=======================================================================================================
Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI)
Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020)
=======================================================================================================
Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
5.4719106000000002 7.7384478599999991 6.3184161599999999
2.7359553000000001 -7.7384478599999991 7.8980202000000004
10.031836100000000 -2.5794826199999998 -4.7388121200000004
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.391 11.391 11.391 85.588 87.796 87.796
In UNIT-cell, number of atoms: 1 1 total: 2
Inverse Matrix is:
3.8765474735865051E-002 1.3844812405666091E-002 7.4761986990596871E-002
6.2654487517408292E-002 -6.0696534782489278E-002 -1.7621574614271086E-002
4.7959851861087761E-002 6.2347807419414099E-002 -4.3163866674978991E-002
In SUPER-cell, number of atoms: 66 66 total: 132
POSCAR_STRCT atoms = 132
Accepted radius = 11 with 132 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps
['Ta', 'C']
elements: ['Ta', 'C']
counts: [66, 66]
solid atom IDs: 1:132
liquid atom IDs: 133:264
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 = -14704.515000
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 22445.374400
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 3506.235461
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9974999999999999
==============================
Iteration 1
Current scale = 0.9974999999999999
Pressure = 30897.099300
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -44421.589900
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -7316.595045
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 30897.006200
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 11114.684950
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 26940.199700
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -49789.707700
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -11870.390201
New scale = 1.0025000000000002
==============================
Iteration 4
Current scale = 1.0025000000000002
Pressure = 27734.276200
Step reduced to 0.0025
New scale = 1.0050000000000001
==============================
Iteration 5
Current scale = 1.0050000000000001
Pressure = 8792.655020
New scale = 1.0075
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 88003.980900
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 24498.573260
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -28002.494220
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 4
Current scale = 1.0225000000000002
Pressure = -5768.476760
New scale = 1.0175000000000003
==============================
Iteration 5
Current scale = 1.0175000000000003
Pressure = 19831.468180
Step reduced to 0.0025
New scale = 1.0200000000000002
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/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 = 6619.21 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6605.7460238224148
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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 97048.400900
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = 32207.122500
New scale = 1.0400000000000003
==============================
Iteration 3
Current scale = 1.0400000000000003
Pressure = -19238.774120
Step reduced to 0.005
New scale = 1.0350000000000004
==============================
Iteration 4
Current scale = 1.0350000000000004
Pressure = 5016.899950
Step reduced to 0.0025
New scale = 1.0375000000000003
==============================
Iteration 5
Current scale = 1.0375000000000003
Pressure = -8422.296300
Step reduced to 0.00125
New scale = 1.0362500000000003
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/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 = 9744.39 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9716.7468136992575
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: 1.0362500000000003
==============================
Iteration 1
Current scale = 1.0362500000000003
Pressure = 47337.975100
New scale = 1.0462500000000003
==============================
Iteration 2
Current scale = 1.0462500000000003
Pressure = 1861.294030
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/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 = 12767.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12767.975825128673
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 = 35377.866000
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = 380.150990
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/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 = 17714.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17692.519684007224
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 = -14810.349151
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 2
Current scale = 1.0512500000000005
Pressure = -5317.749350
New scale = 1.0462500000000006
==============================
Iteration 3
Current scale = 1.0462500000000006
Pressure = 29515.841290
Step reduced to 0.0025
New scale = 1.0487500000000005
==============================
Iteration 4
Current scale = 1.0487500000000005
Pressure = 5966.974380
New scale = 1.0512500000000005
==============================
Iteration 5
Current scale = 1.0512500000000005
Pressure = -4338.833620
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/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 = 17731.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17763.618147891331
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 = -888.571700
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0462500000000003
