Melting Temperature Fit
Download MPFit Figure
=======================================================================================================
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:
-3.8904947399999998 5.9244487000000001 7.8936509699999995
8.9970826000000006 -2.8370320000000001E-002 5.6210751099999996
4.7263834299999994 8.9292285299999996 -5.6814396499999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.609 10.609 11.591 85.179 94.821 85.311
In UNIT-cell, number of atoms: 2 1 total: 3
Inverse Matrix is:
-3.8780822511927146E-002 8.0725964610187745E-002 2.5987151542196808E-002
6.0215836754262612E-002 -1.1785869010621038E-002 7.2001740484794977E-002
6.2376431400066143E-002 4.8632593269538199E-002 -4.1231585063404630E-002
In SUPER-cell, number of atoms: 64 32 total: 96
POSCAR_STRCT atoms = 96
Accepted radius = 11 with 96 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps
['Si', 'W']
elements: ['Si', 'W']
counts: [64, 32]
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 = -9210.585530
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 19665.177890
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 4921.796090
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 = 26984.546700
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -29590.309200
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -1812.221550
Converged!
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 = 25863.120800
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -31674.463100
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = -3507.818823
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 = 49748.649600
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -2900.441933
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/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 = 6617.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6624.6794853691126
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 33263.929800
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -8011.636691
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = 20800.306780
Step reduced to 0.0025
New scale = 1.0250000000000001
==============================
Iteration 4
Current scale = 1.0250000000000001
Pressure = 6845.489660
New scale = 1.0275
==============================
Iteration 5
Current scale = 1.0275
Pressure = -10450.841781
Step reduced to 0.00125
New scale = 1.02625
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/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 = 9747.68 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9768.1735378508802
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 99202.218700
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 64397.619100
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = 28446.666800
New scale = 1.0562500000000001
==============================
Iteration 4
Current scale = 1.0562500000000001
Pressure = 13968.597800
New scale = 1.0662500000000001
==============================
Iteration 5
Current scale = 1.0662500000000001
Pressure = -7452.314100
Step reduced to 0.005
New scale = 1.0612500000000002
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/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
2800 | 1 | 0 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2891.45 K
Uncertainty = 14300.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2891.4451080000003 14274.490893984157
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 0 1 1
=== Find next job to run ===
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: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 53350.141760
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = 34432.965790
New scale = 1.0462500000000001
==============================
Iteration 3
Current scale = 1.0462500000000001
Pressure = 57.930103
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out
Collected 7 folders
Wrote phase_pred.csv
Label counts:
solid = 5
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
3200 | 0 | 1 | 1
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2889.21 K
Uncertainty = 14384.70 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2889.2136659999996 14383.700691817707
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 0 1 1
3600 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
2800, 2800, 4
Adaptive temp step = 100
2800
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 46.691510
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.02625
==============================
Iteration 1
Current scale = 1.02625
Pressure = 11462.069970
New scale = 1.0362500000000001
==============================
Iteration 2
Current scale = 1.0362500000000001
Pressure = -15827.676830
Step reduced to 0.005
New scale = 1.0312500000000002
==============================
Iteration 3
Current scale = 1.0312500000000002
Pressure = 2157.620070
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0312500000000002
==============================
Iteration 1
Current scale = 1.0312500000000002
Pressure = 7891.444995
New scale = 1.0412500000000002
==============================
Iteration 2
Current scale = 1.0412500000000002
Pressure = -19287.318600
Step reduced to 0.005
New scale = 1.0362500000000003
==============================
Iteration 3
Current scale = 1.0362500000000003
Pressure = -462.281120
Converged!
Now running full trajectory...
Completed!
==============================
3200, 3200, 4
Adaptive temp step = 100
3200
Start running job (temp, id) 3200 1100 ...
