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:
0.0000000000000000 -10.799750328100000 0.0000000000000000
-13.387499809299999 0.0000000000000000 0.0000000000000000
-6.3245274318999991 0.0000000000000000 -18.275626303199999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.800 13.387 19.339 70.911 90.000 90.000
In UNIT-cell, number of atoms: 56 16 124 total: 196
Inverse Matrix is:
-0.0000000000000000 -7.4696546348805334E-002 -0.0000000000000000
-9.2594733176200192E-002 0.0000000000000000 -0.0000000000000000
0.0000000000000000 2.5849749202219673E-002 -5.4717687011629441E-002
In SUPER-cell, number of atoms: 56 16 124 total: 196
POSCAR_STRCT atoms = 196
Accepted radius = 11 with 196 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps
['Y', 'P', 'O']
elements: ['Y', 'P', 'O']
counts: [56, 16, 124]
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 = 10067.544820
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17285.194400
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -4074.598572
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 11496.776390
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -17104.122910
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = -2945.394300
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0100000000000002
==============================
Iteration 1
Current scale = 1.0100000000000002
Pressure = 17281.733200
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = -7917.247850
Step reduced to 0.005
New scale = 1.0150000000000003
==============================
Iteration 3
Current scale = 1.0150000000000003
Pressure = 3767.306150
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0150000000000003
==============================
Iteration 1
Current scale = 1.0150000000000003
Pressure = 28245.224710
New scale = 1.0250000000000004
==============================
Iteration 2
Current scale = 1.0250000000000004
Pressure = 10740.370720
New scale = 1.0350000000000004
==============================
Iteration 3
Current scale = 1.0350000000000004
Pressure = -15472.963820
Step reduced to 0.005
New scale = 1.0300000000000005
==============================
Iteration 4
Current scale = 1.0300000000000005
Pressure = -5361.668901
New scale = 1.0250000000000006
==============================
Iteration 5
Current scale = 1.0250000000000006
Pressure = 6644.812580
Step reduced to 0.0025
New scale = 1.0275000000000005
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/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 = 6614.89 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6631.2881480247006
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 37511.167100
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 23486.157300
New scale = 1.0475000000000005
==============================
Iteration 3
Current scale = 1.0475000000000005
Pressure = 14020.606200
New scale = 1.0575000000000006
==============================
Iteration 4
Current scale = 1.0575000000000006
Pressure = -1095.412576
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/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 = 10840.99 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10811.013929460678
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: 1.0275000000000005
==============================
Iteration 1
Current scale = 1.0275000000000005
Pressure = 18326.763560
New scale = 1.0375000000000005
==============================
Iteration 2
Current scale = 1.0375000000000005
Pressure = 1409.108270
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/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 = 10445.28 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10450.234169305400
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: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 4941.004160
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = -348.548640
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0375000000000005
==============================
Iteration 1
Current scale = 1.0375000000000005
Pressure = 2117.888452
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: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -4989.481072
