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:
5.0200000000000244E-003 -1.1868000000001544E-002 18.276206999999999
5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002
-11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
18.276 19.692 11.371 90.339 90.032 90.075
In UNIT-cell, number of atoms: 76 140 8 32 total: 256
Inverse Matrix is:
-1.5451518564932817E-005 -1.4994878485340577E-004 -8.7947541894305550E-002
3.5816766924268704E-005 5.0781568989737458E-002 2.6112486823639560E-004
5.4715975948401822E-002 3.3017157426059282E-005 2.4326474866784228E-005
In SUPER-cell, number of atoms: 76 140 8 32 total: 256
POSCAR_STRCT atoms = 256
Accepted radius = 11 with 256 atoms
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/data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps
['Mo', 'Ru', 'Ta', 'W']
elements: ['Mo', 'Ru', 'Ta', 'W']
counts: [76, 140, 8, 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 = -45720.976700
Step reduced to 0.005
New scale = 0.995
==============================
Iteration 2
Current scale = 0.995
Pressure = -17754.422200
New scale = 0.99
==============================
Iteration 3
Current scale = 0.99
Pressure = 11788.368420
Step reduced to 0.0025
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = -3177.957300
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 0.9924999999999999
==============================
Iteration 1
Current scale = 0.9924999999999999
Pressure = 20900.669000
New scale = 1.0025
==============================
Iteration 2
Current scale = 1.0025
Pressure = -37726.604000
Step reduced to 0.005
New scale = 0.9974999999999999
==============================
Iteration 3
Current scale = 0.9974999999999999
Pressure = -8908.914730
New scale = 0.9924999999999999
==============================
Iteration 4
Current scale = 0.9924999999999999
Pressure = 20900.592500
Step reduced to 0.0025
New scale = 0.9949999999999999
==============================
Iteration 5
Current scale = 0.9949999999999999
Pressure = 5613.263966
New scale = 0.9974999999999998
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 0.9974999999999998
==============================
Iteration 1
Current scale = 0.9974999999999998
Pressure = 20761.455420
New scale = 1.0074999999999998
==============================
Iteration 2
Current scale = 1.0074999999999998
Pressure = -38034.782600
Step reduced to 0.005
New scale = 1.0025
==============================
Iteration 3
Current scale = 1.0025
Pressure = -9982.678620
New scale = 0.9974999999999999
==============================
Iteration 4
Current scale = 0.9974999999999999
Pressure = 20757.895670
Step reduced to 0.0025
New scale = 0.9999999999999999
==============================
Iteration 5
Current scale = 0.9999999999999999
Pressure = 5233.957394
New scale = 1.0025
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0025
==============================
Iteration 1
Current scale = 1.0025
Pressure = 33997.708790
New scale = 1.0125
==============================
Iteration 2
Current scale = 1.0125
Pressure = -24556.931600
Step reduced to 0.005
New scale = 1.0075
==============================
Iteration 3
Current scale = 1.0075
Pressure = 3988.139368
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/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 = 6615.24 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6628.9484807289091
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: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 55638.777200
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = 1608.568440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/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 = 10827.60 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10819.020515041911
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: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 32969.721320
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -19210.362610
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = 5787.689760
Step reduced to 0.0025
New scale = 1.0150000000000001
==============================
Iteration 4
Current scale = 1.0150000000000001
Pressure = -7261.158860
Step reduced to 0.00125
New scale = 1.0137500000000002
==============================
Iteration 5
Current scale = 1.0137500000000002
Pressure = -1003.142950
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 4
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
2400 | 0 | 1 | 1
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2049.89 K
Uncertainty = 10852.32 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10870.964091460441
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 0 1 1
2800 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 2000.0000000000000 K
next job: 4 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
Start running job (temp, id) 2000 1100 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 3564.779296
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0075
==============================
Iteration 1
Current scale = 1.0075
Pressure = 5262.419893
New scale = 1.0175
==============================
Iteration 2
Current scale = 1.0175
Pressure = -46804.643100
Step reduced to 0.005
New scale = 1.0125000000000002
==============================
Iteration 3
Current scale = 1.0125000000000002
Pressure = -21686.395700
New scale = 1.0075000000000003
==============================
Iteration 4
Current scale = 1.0075000000000003
Pressure = 4640.816150
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0075000000000003
==============================
Iteration 1
Current scale = 1.0075000000000003
Pressure = 2745.984950
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1100 ...
