Melting Temperature Fit
Download MPFit Figure
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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)
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Generating solid with radius = 11
*** Generate a supercell from the current unitcell ***
The supercell is:
-8.6532086400000008 0.0000000000000000 7.0677066799999997
4.3266043200000004 -7.5260107600000001 7.0677066799999997
4.3266043200000004 7.5260107600000001 7.0677066799999997
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
11.173 11.194 11.194 84.491 84.258 84.258
In UNIT-cell, number of atoms: 8 4 total: 12
Inverse Matrix is:
-7.7042712640136526E-002 3.8521356320068263E-002 3.8521356320068263E-002
0.0000000000000000 -6.6436258988287700E-002 6.6436258988287700E-002
4.7162870281047563E-002 4.7162870281047563E-002 4.7162870281047563E-002
In SUPER-cell, number of atoms: 96 48 total: 144
POSCAR_STRCT atoms = 144
Accepted radius = 11 with 144 atoms
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/projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps
['H', 'O']
elements: ['H', 'O']
counts: [96, 48]
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 = 15810.088810
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 9675.408720
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 5751.728090
New scale = 1.03
==============================
Iteration 4
Current scale = 1.03
Pressure = -301.360750
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = 6816.540750
New scale = 1.04
==============================
Iteration 2
Current scale = 1.04
Pressure = 7027.807050
New scale = 1.05
==============================
Iteration 3
Current scale = 1.05
Pressure = 241.112590
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.05
==============================
Iteration 1
Current scale = 1.05
Pressure = 7457.860631
New scale = 1.06
==============================
Iteration 2
Current scale = 1.06
Pressure = 6417.302310
New scale = 1.07
==============================
Iteration 3
Current scale = 1.07
Pressure = 7271.369800
New scale = 1.08
==============================
Iteration 4
Current scale = 1.08
Pressure = 3685.212680
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.08
==============================
Iteration 1
Current scale = 1.08
Pressure = 16140.769500
New scale = 1.09
==============================
Iteration 2
Current scale = 1.09
Pressure = 5284.619480
New scale = 1.1
==============================
Iteration 3
Current scale = 1.1
Pressure = 4985.648900
Converged!
Now running full trajectory...
Lost atoms detected. Rerunning with conservative fix 3.
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 0
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 0.00 K
Uncertainty = 2291.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 0.0000000000000000 2289.2661351602096
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 250.0 K
250, 250, 1
Adaptive temp step = 100
250
Start running job (temp, id) 250 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3462.778867
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 252.43 K
Uncertainty = 2092.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 252.43026114099999 2087.7426516377604
250 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 375.00000000000000 K
375, 375, 1
Adaptive temp step = 100
375
Start running job (temp, id) 375 1000 ...
Using closest available scale or default: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2430.601028
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 4
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 1 | 0 | 1
500 | 0 | 1 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 377.56 K
Uncertainty = 1739.31 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 377.55775199999999 1740.1139573444664
250 1 0 1
375 1 0 1
500 0 1 1
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
Start running job (temp, id) 375 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1644.285138
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1593.626320
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 375 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -1981.720510
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1100 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -889.659632
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -3011.728909
Converged!
Now running full trajectory...
/projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps
['H', 'O']
elements: ['H', 'O']
counts: [96, 48]
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500
1000
1500
2000
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out
Collected 10 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 0 | 2 | 2
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 443.50 K
Uncertainty = 50.34 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 443.38846850791310 49.465940630669053
250 1 0 1
375 4 0 4
500 0 2 2
1000 0 1 1
1500 0 1 1
2000 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
next job: 4 MD duplicate(s) at 375.00000000000000 K
next job: 4 MD duplicate(s) at 500.00000000000000 K
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
Start running job (temp, id) 500 1200 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -215.369050
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 500 1300 ...
Using scale from current temperature folder: 1.03
==============================
Iteration 1
Current scale = 1.03
Pressure = -2362.236941
Converged!
Now running full trajectory...
Completed!
