=======================================================================================================
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:
-2.8738322500000000 -4.9776141100000002 9.2610945400000002
3.7439999999833162E-005 -9.9552498800000002 -4.6305472700000001
11.495403880000000 -4.3319999999999999E-005 4.6305472700000001
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.900 10.979 12.393 99.066 85.819 86.805
In UNIT-cell, number of atoms: 6 2 total: 8
Inverse Matrix is:
-3.1633333616747777E-002 1.5816288268138249E-002 7.9082955501633800E-002
-3.6527214522150631E-002 -8.2185905515410884E-002 -9.1314764711096282E-003
7.8529889111004308E-002 -3.9264944555502154E-002 1.9632472277751077E-002
In SUPER-cell, number of atoms: 66 22 total: 88
POSCAR_STRCT atoms = 88
Accepted radius = 11 with 88 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps
['Ti', 'Al']
elements: ['Ti', 'Al']
counts: [66, 22]
solid atom IDs: 1:88
liquid atom IDs: 89:176
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 = 3598.344160
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 = 25292.845500
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -3683.367461
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.01
==============================
Iteration 1
Current scale = 1.01
Pressure = 28601.749000
New scale = 1.02
==============================
Iteration 2
Current scale = 1.02
Pressure = 2640.833929
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 23150.480600
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = -1327.604449
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 1
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1514.74 K
Uncertainty = 7246.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1514.7393730000001 7258.3316698624567
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1750.0000000000000 K
1750, 1750, 1
Adaptive temp step = 100
1750
Start running job (temp, id) 1750 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -14387.965160
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = -3744.398460
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/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
1750 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1771.86 K
Uncertainty = 6966.53 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1771.8571099999999 6961.8781451789873
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 1875.0000000000000 K
1875, 1875, 1
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -8309.907530
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 1567.033355
Converged!
Now running full trajectory...
Completed!
==============================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 1977.5749712821653
STD_LMP = 39.134579933991716
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -6.81187443
PBE_energy_eV_per_atom = -6.79373197
N_solid_PBE = 5
SEM_lammps_solid_PBE = 2.77934327e-03 eV/atom
SEM_PBE_solid = 3.99797711e-03 eV/atom
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -6.66425095
PBE_energy_eV_per_atom = -6.65128585
N_liquid_PBE = 3
SEM_lammps_liquid_PBE = 5.42172670e-02 eV/atom
SEM_PBE_liquid = 5.50963117e-02 eV/atom
DH_LMP_raw_PBE = 0.14762348 eV/atom
DH_LMP_PBE = 0.13289621 eV/atom
DH_PBE = 0.12771885 eV/atom
STD_DH_LMP_PBE = 5.42884591e-02 eV/atom
STD_DH_PBE = 5.52411748e-02 eV/atom
COV_DH_PBE_LMP = 2.99531319e-03 (eV/atom)^2
Cp_solid_PBE = 1.47272727e-04 eV/atom/K
Cp_liquid_PBE = 1.47272727e-04 eV/atom/K
Cp_avg_PBE = 1.47272727e-04 eV/atom/K
DeltaT_PBE = 100.00 K
DH_raw_PBE = 0.14244612 eV/atom
MT_PBE = 1900.53271867 K
STD_PBE = 71.06137103 K
=== R2SCAN correction ===
N rows with R2SCAN energy = 8
MT_LMP = 1977.5749712821653
STD_LMP = 39.134579933991716
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.81187443
R2SCAN_energy_eV_per_atom = -11.37437904
N_solid_R2SCAN = 5
SEM_lammps_solid_R2SCAN = 2.77934327e-03 eV/atom
SEM_R2SCAN_solid = 3.79667592e-03 eV/atom
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = -6.66425095
R2SCAN_energy_eV_per_atom = -11.21746599
N_liquid_R2SCAN = 3
SEM_lammps_liquid_R2SCAN = 5.42172670e-02 eV/atom
SEM_R2SCAN_liquid = 6.00035642e-02 eV/atom
DH_LMP_raw_R2SCAN = 0.14762348 eV/atom
DH_LMP_R2SCAN = 0.13289621 eV/atom
DH_R2SCAN = 0.14218577 eV/atom
STD_DH_LMP_R2SCAN = 5.42884591e-02 eV/atom
STD_DH_R2SCAN = 6.01235600e-02 eV/atom
COV_DH_R2SCAN_LMP = 3.26181684e-03 (eV/atom)^2
Cp_solid_R2SCAN = 1.47272727e-04 eV/atom/K
Cp_liquid_R2SCAN = 1.47272727e-04 eV/atom/K
Cp_avg_R2SCAN = 1.47272727e-04 eV/atom/K
DeltaT_R2SCAN = 100.00 K
DH_raw_R2SCAN = 0.15691305 eV/atom
MT_R2SCAN = 2115.80920867 K
STD_R2SCAN = 60.96408167 K
=== DFT corrections end ===
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/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
1750 | 1 | 0 | 1
1875 | 1 | 0 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1919.14 K
Uncertainty = 6695.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1919.1443015000000 6701.2337558422259
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 1 0 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
Start running job (temp, id) 1875 1100 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 1891.758413
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1200 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 4011.468103
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1875 1300 ...