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = -2065.908730
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0575000000000006
==============================
Iteration 1
Current scale = 1.0575000000000006
Pressure = 1091.052720
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.63 K
Uncertainty = 108.61 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2599.1323034236843 109.23891666029503
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 4 0 4
2800 0 4 4
current fit
1 2599.1323034236843 109.23891666029503
possibilities:
current fit
0 2599.1323034236843 109.23891666029503
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 -8.547391 0.130188 1009.752694 14.210493 796.712679 -0.00000021 down 1.710e-08
1500/1 -8.469926 0.194000 1504.685050 14.540622 -3710.552034 0.00000056 up 4.760e-08
2000/1 -8.365130 0.258570 2005.503445 15.012918 -4358.396197 -0.00000368 down 6.350e-08
2400/1 -8.271869 0.310154 2405.591630 15.509316 -5104.467821 -0.00000232 down 1.380e-07
2400/2 -8.296300 0.309563 2401.005045 15.204265 209.195004 -0.00000169 down 2.550e-08
2400/3 -8.283908 0.309440 2400.050810 15.366086 -4725.608823 -0.00000335 down 1.690e-07
2400/4 -8.268607 0.306319 2375.845240 15.443084 -1883.499913 -0.00000050 down 2.210e-07
2800/1 -8.077320 0.359625 2789.294540 17.189510 2019.904779 0.00000389 up 6.380e-05
2800/2 -8.089360 0.361906 2806.990850 17.073158 11517.898678 0.00000247 up 3.510e-05
2800/3 -8.094259 0.362313 2810.142640 16.949768 11024.274981 0.00000078 up 4.140e-05
2800/4 -8.141527 0.360999 2799.950025 16.065111 5098.170138 0.00000228 up 4.160e-06
500/1 -8.619487 0.065166 505.435822 13.965654 -2713.898328 -0.00000007 down 1.600e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 8
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 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2598.66 K
Uncertainty = 108.70 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/be935172-cdb8-43cd-bea4-45a957efb4a9/Y56P16O124/Dir_lammps/cost_table.out
Collected 38 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 38
Total wall time = 15:45:53
Total seconds = 56753
Total GPU hours = 15.76
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2598.6550492749698
STD_LMP = 108.69765453073441
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -8.28283839
PBE_energy_eV_per_atom = -8.32109939
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -8.09132679
PBE_energy_eV_per_atom = -8.13122655
DH_LMP_raw_PBE = 0.19151161 eV/atom
DH_LMP_PBE = 0.12005468 eV/atom
DH_PBE = 0.11841592 eV/atom
Cp_solid_PBE = 1.78642309e-04 eV/atom/K
Cp_liquid_PBE = 1.78642309e-04 eV/atom/K
Cp_avg_PBE = 1.78642309e-04 eV/atom/K
DeltaT_PBE = 400.00 K
DH_raw_PBE = 0.18987284 eV/atom
MT_PBE = 2563.18296671 K
Y14P4O31
1.0
13.3874998093 0.0000000000 0.0000000000
0.0000000000 10.7997503281 0.0000000000
-7.0629723774 0.0000000000 18.2756263032
Y P O
56 16 124
Direct
0.874599993 0.886269987 0.250420004
0.874599993 0.113730013 0.750419974
0.382010013 0.116240002 0.752640009
0.382010013 0.883759975 0.252640009
0.617600024 0.617720008 0.736370027
0.617600024 0.382279992 0.236370027
0.110569999 0.384009987 0.244760007
0.110569999 0.615990043 0.744760036
0.305469990 0.878279984 0.422650009
0.305469990 0.121720016 0.922649980
0.811900020 0.120260000 0.926559985
0.811900020 0.879740000 0.426559985
0.195460007 0.619029999 0.567170024
0.195460007 0.380970001 0.067170024
0.690609992 0.385829985 0.068089999
0.690609992 0.614170015 0.568090022
0.294369996 0.210050002 0.422870010
0.294369996 0.789950013 0.922870040
0.796500027 0.787999988 0.924319983
0.796500027 0.212000012 0.424319983
0.223780006 0.284520000 0.575550020
0.223780006 0.715479970 0.075550020
0.725369990 0.721210003 0.075350001
0.725369990 0.278789997 0.575349987
0.147750005 0.725250006 0.255970001
0.147750005 0.274749994 0.755970001
0.644779980 0.273779988 0.759989977
0.644779980 0.726220012 0.259989977
0.356720001 0.760179996 0.761730015
0.356720001 0.239820004 0.261730015
0.864160001 0.229699999 0.264690012
0.864160001 0.770300031 0.764690042
0.037850000 0.406470001 0.414090008
0.037850000 0.593529999 0.914090037
0.537419975 0.592570007 0.915019989
