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:
-6.4713784600000004 6.7252540800000000 6.4063393699999995
-9.0599298700000013 -2.2417513299999996 -6.4063373599999993
-2.5885514100000000 -8.9670054799999992 6.4063454000000002
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.320 11.320 11.320 88.877 91.124 88.877
In UNIT-cell, number of atoms: 1 total: 1
Inverse Matrix is:
-4.9527737277127740E-002 -6.9338864624844981E-002 -1.9811086945241311E-002
5.1470769562438415E-002 -1.7156938546923423E-002 -6.8627638130224225E-002
5.2031783762921037E-002 -5.2031783637942343E-002 5.2031783325495629E-002
In SUPER-cell, number of atoms: 91 total: 91
POSCAR_STRCT atoms = 91
Accepted radius = 11 with 91 atoms
====================================================================================================
/data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps
['W']
elements: ['W']
counts: [91]
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 = -10107.637600
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = 23450.855730
Step reduced to 0.0025
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = 6540.227810
New scale = 0.9999999999999999
==============================
Iteration 4
Current scale = 0.9999999999999999
Pressure = -10107.633650
Step reduced to 0.00125
New scale = 0.9987499999999999
==============================
Iteration 5
Current scale = 0.9987499999999999
Pressure = -1812.854202
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 = 13008.495030
New scale = 1.0087499999999998
==============================
Iteration 2
Current scale = 1.0087499999999998
Pressure = -60614.193800
Step reduced to 0.005
New scale = 1.00375
==============================
Iteration 3
Current scale = 1.00375
Pressure = -24711.556300
New scale = 0.9987499999999999
==============================
Iteration 4
Current scale = 0.9987499999999999
Pressure = 13008.478190
Step reduced to 0.0025
New scale = 1.00125
==============================
Iteration 5
Current scale = 1.00125
Pressure = -6097.672850
Step reduced to 0.00125
New scale = 1.0
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 24679.774300
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -53223.152500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -15048.190570
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 24679.750100
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = 4631.240460
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 27551.877500
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -45390.136800
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = -10248.726110
New scale = 1.0025000000000004
==============================
Iteration 4
Current scale = 1.0025000000000004
Pressure = 27551.827500
Step reduced to 0.0025
New scale = 1.0050000000000003
==============================
Iteration 5
Current scale = 1.0050000000000003
Pressure = 8255.858688
New scale = 1.0075000000000003
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/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 = 6627.91 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6619.2059286755293
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: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 72479.219100
New scale = 1.0175000000000003
==============================
Iteration 2
Current scale = 1.0175000000000003
Pressure = 4712.768080
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/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 = 9750.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9742.5772291972480
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 62272.851800
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 4768.337240
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/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 = 12752.79 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12785.089165394216
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 30885.165400
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -22490.284549
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = 4344.000420
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/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 = 17714.65 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17725.994766705386
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: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -3288.908480
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out
Collected 8 folders
Wrote phase_pred.csv
Label counts:
solid = 7
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
4000 | 1 | 0 | 1
4400 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4146.51 K
Uncertainty = 16646.80 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4146.5076458124995 16744.079179793815
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 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
4000, 4000, 4
Adaptive temp step = 100
4000
Start running job (temp, id) 4000 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = -8818.426760
Step reduced to 0.005
New scale = 1.0275000000000005
==============================
Iteration 2
Current scale = 1.0275000000000005
Pressure = 18830.357600
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 3
Current scale = 1.0300000000000005
Pressure = 7159.313170
New scale = 1.0325000000000004
==============================
Iteration 4
Current scale = 1.0325000000000004
Pressure = -11199.969137
Step reduced to 0.00125
New scale = 1.0312500000000004
==============================
Iteration 5
Current scale = 1.0312500000000004
Pressure = -29.495235
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1200 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = -1177.222530
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4000 1300 ...
Using scale from current temperature folder: 1.0312500000000004
==============================
Iteration 1
Current scale = 1.0312500000000004
Pressure = 5330.673930
New scale = 1.0412500000000005
==============================
Iteration 2
Current scale = 1.0412500000000005
Pressure = -47270.221370
Step reduced to 0.005
New scale = 1.0362500000000006
==============================
Iteration 3
Current scale = 1.0362500000000006
Pressure = -23155.477750
New scale = 1.0312500000000007
==============================
Iteration 4
Current scale = 1.0312500000000007
Pressure = -2403.706910
Converged!
Now running full trajectory...
Completed!
==============================
4400, 4400, 4
Adaptive temp step = 100
4400
Start running job (temp, id) 4400 1100 ...
Using scale from current temperature folder: 1.0325000000000004
==============================
Iteration 1
Current scale = 1.0325000000000004
Pressure = 18055.575530
New scale = 1.0425000000000004
==============================
Iteration 2
Current scale = 1.0425000000000004
Pressure = -29444.680776
Step reduced to 0.005
New scale = 1.0375000000000005
==============================
Iteration 3
Current scale = 1.0375000000000005
Pressure = -5907.229520
New scale = 1.0325000000000006
==============================
Iteration 4
Current scale = 1.0325000000000006
Pressure = 18557.476740
Step reduced to 0.0025
New scale = 1.0350000000000006
==============================
Iteration 5
Current scale = 1.0350000000000006
Pressure = 7267.973760
New scale = 1.0375000000000005
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -3744.436000
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 4400 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 18.453640
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/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 | 1 | 0 | 1
4000 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4007.16 K
Uncertainty = 1148.78 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4007.1561966164236 1156.1251486288975
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 3 1 4
4400 0 4 4
=== 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
next job: 4 MD duplicate(s) at 4000.0000000000000 K
next job: 4 MD duplicate(s) at 4400.0000000000000 K
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: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 4327.491150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = 12380.980420
New scale = 1.0375000000000003
==============================
Iteration 2
Current scale = 1.0375000000000003
Pressure = -37744.857760
Step reduced to 0.005
New scale = 1.0325000000000004
==============================
Iteration 3
Current scale = 1.0325000000000004
Pressure = -11748.904400
New scale = 1.0275000000000005
==============================
Iteration 4
Current scale = 1.0275000000000005
Pressure = 12693.561070
Step reduced to 0.0025
New scale = 1.0300000000000005
==============================
Iteration 5
Current scale = 1.0300000000000005
Pressure = -1696.424820
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 3600 1300 ...
