=======================================================================================================
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:
-3.2000000000000001E-007 -1.1999999999999999E-007 -10.606063000000001
-1.1310000000000000E-005 10.224399160000001 -8.8000000000000004E-007
10.224412870000000 -1.1300000000000000E-005 2.9999999999999999E-007
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.606 10.224 10.224 90.000 90.000 90.000
In UNIT-cell, number of atoms: 30 total: 30
Inverse Matrix is:
2.7664782869147422E-009 1.0809416954153429E-007 9.7805127073396766E-002
-8.1150371045105617E-009 9.7805258221278349E-002 1.0818982781217111E-007
-9.4285693004086429E-002 -1.1065996474552014E-009 -2.9509209634400913E-009
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps
['Ta']
elements: ['Ta']
counts: [60]
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 = -10415.040900
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 13475.546260
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 1320.190374
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 = 18561.788200
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -31631.717300
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -7416.529850
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 18561.788200
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 5362.926650
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 = 25770.750300
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -20409.566730
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 1695.000950
Converged!
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 = 25050.087100
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -19523.181400
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 2160.879002
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 = 6633.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.2170451383499
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: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 37983.951400
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -1458.649122
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 = 10853.98 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10801.223651218554
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: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 15074.117750
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -23231.525600
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = -3988.330170
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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 = 10437.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10431.359684758354
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -2190.757620
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 2021.331009
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 4581.596391
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: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -1484.671797
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0225000000000002
==============================
Iteration 1
Current scale = 1.0225000000000002
Pressure = -7558.473702
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 12084.751980
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 3
Current scale = 1.0200000000000002
Pressure = 1536.815080
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 6734.415970
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -28874.837200
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -11839.023510
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 6734.415970
Step reduced to 0.0025
New scale = 1.0225000000000004
==============================
Iteration 5
Current scale = 1.0225000000000004
Pressure = -1088.303283
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2779.36 K
Uncertainty = 9194.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2779.3590520720004 9253.6663049954223
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
=== 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
next job: 1 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 1
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1000 ...
Using closest available scale or default: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = -2349.156310
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2785.08 K
Uncertainty = 8983.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2785.0791247617026 8984.2103161648120
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 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
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 3028.143390
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1200 ...
Using scale from current temperature folder: 1.0225000000000004
==============================
Iteration 1
Current scale = 1.0225000000000004
Pressure = 10310.208340
New scale = 1.0325000000000004
==============================
Iteration 2
Current scale = 1.0325000000000004
Pressure = -28101.395800
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = -10657.749540
New scale = 1.0225000000000006
==============================
Iteration 4