==============================
375, 375, 4
Adaptive temp step = 100
375
500, 500, 4
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 436.62 K
Uncertainty = 34.51 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 436.66706530674190 34.592109416286434
250 1 0 1
375 4 0 4
500 0 4 4
1000 0 1 1
1500 0 1 1
2000 0 1 1
current fit
1 436.66706530674190 34.592109416286434
possibilities:
current fit
0 436.66706530674190 34.592109416286434
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 -4.749076 0.127543 990.152937 11.993982 6584.789116 0.00000015 up 3.950e-04
1500/1 -4.689499 0.193378 1501.250250 13.032029 8770.588372 -0.00000014 down 8.840e-04
2000/1 -4.580373 0.258780 2008.986080 13.883672 12912.034890 -0.00000234 down 1.040e-03
250/1 -4.923470 0.031722 246.264570 10.403609 -133.643221 -0.00000046 down 1.600e-07
375/1 -4.895161 0.048066 373.150646 10.978314 -232.257918 -0.00000031 down 1.040e-07
375/2 -4.907322 0.048044 372.976164 10.782415 -1516.646018 -0.00000076 down 7.250e-08
375/3 -4.890735 0.048512 376.613703 11.007582 -297.450994 0.00000058 up 1.540e-06
375/4 -4.899340 0.048636 377.578656 10.945821 -1558.546585 -0.00000109 down 3.220e-07
500/1 -4.836325 0.064226 498.604494 11.187207 2461.403124 0.00000291 up 5.430e-05
500/2 -4.835310 0.063896 496.044066 11.190350 664.804840 0.00000291 up 8.740e-05
500/3 -4.844064 0.064596 501.475951 11.164357 1196.040737 0.00000228 up 5.190e-05
500/4 -4.833788 0.064200 498.407204 11.212092 2568.276591 0.00000170 up 1.080e-04
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 5
liquid = 7
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
250 | 1 | 0 | 1
375 | 4 | 0 | 4
500 | 0 | 4 | 4
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 436.66 K
Uncertainty = 34.58 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/c5a0362f-be31-4e70-afcf-871c69bab1e7/H8O4/Dir_lammps/cost_table.out
Collected 34 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 34
Total wall time = 39:23:00
Total seconds = 141780
Total GPU hours = 39.38
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 436.65950569483164
STD_LMP = 34.58025966062265
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -4.89940286
PBE_energy_eV_per_atom = -4.90078437
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -4.83536007
PBE_energy_eV_per_atom = -4.83871887
DH_LMP_raw_PBE = 0.06404280 eV/atom
DH_LMP_PBE = 0.04249190 eV/atom
DH_PBE = 0.04051460 eV/atom
Cp_solid_PBE = 1.81832639e-04 eV/atom/K
Cp_liquid_PBE = 1.62981736e-04 eV/atom/K
Cp_avg_PBE = 1.72407188e-04 eV/atom/K
DeltaT_PBE = 125.00 K
DH_raw_PBE = 0.06206550 eV/atom
MT_PBE = 416.34018730 K
H8 O4 1.0 2.1633021600000002 3.7630053800000001 0.0000000000000000 -2.1633021600000002 3.7630053800000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.0677066799999997 H O 8 4 direct 0.3360307400000000 0.3360307400000000 0.7007017900000000 H 0.6639692600000000 0.6639692600000000 0.2007017900000000 H 0.4604697300000000 0.4604697300000000 0.5164583200000000 H 0.5395302700000000 0.5395302700000000 0.0164583200000000 H 0.9171189000000000 0.5471286100000000 0.4829124400000000 H 0.5471286100000000 0.9171189000000000 0.4829124400000000 H 0.0828811000000000 0.4528713900000000 0.9829124400000000 H 0.4528713900000000 0.0828811000000000 0.9829124400000000 H 0.3346627100000000 0.3346627100000000 0.5598119900000000 O 0.6653372900000000 0.6653372900000000 0.0598119900000000 O 0.6675186300000000 0.6675186300000000 0.4352000300000000 O 0.3324813700000000 0.3324813700000000 0.9352000300000001 O
No output files have been received yet.