Using scale from current temperature folder: 1.0300000000000005
==============================
Iteration 1
Current scale = 1.0300000000000005
Pressure = -8740.656720
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 2
Current scale = 1.0250000000000006
Pressure = 15700.050820
Step reduced to 0.0025
New scale = 1.0275000000000005
==============================
Iteration 3
Current scale = 1.0275000000000005
Pressure = 5406.126740
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -9429.415230
Step reduced to 0.00125
New scale = 1.0287500000000005
==============================
Iteration 5
Current scale = 1.0287500000000005
Pressure = -5528.374100
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
4000, 4000, 4
Adaptive temp step = 100
4000
4000, 4000, 4
Adaptive temp step = 100
4000
4400, 4400, 4
Adaptive temp step = 100
4400
3600, 3600, 4
Adaptive temp step = 100
3600
4000, 4000, 4
Adaptive temp step = 100
4000
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4095.99 K
Uncertainty = 155.48 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 4096.1770968846722 155.90961085577922
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 3 1 4
4400 0 4 4
current fit
1 4096.1770968846722 155.90961085577922
possibilities:
current fit
0 4096.1770968846722 155.90961085577922
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 -12.268148 0.130100 1012.056164 16.111265 -2077.268882 -0.00000004 down 9.820e-09 P1 (1)
1500/1 -12.195847 0.191720 1491.407705 16.228482 -1571.719738 -0.00000093 down 2.240e-08 P1 (1)
2000/1 -12.124697 0.259449 2018.276255 16.400802 -10818.355370 0.00000067 up 1.110e-08 P1 (1)
2800/1 -11.998071 0.355809 2767.863475 16.506784 7784.672072 0.00000005 up 3.120e-08 P1 (1)
3600/1 -11.863325 0.459922 3577.769470 16.541986 43193.787750 -0.00002724 down 1.140e-08 P1 (1)
3600/2 -11.864486 0.460701 3583.826280 16.514667 46427.600150 -0.00001844 down 2.700e-08 P1 (1)
3600/3 -11.862344 0.467043 3633.166245 16.560169 39363.524050 -0.00004069 down 1.820e-07 P1 (1)
3600/4 -11.861458 0.468986 3648.275465 16.535620 43209.286150 -0.00002745 down 3.100e-08 P1 (1)
4000/1 -11.667323 0.525781 4090.090290 17.290347 -23054.521691 -0.00006729 down 2.040e-07 P1 (1)
4000/2 -11.147613 0.508771 3957.770645 18.165815 14866.591415 0.00004169 up 2.860e-05 P1 (1)
4000/3 -11.749704 0.504972 3928.217960 16.800886 31585.327550 -0.00003346 down 1.010e-08 P1 (1)
4000/4 -11.511071 0.527517 4103.598305 17.671938 -35395.283945 -0.00002547 down 1.420e-06 P1 (1)
4400/1 -10.983497 0.550957 4285.936460 18.923886 -12934.840196 0.00003299 up 7.520e-05 P1 (1)
4400/2 -11.003697 0.562210 4373.473575 18.886903 -15618.290655 0.00001765 up 6.270e-05 P1 (1)
4400/3 -11.010130 0.566297 4405.269175 18.864487 -16465.976579 0.00001728 up 6.510e-05 P1 (1)
4400/4 -11.027668 0.567876 4417.550860 18.850800 -19025.145750 0.00001818 up 5.190e-05 P1 (1)
500/1 -12.334852 0.065694 511.039329 15.997467 -1055.123702 -0.00000054 down 9.220e-09 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/summary.out
Collected 17 folders
Wrote phase_pred.csv
Label counts:
solid = 12
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 | 3 | 1 | 4
4400 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 4095.29 K
Uncertainty = 154.45 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/50fe2987-b577-4829-b58d-8c230dbe4fdb/W/Dir_lammps/cost_table.out
Collected 73 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 17
Total log files (incl. subruns) = 73
Total wall time = 5:53:20
Total seconds = 21200
Total GPU hours = 5.89
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 4095.2874157403107
STD_LMP = 154.44575481717123
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -11.78756735
PBE_energy_eV_per_atom = -12.51182259
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -11.02255538
PBE_energy_eV_per_atom = -11.90156582
DH_LMP_raw_PBE = 0.76501196 eV/atom
DH_LMP_PBE = 0.62165808 eV/atom
DH_PBE = 0.46690289 eV/atom
Cp_solid_PBE = 1.75583572e-04 eV/atom/K
Cp_liquid_PBE = 3.47060783e-04 eV/atom/K
Cp_avg_PBE = 2.61322178e-04 eV/atom/K
DeltaT_PBE = 548.57 K
DH_raw_PBE = 0.61025677 eV/atom
MT_PBE = 3075.80899291 K
W1 1.0 2.5885513900000001 0.0000000000000000 -0.9151922000000000 -1.2942756900000001 2.2417513699999998 -0.9151922000000000 -0.0000000000000000 -0.0000000100000000 2.7455745899999999 W 1 direct 0.0000000000000000 0.0000000000000000 -0.0000000000000000 W
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