
Converged!
Now running full trajectory...
Completed!
==============================
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 18 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 9
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3330.68 K
Uncertainty = 250.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3331.6050704741192 249.66769882538722
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 3 1 4
3600 1 3 4
4000 0 4 4
4400 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 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -4638.273143
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -4829.208640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0412500000000002
==============================
Iteration 1
Current scale = 1.0412500000000002
Pressure = -6405.507495
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 2
Current scale = 1.0362500000000003
Pressure = 14389.938370
Step reduced to 0.0025
New scale = 1.0387500000000003
==============================
Iteration 3
Current scale = 1.0387500000000003
Pressure = 6217.945840
New scale = 1.0412500000000002
==============================
Iteration 4
Current scale = 1.0412500000000002
Pressure = -7557.678727
Step reduced to 0.00125
New scale = 1.0400000000000003
==============================
Iteration 5
Current scale = 1.0400000000000003
Pressure = -5565.753938
New scale = 1.0387500000000003
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
3200, 3200, 4
Adaptive temp step = 100
3200
3600, 3600, 4
Adaptive temp step = 100
3600
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 21 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 9
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3385.85 K
Uncertainty = 157.09 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3386.3342580028288 156.96335426458012
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 4
4000 0 4 4
4400 0 1 1
current fit
1 3386.3342580028288 156.96335426458012
possibilities:
current fit
1 3386.3832265831215 158.02796377031024
possibilities:
500.00000000000000 2 0 2
1 3385.7642380373572 157.84997840003069
1000.0000000000000 2 0 2
1 3385.5584677635907 157.68658782302134
1000.0000000000000 2 0 2
1 3385.8340471003135 156.49108318245158
1500.0000000000000 2 0 2
1 3386.7730553008228 158.10870161395189
1500.0000000000000 2 0 2
1 3386.0462662775058 157.27928519593843
2000.0000000000000 2 0 2
1 3386.6028306484486 156.69660288802490
2000.0000000000000 2 0 2
1 3386.7487358636831 155.91909399522527
2800.0000000000000 8 0 8
1 3401.1277963625448 136.98872900239195
2800.0000000000000 7 1 8
1 3346.5595415521921 228.00502157348615
3200.0000000000000 6 2 8
1 3395.8219173670236 139.41158610891068
3200.0000000000000 5 3 8
1 3325.6821528228088 152.80563884787387
3600.0000000000000 2 6 8
1 3377.4772676980851 138.03137214845160
3600.0000000000000 3 5 8
1 3450.1063866243603 162.97488513513608
4000.0000000000000 0 8 8
1 3362.7841019527677 130.72268298408306
4000.0000000000000 1 7 8
1 3420.7181595839443 183.90353213553345
4400.0000000000000 0 2 2
1 3380.7875805428134 149.11092076377406
750.00000000000000 4 0 4
1 3385.9546335400655 157.78957807370418
1250.0000000000000 4 0 4
1 3385.9431604728561 157.43678693967300
1750.0000000000000 4 0 4
1 3386.9367248864519 155.71327546664554
2400.0000000000000 4 0 4
1 3390.0080490418813 148.23634839938302
3000.0000000000000 3 1 4
1 3357.2813024601155 169.20420156122617
3400.0000000000000 2 2 4
1 3390.4557059395765 136.18417561433597
3800.0000000000000 0 4 4
1 3348.9355234613140 125.14288555884038
4200.0000000000000 0 4 4
1 3370.1857894288028 134.87295790382043
=== 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 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 3800.0000000000000 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
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
3800, 3800, 4
Adaptive temp step = 100
3800
Start running job (temp, id) 3800 1000 ...
Using closest available scale or default: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 4234.399350
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1100 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -1876.409710
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1200 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = 236.945190
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3800 1300 ...