Using scale from current temperature folder: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = -5357.923229
Step reduced to 0.005
New scale = 1.0087500000000003
==============================
Iteration 2
Current scale = 1.0087500000000003
Pressure = 26357.141900
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = 9247.978810
New scale = 1.0137500000000002
==============================
Iteration 4
Current scale = 1.0137500000000002
Pressure = -2449.377849
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0137500000000002
==============================
Iteration 1
Current scale = 1.0137500000000002
Pressure = -5789.729780
Step reduced to 0.005
New scale = 1.0087500000000003
==============================
Iteration 2
Current scale = 1.0087500000000003
Pressure = 20752.421000
Step reduced to 0.0025
New scale = 1.0112500000000002
==============================
Iteration 3
Current scale = 1.0112500000000002
Pressure = 7970.363150
New scale = 1.0137500000000002
==============================
Iteration 4
Current scale = 1.0137500000000002
Pressure = -9215.409145
Step reduced to 0.00125
New scale = 1.0125000000000002
==============================
Iteration 5
Current scale = 1.0125000000000002
Pressure = 2165.261427
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = -503.080331
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.04 K
Uncertainty = 107.76 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2197.0799385114169 107.69144448729061
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 0 4 4
2800 0 1 1
current fit
1 2197.0799385114169 107.69144448729061
possibilities:
current fit
0 2197.0799385114169 107.69144448729061
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 -10.201042 0.129314 1002.376505 15.509775 1716.791129 0.00000018 up 9.430e-09 P1 (1)
1500/1 -10.143547 0.195215 1513.205840 15.795235 -8634.551435 0.00000097 up 1.750e-08 P1 (1)
2000/1 -10.071164 0.255464 1980.219305 15.999906 1566.536214 -0.00000228 down 1.720e-07 P1 (1)
2000/2 -10.066478 0.254604 1973.557015 15.997889 6067.714821 -0.00000047 down 3.000e-06 P1 (1)
2000/3 -10.079057 0.259141 2008.722995 15.948941 5508.961807 -0.00000310 down 6.650e-07 P1 (1)
2000/4 -10.079386 0.259741 2013.378295 15.970113 2089.534802 -0.00000247 down 1.140e-06 P1 (1)
2400/1 -9.917019 0.308836 2393.935395 16.615080 -6894.787600 0.00000148 up 4.240e-05 P1 (1)
2400/2 -9.918235 0.308983 2395.070530 16.638398 -8673.415580 0.00000067 up 1.920e-05 P1 (1)
2400/3 -9.964787 0.306590 2376.526930 16.315579 11751.282660 0.00000507 up 6.040e-06 P1 (1)
2400/4 -9.913433 0.307963 2387.166415 16.628156 -5630.014388 0.00000619 up 2.230e-05 P1 (1)
2800/1 -9.842062 0.362470 2809.678345 16.875565 -9448.197080 0.00000401 up 3.910e-05 P1 (1)
500/1 -10.257414 0.064362 498.903718 15.291917 -1759.949239 -0.00000022 down 8.530e-08 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 7
liquid = 5
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 1 | 0 | 1
1500 | 1 | 0 | 1
2000 | 4 | 0 | 4
2400 | 0 | 4 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2197.02 K
Uncertainty = 107.76 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/65dbac01-2e6d-4bcf-88ed-a5cc52be2b71/Mo76Ru140Ta8W32/Dir_lammps/cost_table.out
Collected 52 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 52
Total wall time = 15:43:50
Total seconds = 56630
Total GPU hours = 15.73
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2197.0236801662786
STD_LMP = 107.76432158439798
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -10.06977456