Current scale = 1.0225000000000006
Pressure = 10310.208330
Step reduced to 0.0025
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = -1276.969640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -951.832510
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.29 K
Uncertainty = 110.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2719.5568146734222 109.70863560499167
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 1 3 4
3200 0 4 4
current fit
1 2719.5568146734222 109.70863560499167
possibilities:
current fit
0 2719.5568146734222 109.70863560499167
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 -11.688142 0.126384 985.961728 19.116773 734.207019 0.00000101 up 1.280e-08
1500/1 -11.616988 0.191271 1492.174085 19.382706 -5824.644522 0.00000053 up 4.580e-08
2000/1 -11.546196 0.254886 1988.457940 19.389562 13765.773900 -0.00000358 down 1.290e-08
2400/1 -11.478489 0.308139 2403.899020 19.627598 7835.764095 -0.00001970 down 2.320e-07
2400/2 -11.423028 0.311645 2431.253150 19.713494 3837.113333 -0.00001391 down 1.050e-06
2400/3 -11.474001 0.311889 2433.158120 19.715410 186.120048 -0.00002965 down 1.390e-08
2400/4 -11.474584 0.309282 2412.816435 19.655097 6364.547142 -0.00003324 down 1.230e-07
2800/1 -11.185082 0.357491 2788.912490 20.331586 2788.421848 0.00000164 up 2.630e-05
2800/2 -11.404310 0.348872 2721.673735 19.710517 18081.755370 -0.00000544 down 3.080e-07
2800/3 -11.186711 0.362567 2828.512055 20.409095 -1722.809765 0.00000443 up 1.830e-05
2800/4 -11.224422 0.356825 2783.718325 20.065468 16973.940100 0.00000607 up 8.850e-06
3200/1 -11.086940 0.409213 3192.413245 20.845460 -11065.604365 -0.00000001 down 1.280e-05
3200/2 -11.098078 0.410758 3204.462560 20.708006 -971.532183 0.00001422 up 2.670e-05
3200/3 -11.085548 0.405030 3159.779675 20.787980 -7825.156922 0.00000180 up 4.620e-05
3200/4 -11.076082 0.407976 3182.764455 20.739182 -561.924517 0.00000785 up 3.800e-05
500/1 -11.752610 0.063587 496.062484 18.909404 642.962849 0.00000008 up 1.100e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/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
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 1 | 3 | 4
3200 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2719.89 K
Uncertainty = 110.04 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/9c1f5f87-9677-4b44-af28-fc3e9bbef27c/Ta30/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 16
Total log files (incl. subruns) = 55
Total wall time = 17:45:56
Total seconds = 63956
Total GPU hours = 17.77
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2719.892467132085
STD_LMP = 110.03774746638291
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.45460083
PBE_energy_eV_per_atom = -11.48986549
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.19157167
PBE_energy_eV_per_atom = -11.24325136
DH_LMP_raw_PBE = 0.26302917 eV/atom
DH_LMP_PBE = 0.19008158 eV/atom
DH_PBE = 0.17366655 eV/atom
Cp_solid_PBE = 1.51974130e-04 eV/atom/K
Cp_liquid_PBE = 3.23433333e-04 eV/atom/K
Cp_avg_PBE = 2.27961195e-04 eV/atom/K
DeltaT_PBE = 320.00 K
DH_raw_PBE = 0.24661413 eV/atom
MT_PBE = 2485.00847655 K
Ta30 1.0 10.2244128700000001 -0.0000113000000000 0.0000003000000000 -0.0000113100000000 10.2243991600000008 -0.0000008800000000 0.0000001600000000 0.0000000600000000 5.3030315000000003 Ta 30 direct 0.9654549900000000 0.3718037300000000 0.0000001100000000 Ta 0.2606604800000000 0.9324534100000000 0.5000000500000000 Ta 0.3187728700000000 0.6812151900000000 0.7493286100000000 Ta 0.1281930300000000 0.4654865400000000 0.4999999100000000 Ta 0.8717948800000000 0.5345101600000000 0.4999998300000000 Ta 0.8949662400000000 0.1050675500000000 -0.0000001400000000 Ta 0.8188031800000000 0.8187697300000000 0.7506683199999999 Ta 0.1811984400000000 0.1812115500000000 0.2493289200000000 Ta 0.7393386400000000 0.0675556800000000 0.5000000900000000 Ta 0.9324613400000000 0.2606814800000000 0.4999999600000000 Ta 0.3949612700000000 0.3949743700000000 0.5000000300000000 Ta 0.5000057400000000 0.5000012700000001 0.0000000200000000 Ta 0.5345052200000000 0.8717936800000000 0.5000000500000000 Ta 0.5675154600000000 0.7606520800000000 -0.0000000700000000 Ta 0.0345326300000000 0.6281992600000000 0.0000000400000000 Ta 0.6050484200000000 0.6050225500000000 0.5000000400000000 Ta 0.3187729100000000 0.6812152100000000 0.2506714600000000 Ta 0.6812317400000000 0.3188055900000000 0.2506754800000000 Ta 0.0000082400000000 0.0000017900000000 0.4999999800000000 Ta 0.8188031000000000 0.8187693000000000 0.2493319700000000 Ta 0.6812317200000000 0.3188056500000000 0.7493244700000000 Ta 0.4324811600000000 0.2393419500000000 -0.0000001200000000 Ta 0.1811984400000000 0.1812115000000000 0.7506710900000000 Ta 0.7606717800000000 0.5675049900000000 -0.0000001900000000 Ta 0.3717931400000000 0.9654606800000000 0.0000000900000000 Ta 0.0675440300000000 0.7393205800000000 0.5000000200000000 Ta 0.6281935700000000 0.0345349300000000 -0.0000000600000000 Ta 0.4654792700000000 0.1281987700000000 0.5000000300000000 Ta 0.2393249700000000 0.4324875300000000 0.0000000600000000 Ta 0.1050531000000000 0.8949433100000000 -0.0000000600000000 Ta
No output files have been received yet.