==============================
Iteration 1
Current scale = 1.0462500000000003
Pressure = 8882.066490
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -33170.260559
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -7233.858107
New scale = 1.0462500000000006
==============================
Iteration 4
Current scale = 1.0462500000000006
Pressure = 10856.344550
Step reduced to 0.0025
New scale = 1.0487500000000005
==============================
Iteration 5
Current scale = 1.0487500000000005
Pressure = -5598.201510
Step reduced to 0.00125
New scale = 1.0475000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0475000000000005
==============================
Iteration 1
Current scale = 1.0475000000000005
Pressure = 12117.895700
New scale = 1.0575000000000006
==============================
Iteration 2
Current scale = 1.0575000000000006
Pressure = -30630.742490
Step reduced to 0.005
New scale = 1.0525000000000007
==============================
Iteration 3
Current scale = 1.0525000000000007
Pressure = -14351.171750
New scale = 1.0475000000000008
==============================
Iteration 4
Current scale = 1.0475000000000008
Pressure = 8630.606950
Step reduced to 0.0025
New scale = 1.0500000000000007
==============================
Iteration 5
Current scale = 1.0500000000000007
Pressure = 792.363250
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: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 1135.701760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 9392.209990
New scale = 1.0612500000000005
==============================
Iteration 2
Current scale = 1.0612500000000005
Pressure = -24734.775160
Step reduced to 0.005
New scale = 1.0562500000000006
==============================
Iteration 3
Current scale = 1.0562500000000006
Pressure = -12019.885476
New scale = 1.0512500000000007
==============================
Iteration 4
Current scale = 1.0512500000000007
Pressure = -897.378680
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0512500000000007
==============================
Iteration 1
Current scale = 1.0512500000000007
Pressure = 7185.888660
New scale = 1.0612500000000007
==============================
Iteration 2
Current scale = 1.0612500000000007
Pressure = -26957.112520
Step reduced to 0.005
New scale = 1.0562500000000008
==============================
Iteration 3
Current scale = 1.0562500000000008
Pressure = -4674.709330
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.90 K
Uncertainty = 105.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3798.0745910145183 105.87472185225512
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 4 0 4
4000 0 4 4
4400 0 1 1
current fit
1 3798.0745910145183 105.87472185225512
possibilities:
current fit
0 3798.0745910145183 105.87472185225512
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 -10.972666 0.128198 995.550355 11.527859 309.504372 0.00000026 up 4.450e-09 P1 (1)
1500/1 -10.904730 0.192138 1492.096580 11.698920 -8269.494815 0.00000144 up 3.260e-08 P-1 (2)
2000/1 -10.795940 0.256295 1990.320060 11.801609 19698.914950 -0.00000497 down 1.630e-08 P1 (1)
2800/1 -10.717687 0.370201 2874.892330 11.985925 18796.292720 -0.00004245 down 2.330e-07 P1 (1)
3600/1 -10.426776 0.472445 3668.889460 12.809631 -29919.522200 -0.00003689 down 5.880e-07 P1 (1)
3600/2 -10.346237 0.468639 3639.337990 13.038157 -34074.406200 -0.00003091 down 2.460e-06 P1 (1)
3600/3 -10.387587 0.473554 3677.502230 12.970163 -40303.187050 -0.00003820 down 1.390e-06 P1 (1)
3600/4 -10.461757 0.477551 3708.539520 12.807715 -39638.324450 -0.00004962 down 5.980e-08 P1 (1)
4000/1 -9.878001 0.508325 3947.529055 13.846295 5688.883882 0.00002132 up 2.550e-05 P1 (1)
4000/2 -9.944576 0.510914 3967.633360 13.714440 8532.922375 0.00001683 up 2.900e-05 P1 (1)
4000/3 -10.063023 0.514689 3996.948380 13.596747 -14748.469184 -0.00000036 down 1.740e-05 P1 (1)
4000/4 -9.929106 0.513748 3989.637480 13.578596 24488.363874 0.00002227 up 4.080e-05 P1 (1)
4400/1 -9.661479 0.563746 4377.913820 14.443541 10550.781113 0.00002089 up 1.600e-04 P1 (1)
500/1 -11.036603 0.064556 501.328509 11.377841 2129.783437 -0.00000013 down 2.990e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 5
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 | 4 | 0 | 4
4000 | 0 | 4 | 4
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 3797.39 K
Uncertainty = 105.91 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/7aefdfdb-505f-4f68-a548-21a0c4d688af/TaC/Dir_lammps/cost_table.out
Collected 65 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 14
Total log files (incl. subruns) = 65
Total wall time = 28:12:42
Total seconds = 101562
Total GPU hours = 28.21
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 3797.3870585863124
STD_LMP = 105.90753002960612
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.46790729
PBE_energy_eV_per_atom = -10.48427202
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.94763816
PBE_energy_eV_per_atom = -9.99672605
DH_LMP_raw_PBE = 0.52026913 eV/atom
DH_LMP_PBE = 0.41357091 eV/atom
DH_PBE = 0.38084775 eV/atom
Cp_solid_PBE = 1.77830371e-04 eV/atom/K
Cp_liquid_PBE = 7.68329309e-04 eV/atom/K
Cp_avg_PBE = 2.66745557e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.48754597 eV/atom
MT_PBE = 3496.92470304 K
Ta1 C1 1.0 2.7359553000000001 -0.0000000000000000 1.5796040400000000 0.9119851000000000 2.5794826199999998 1.5796040400000000 0.0000000000000000 0.0000000000000000 3.1592080800000000 Ta C 1 1 direct -0.0000000000000000 0.0000000000000000 0.0000000000000000 Ta 0.5000000000000000 0.5000000000000000 0.5000000000000000 C
No output files have been received yet.