PBE_energy_eV_per_atom = -9.87591136
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.92449829
PBE_energy_eV_per_atom = -9.74798300
DH_LMP_raw_PBE = 0.14527627 eV/atom
DH_LMP_PBE = 0.07979170 eV/atom
DH_PBE = 0.06244379 eV/atom
Cp_solid_PBE = 1.23199092e-04 eV/atom/K
Cp_liquid_PBE = 2.04223755e-04 eV/atom/K
Cp_avg_PBE = 1.63711423e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.12792836 eV/atom
MT_PBE = 1719.35794528 K
Structure by SLUSCHI 1.0 -5.0200000000000244E-003 1.1868000000001544E-002 -18.276206999999999 -11.370514999999999 -3.3572999999998743E-002 -3.1889999999989982E-003 5.8464999999999989E-002 19.692364999999999 -1.2874000000000052E-002 Mo Ru Ta W 76 140 8 32 Cart -5.6840847147903908 10.028266652768355 -18.268575580782912 -6.9861854012583846 12.439048882891779 -13.760273752123286 -5.3567811371787091 14.733031140119934 -18.132727577368208 -4.1775338373398201 10.523935105286597 -15.552650706675276 -3.8909927310866665 12.346805612966971 -13.948751848656883 -2.8534786392737832 9.9670189207966580 -18.034832301205459 -1.5423881094757776 17.637093959771132 -17.957811658411323 -4.3514248309017143 7.5740535616925868 -18.178248370246695 -3.9910209555461806 15.723368178295150 -16.095166564746716 -4.3776998806979366 17.254570596951218 -18.247009572193818 -2.5549714790391143E-002 0.19293665276835448 -9.1224405807829179 -1.4277104248536086 2.7856605359784172 -13.805077985894371 -2.7574130934226835 9.9040630601880135 -9.2309675643516655 -5.4863129660748671 9.7118061957328816 -9.1826312081381190 -1.3276504012583850 2.6037188828917772 -4.6141387521232922 -1.3234587041942740 5.7887068497697696 -11.091801389186234 -1.4144321865039160 7.0876652690238622 -13.886921799334971 -10.093009355186293 0.81046658187937659 -16.417590819250133 -5.5385839142414710 3.3482726396665647 -15.717237398445045 -4.3315666390803518 5.9017601583448993 -15.995859925736006 -9.7602495129228117 2.5631973127371195 -13.708669207933294 -5.4642364631432327 8.3367777666229177 -11.462084651943496 -11.334382843415533 12.983764079616900 -15.937505508668131 -9.7781572443162723 15.474028094854107 -16.054030171883475 -11.068761137178708 4.8641281401199343 -8.9897815773682126 -9.6217487454987065 5.4864535059434765 -15.890514884582302 -9.6380358628224627 7.3579892756011418 -13.880729423562464 -8.9976750989862282 8.2866091494453542 -11.134430872594365 -9.8653511821796798 7.1795248890837646 -18.117700296741688 -9.8895138373398197 0.65503210528659750 -6.4097047066752815 -9.6029727310866662 2.4779026129669717 -4.8058058486568882 -8.5654586392737819 9.8115920796658429E-002 -8.8918863012054636 -7.2543681094757773 7.7681909597711325 -8.8148656584113283 -9.7030009555461803 5.8544651782951513 -6.9522205647467210 -10.089679880697936 7.3856675969512207 -9.1040635721938230 -3.9517790782457607 6.2177170254970173 -11.503987851976770 -8.4693930934226831 3.5160060188014430E-002 -8.8021564351663528E-002 -5.6758478434155339 3.1484340796168988 -6.7913705086681304 -4.1196222443162727 5.6386980948541066 -6.9078951718834727 -1.6207587313027740 2.5973410204774723 -9.4872620963120067 -4.2543090195752633 7.1705578296254391 -9.2662348614548922 -5.5949559745564725 14.854485839792702 -9.3342603464592493 -7.3237844297862829 15.114044191557975 -11.458120123219606 -7.0718955713234557 16.968752442715214 -13.141654951814786 -4.0694599913813159 17.670466522784043 -13.868527886955956 -6.7276670987387499 12.112628141316279 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No output files have been received yet.