Using scale from current temperature folder: 1.0525000000000007
==============================
Iteration 1
Current scale = 1.0525000000000007
Pressure = -7424.245036
Step reduced to 0.005
New scale = 1.0475000000000008
==============================
Iteration 2
Current scale = 1.0475000000000008
Pressure = 24134.146560
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 3
Current scale = 1.0500000000000007
Pressure = 8187.732560
New scale = 1.0525000000000007
==============================
Iteration 4
Current scale = 1.0525000000000007
Pressure = -1388.172380
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3349.50 K
Uncertainty = 125.57 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3349.1385992918817 124.89516907877682
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 4 0 4
3200 3 1 4
3600 1 3 4
3800 0 4 4
4000 0 4 4
4400 0 1 1
current fit
1 3349.1385992918817 124.89516907877682
possibilities:
current fit
1 3349.6076782022328 124.84307413184567
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 -10.754864 0.128903 999.125757 12.096013 -1254.239556 0.00000041 up 2.910e-09 P1 (1)
1500/1 -10.689838 0.196235 1521.018705 12.230933 -1337.473814 -0.00000023 down 7.220e-08 P1 (1)
2000/1 -10.576158 0.258911 2006.823595 12.276063 28242.332900 -0.00001268 down 4.480e-08 P1 (1)
2800/1 -10.379232 0.366024 2837.056595 12.935790 -19505.127329 -0.00005351 down 3.140e-07 P1 (1)
2800/2 -10.427490 0.365102 2829.912535 12.789214 -7391.873037 -0.00005155 down 6.570e-07 P1 (1)
2800/3 -10.386844 0.364243 2823.255690 12.800798 6447.518045 -0.00004314 down 1.580e-07 P1 (1)
2800/4 -10.353698 0.371849 2882.209870 12.998742 -19045.357480 -0.00004453 down 5.380e-07 P1 (1)
3200/1 -10.292127 0.418782 3245.989980 13.199221 -28275.081600 -0.00004908 down 2.440e-07 P1 (1)
3200/2 -10.292486 0.420155 3256.631405 13.175130 -24061.409105 -0.00005393 down 2.490e-07 P1 (1)
3200/3 -10.261479 0.424350 3289.144890 13.300290 -32093.889000 -0.00004336 down 8.970e-07 P1 (1)
3200/4 -10.181930 0.423492 3282.497260 13.412354 -22254.174350 -0.00003444 down 3.690e-06 P1 (1)
3600/1 -10.064921 0.475116 3682.635390 13.771978 -35050.812000 -0.00002894 down 1.530e-06 P1 (1)
3600/2 -10.003290 0.469721 3640.812090 13.814439 -18941.669250 -0.00001891 down 5.220e-06 P1 (1)
3600/3 -9.915945 0.464057 3596.916410 13.847322 -5787.826393 -0.00000482 down 8.400e-06 P1 (1)
3600/4 -9.972611 0.464823 3602.852665 13.865661 -14883.273240 -0.00001860 down 9.840e-06 P1 (1)
3800/1 -9.906115 0.498436 3863.385260 13.937364 -4555.215452 -0.00001064 down 1.550e-05 P1 (1)
3800/2 -9.892274 0.488998 3790.228165 13.983496 -9449.380235 -0.00000904 down 1.520e-05 P1 (1)
3800/3 -9.836680 0.492123 3814.451480 14.099151 -7309.198310 -0.00000318 down 1.370e-05 P1 (1)
3800/4 -9.883241 0.491958 3813.171435 14.130316 -19911.133295 -0.00001615 down 5.780e-06 P1 (1)
4000/1 -9.755936 0.516711 4005.034805 14.334351 -7242.669070 -0.00000501 down 3.040e-05 P1 (1)
4000/2 -9.717223 0.517099 4008.043345 14.358241 -2171.403052 0.00000367 up 2.700e-05 P1 (1)
4000/3 -9.722621 0.507417 3932.994340 14.410628 -5466.170835 0.00000763 up 2.370e-05 P1 (1)
4000/4 -9.714945 0.511962 3968.227115 14.401486 130.579293 0.00000824 up 3.010e-05 P1 (1)
4400/1 -9.473145 0.556491 4313.370745 14.808942 19174.442615 0.00003225 up 6.390e-05 P1 (1)
500/1 -10.820965 0.064179 497.451371 11.955967 786.830464 0.00000004 up 2.990e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/summary.out
Collected 25 folders
Wrote phase_pred.csv
Label counts:
solid = 12
liquid = 13
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 | 3 | 1 | 4
3600 | 1 | 3 | 4
3800 | 0 | 4 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3349.39 K
Uncertainty = 124.51 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f50f0ddd-fd91-49f1-8184-3f1119265753/HfTaC2/Dir_lammps/cost_table.out
Collected 97 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 25
Total log files (incl. subruns) = 97
Total wall time = 5:12:57
Total seconds = 18777
Total GPU hours = 5.22
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 3349.393091289563
STD_LMP = 124.5089824008128
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 = 3349.393091289563
STD_LMP = 124.5089824008128
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 ===
Hf1 Ta1 C2 1.0 5.3394988300000001 -1.6035051300000001 -0.0007524900000000 5.3394988300000001 1.6035051300000001 -0.0007524900000000 4.8583344600000000 -0.0000000000000000 2.7346032500000002 Hf Ta C 1 1 2 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 Hf 0.5000000000000000 0.5000000000000000 0.5000000000000000 Ta 0.2469936800000000 0.2469936800000000 0.2469936800000000 C 0.7530063200000000 0.7530063200000000 0.7530063200000000 C
No output files have been received yet.