Using scale from current temperature folder: 1.0250000000000001
==============================
Iteration 1
Current scale = 1.0250000000000001
Pressure = 3254.683464
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -38.154214
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -781.263284
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -6695.513720
Step reduced to 0.005
New scale = 1.0250000000000001
==============================
Iteration 2
Current scale = 1.0250000000000001
Pressure = 6812.188730
Step reduced to 0.0025
New scale = 1.0275
==============================
Iteration 3
Current scale = 1.0275
Pressure = -1810.975440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1996.33 K
Uncertainty = 5752.58 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1996.3313258439998 5770.7339512151639
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 1 3 4
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 1 MD duplicate(s) at 2200.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 1
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1000 ...
Using closest available scale or default: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 3881.474064
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1993.63 K
Uncertainty = 4962.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1993.6251389817699 4955.4759303806804
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 1 3 4
2200 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 1875.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2200.0000000000000 K
1875, 1875, 4
Adaptive temp step = 100
1875
2000, 2000, 4
Adaptive temp step = 100
2000
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Start running job (temp, id) 2200 1100 ...
Using scale from current temperature folder: 1.0275
==============================
Iteration 1
Current scale = 1.0275
Pressure = 11009.747320
New scale = 1.0375
==============================
Iteration 2
Current scale = 1.0375
Pressure = -12091.062650
Step reduced to 0.005
New scale = 1.0325000000000002
==============================
Iteration 3
Current scale = 1.0325000000000002
Pressure = 317.121927
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1200 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -2029.127981
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2200 1300 ...
Using scale from current temperature folder: 1.0325000000000002
==============================
Iteration 1
Current scale = 1.0325000000000002
Pressure = -2869.797370
Converged!
Now running full trajectory...
Completed!
==============================
2000, 2000, 4
Adaptive temp step = 100
2000
2200, 2200, 4
Adaptive temp step = 100
2200
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1977.77 K
Uncertainty = 38.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 1977.7527374641513 39.112052436746289
500 1 0 1
1000 1 0 1
1500 1 0 1
1750 1 0 1
1875 4 0 4
2000 1 3 4
2200 0 4 4
current fit
1 1977.7527374641513 39.112052436746289
possibilities:
current fit
0 1977.7527374641513 39.112052436746289
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 -6.976788 0.127245 990.031535 17.273491 -2950.212375 0.00000116 up 6.340e-08 P1 (1)
1500/1 -6.877507 0.189530 1474.646720 17.410486 9677.242835 -0.00000107 down 1.350e-07 P1 (1)
1750/1 -6.841333 0.223403 1738.195450 17.537591 10717.684850 -0.00000308 down 1.270e-07 P1 (1)
1875/1 -6.813453 0.240915 1874.450750 17.672486 9261.829240 -0.00000359 down 2.480e-07 P1 (1)
1875/2 -6.811734 0.241310 1877.525630 17.680947 8889.136240 -0.00000214 down 1.930e-07 P1 (1)
1875/3 -6.798363 0.240059 1867.791785 17.744330 7099.454860 -0.00000244 down 4.760e-08 P1 (1)
1875/4 -6.809066 0.243226 1892.429160 17.747364 6166.081411 -0.00000758 down 1.080e-07 P1 (1)
2000/1 -6.602727 0.256918 1998.959475 18.539875 1221.509402 0.00000562 up 7.210e-05 P1 (1)
2000/2 -6.782742 0.258430 2010.722225 17.974002 -1492.394452 -0.00001717 down 1.100e-08 P1 (1)
2000/3 -6.759187 0.259089 2015.855290 18.071487 -1866.593770 -0.00001393 down 3.220e-06 P1 (1)
2000/4 -6.600416 0.260103 2023.745670 18.673996 -3439.650171 0.00000109 up 4.680e-05 P1 (1)
2200/1 -6.548230 0.277989 2162.902075 18.959201 -4894.055880 0.00000648 up 6.910e-05 P1 (1)
2200/2 -6.555907 0.281457 2189.891265 18.836632 -1155.333222 0.00000475 up 7.620e-05 P1 (1)
2200/3 -6.552169 0.282757 2200.000435 18.896297 -3078.974167 0.00000227 up 8.680e-05 P1 (1)
2200/4 -6.549028 0.282681 2199.414825 18.893282 -2488.930271 0.00000216 p 7.660e-05 P1 (1)
500/1 -7.059281 0.064193 499.454820 16.944084 -1093.947291 -0.00000014 down 2.300e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/summary.out
Collected 16 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
1750 | 1 | 0 | 1
1875 | 4 | 0 | 4
2000 | 1 | 3 | 4
2200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 1977.57 K
Uncertainty = 39.13 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/f4229878-041f-4150-a284-626c319f3efa/Ti6Al2/Dir_lammps/cost_table.out
Collected 41 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 41
Total wall time = 1:32:17
Total seconds = 5537
Total GPU hours = 1.54
====================================
Ti6 Al2 1.0 5.7477019399999998 -0.0000216600000000 0.0000000000000000 -2.8738696899999998 4.9776357700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 4.6305472700000001 Ti Al 6 2 direct 0.8299056700000000 0.6597932600000000 0.2500000000000000 Ti 0.1701080900000000 0.8298959800000000 0.7500000000000000 Ti 0.6597917800000000 0.8299052800000000 0.7500000000000000 Ti 0.3402056500000000 0.1700936300000000 0.2500000000000000 Ti 0.8298946800000000 0.1701053100000000 0.2500000000000000 Ti 0.1700967200000000 0.3402072900000000 0.7500000000000000 Ti 0.3333346000000000 0.6666587000000000 0.2500000000000000 Al 0.6666628200000000 0.3333395400000000 0.7500000000000000 Al
No output files have been received yet.