Using scale from current temperature folder: 1.0462500000000001
==============================
Iteration 1
Current scale = 1.0462500000000001
Pressure = 15525.856120
New scale = 1.0562500000000001
==============================
Iteration 2
Current scale = 1.0562500000000001
Pressure = -8845.293544
Step reduced to 0.005
New scale = 1.0512500000000002
==============================
Iteration 3
Current scale = 1.0512500000000002
Pressure = -12883.823278
New scale = 1.0462500000000003
==============================
Iteration 4
Current scale = 1.0462500000000003
Pressure = 2149.843300
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 = 10253.202510
New scale = 1.0562500000000004
==============================
Iteration 2
Current scale = 1.0562500000000004
Pressure = -14674.623170
Step reduced to 0.005
New scale = 1.0512500000000005
==============================
Iteration 3
Current scale = 1.0512500000000005
Pressure = -4329.266500
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3200 1300 ...
Using scale from current temperature folder: 1.0512500000000005
==============================
Iteration 1
Current scale = 1.0512500000000005
Pressure = 3767.799450
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out
Collected 13 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2873.88 K
Uncertainty = 307.69 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2873.9123456028087 307.21476162553216
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 3 1 4
3200 0 4 4
3600 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
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: 1.0175
==============================
Iteration 1
Current scale = 1.0175
Pressure = 10376.300230
New scale = 1.0275
==============================
Iteration 2
Current scale = 1.0275
Pressure = -31861.958900
Step reduced to 0.005
New scale = 1.0225000000000002
==============================
Iteration 3
Current scale = 1.0225000000000002
Pressure = -12752.041020
New scale = 1.0175000000000003
==============================
Iteration 4
Current scale = 1.0175000000000003
Pressure = 10192.778790
Step reduced to 0.0025
New scale = 1.0200000000000002
==============================
Iteration 5
Current scale = 1.0200000000000002
Pressure = -262.542383
Converged!
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 1
Adaptive temp step = 100
2400
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out
Collected 14 folders
Wrote phase_pred.csv
Label counts:
solid = 8
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 1 | 0 | 1
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2872.85 K
Uncertainty = 184.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2874.3237888152539 184.83131672684621
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 1 0 1
2800 3 1 4
3200 0 4 4
3600 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 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: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = -3200.542029
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0200000000000002
==============================
Iteration 1
Current scale = 1.0200000000000002
Pressure = 6867.081974
New scale = 1.0300000000000002
==============================
Iteration 2
Current scale = 1.0300000000000002
Pressure = -32699.874500
Step reduced to 0.005
New scale = 1.0250000000000004
==============================
Iteration 3
Current scale = 1.0250000000000004
Pressure = -14178.209640
New scale = 1.0200000000000005
==============================
Iteration 4
Current scale = 1.0200000000000005
Pressure = 4676.050460
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 20605.812310
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -11024.991950
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -16611.526600
New scale = 1.0200000000000007
==============================
Iteration 4
Current scale = 1.0200000000000007
Pressure = 25716.472060
Step reduced to 0.0025
New scale = 1.0225000000000006
==============================
Iteration 5
Current scale = 1.0225000000000006
Pressure = -9258.544987
Step reduced to 0.00125
New scale = 1.0212500000000007
Now running full trajectory...
Completed!
==============================
2800, 2800, 4
Adaptive temp step = 100
2800
2800, 2800, 4
Adaptive temp step = 100
2800
3200, 3200, 4
Adaptive temp step = 100
3200
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2879.10 K
Uncertainty = 114.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2879.3893554335204 115.77164050728025
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 3 1 4
3200 0 4 4
3600 0 1 1
current fit
1 2879.3893554335204 115.77164050728025
possibilities:
current fit
0 2879.3893554335204 115.77164050728025
possibilities:
MP accuracy achieved. Stopping code...
summary.out
======================================================================================================================================================
folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg
------ ---------------- ---------------- ----------- ------------------- ------------ ------------ ---------- ------------------ ------
1000/1 -8.145344 0.128808 1001.722267 14.043773 -899.854992 -0.00000017 down 4.820e-09 P1 (1)
1500/1 -8.071092 0.192467 1496.783710 14.243684 -1142.467373 -0.00000037 down 6.680e-09 P1 (1)
2000/1 -7.935468 0.250258 1946.220490 14.539146 4618.155445 0.00000165 up 3.660e-08 P1 (1)
2400/1 -7.869178 0.310019 2410.965720 14.769074 694.225810 -0.00000111 down 1.380e-07 P1 (1)
2400/2 -7.865905 0.309533 2407.190655 14.775782 2142.282001 0.00000019 up 1.780e-07 P1 (1)
2400/3 -7.863302 0.309208 2404.660935 14.792366 463.892190 -0.00000302 down 7.590e-08 P1 (1)
2400/4 -7.899826 0.311355 2421.356915 14.648618 7680.462280 -0.00000243 down 1.200e-08 P1 (1)
2800/1 -7.852188 0.360987 2807.339780 14.788616 7481.861311 -0.00000341 down 1.040e-07 P1 (1)
2800/2 -7.774449 0.360748 2805.480545 15.049206 3006.936460 -0.00000250 down 2.440e-07 P1 (1)
2800/3 -7.780099 0.358438 2787.517635 14.991955 9084.380625 -0.00000377 down 1.360e-07 P1 (1)
2800/4 -7.349563 0.351716 2735.239325 16.710301 31300.075885 0.00004351 up 8.110e-05 P1 (1)
3200/1 -7.213327 0.409122 3181.677995 18.180462 -8937.358129 0.00002065 up 8.040e-05 P1 (1)
3200/2 -7.199149 0.403423 3137.353035 18.250327 -7747.801710 0.00002280 up 9.440e-05 P1 (1)
3200/3 -7.212094 0.413269 3213.926490 18.181135 -1946.487500 0.00001892 up 8.060e-05 P1 (1)
3200/4 -7.212247 0.410677 3193.767255 18.183529 -7411.950292 0.00001999 up 1.300e-04 P1 (1)
3600/1 -7.155371 0.463255 3602.662625 18.643895 -1760.476535 0.00001654 up 2.050e-04 P1 (1)
500/1 -8.214457 0.064585 502.268981 13.853844 780.551387 -0.00000017 down 3.350e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 11
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 1 | 0 | 1
2400 | 4 | 0 | 4
2800 | 3 | 1 | 4
3200 | 0 | 4 | 4
3600 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2878.91 K
Uncertainty = 114.78 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/3ee0c488-fa1b-4793-a400-7742d478ce53/Si2W/Dir_lammps/cost_table.out
Collected 71 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 71
Total wall time = 9:59:19
Total seconds = 35959
Total GPU hours = 9.99
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2878.9149728983443
STD_LMP = 114.78240234487434
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.84569985
PBE_energy_eV_per_atom = -7.84114339
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.22976302
PBE_energy_eV_per_atom = -7.26889834
DH_LMP_raw_PBE = 0.61593683 eV/atom
DH_LMP_PBE = 0.50811943 eV/atom
DH_PBE = 0.46442765 eV/atom
Cp_solid_PBE = 1.86021121e-04 eV/atom/K
Cp_liquid_PBE = 2.07063151e-04 eV/atom/K
Cp_avg_PBE = 1.96542136e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.57224505 eV/atom
MT_PBE = 2631.36506403 K
Si2 W1 1.0 3.0072186799999998 -0.0000000000000000 -1.1362879299999999 -0.4293513100000000 2.9764095099999999 -1.1362879299999999 -0.0122867200000000 -0.0141851600000000 4.5149694499999997 Si W 2 1 direct 0.3349893500000000 0.3349893500000000 0.6699796900000000 Si 0.6650106500000000 0.6650106500000000 0.3300203100000000 Si 0.0000000000000000 -0.0000000000000000 -0.0000000000000000 W
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