0.537419975 0.407429993 0.415019989
0.454439998 0.065130003 0.586440027
0.454439998 0.934870005 0.086440027
0.960579991 0.921379983 0.085579999
0.960579991 0.078620017 0.585579991
0.536319971 0.921019971 0.917509973
0.536319971 0.078980029 0.417509973
0.041970000 0.075309999 0.422439992
0.041970000 0.924690008 0.922439992
0.951110005 0.546190023 0.073040001
0.951110005 0.453809977 0.573040009
0.451059997 0.441089988 0.571049988
0.451059997 0.558910012 0.071049988
0.863200009 0.545229971 0.225920007
0.863200009 0.454770029 0.725920022
0.378829986 0.452250004 0.725860000
0.378829986 0.547749996 0.225860000
0.629760027 0.956420004 0.774789989
0.629760027 0.043579996 0.274789989
0.125009999 0.040899999 0.273059994
0.125009999 0.959100008 0.773059964
0.955160022 0.253760010 0.102470003
0.955160022 0.746240020 0.602469981
0.452210009 0.761969984 0.613269985
0.452210009 0.238030016 0.113269985
0.536849976 0.256830007 0.888790011
0.536849976 0.743170023 0.388790011
0.035939999 0.740079999 0.385659993
0.035939999 0.259920001 0.885659993
0.715830028 0.031800002 0.109909996
0.715830028 0.968199968 0.609910011
0.205249995 0.968990028 0.603150010
0.205249995 0.031009972 0.103150010
0.786319971 0.459540009 0.893840015
0.786319971 0.540459991 0.393840015
0.281679988 0.543850005 0.409420013
0.281679988 0.456149995 0.909420013
0.943310022 0.134430006 0.057969999
0.943310022 0.865570009 0.557969987
0.417100012 0.851279974 0.547980011
0.417100012 0.148720026 0.047980011
0.545289993 0.354570001 0.947250009
0.545289993 0.645429969 0.447250009
0.058290001 0.637319982 0.443639994
0.058290001 0.362680018 0.943639994
0.959010005 0.304509997 0.808019996
0.959010005 0.695490003 0.308019996
0.858470023 0.339650005 0.065789998
0.858470023 0.660349965 0.565789998
0.358420014 0.719160020 0.636089981
0.358420014 0.280839980 0.136089981
0.645049989 0.215090007 0.886460006
0.645049989 0.784909964 0.386460006
0.139510006 0.777480006 0.372249991
0.139510006 0.222519994 0.872249961
0.974380016 0.222810000 0.184239998
0.974380016 0.777189970 0.684239984
0.534200013 0.827229977 0.680329978
0.534200013 0.172770023 0.180329978
0.477589995 0.303880006 0.807619989
0.477589995 0.696120024 0.307619989
0.053980000 0.337330014 0.107560001
0.053980000 0.662670016 0.607559979
0.514519989 0.645919979 0.600799978
0.514519989 0.354080021 0.100799978
0.470690012 0.141000003 0.895510018
0.470690012 0.858999968 0.395510018
0.982309997 0.858399987 0.402200013
0.982309997 0.141600013 0.902199984
0.812129974 0.943960011 0.113399997
0.812129974 0.056039989 0.613399982
0.316599995 0.039340001 0.627059996
0.316599995 0.960659981 0.127059996
0.689840019 0.495990008 0.914309978
0.689840019 0.504009962 0.414309978
0.175940007 0.469220012 0.369830012
0.175940007 0.530779958 0.869830012
0.738960028 0.055760000 0.193039998
0.738960028 0.944239974 0.693040013
0.196510002 0.922439992 0.675689995
0.196510002 0.077560008 0.175689995
0.751309991 0.476729989 0.807489991
0.751309991 0.523270011 0.307489991
0.297820002 0.630810022 0.351449996
0.297820002 0.369189978 0.851449966
0.706099987 0.150900006 0.066809997
0.706099987 0.849099994 0.566810012
0.190469995 0.868669987 0.545979977
0.190469995 0.131330013 0.045979977
0.825760007 0.327259988 0.909219980
0.825760007 0.672739983 0.409219980
0.282400012 0.613550007 0.478689998
0.282400012 0.386449993 0.978690028
0.617619991 0.942939997 0.074440002
0.617619991 0.057060003 0.574440002
0.123089999 0.079680003 0.569199979
0.123089999 0.920319974 0.069199979
0.877719998 0.551630020 0.936330020
0.877719998 0.448369980 0.436330020
0.373760015 0.445100009 0.437649995
0.373760015 0.554899991 0.937649965
0.256229997 0.898100019 0.300540000
0.256229997 0.101899981 0.800539970
0.758539975 0.107780002 0.805920005
0.758539975 0.892220020 0.305920005
0.253490001 0.590110004 0.713769972
0.253490001 0.409889996 0.213769972
0.747150004 0.376150012 0.187549993
0.747150004 0.623849988 0.687550008
0.028700000 0.875100017 0.206249997
0.028700000 0.124899983 0.706250012
0.530910015 0.123439997 0.707840025
0.530910015 0.876559973 0.207840025
0.487729996 0.607299984 0.788240016
0.487729996 0.392700016 0.288240016
0.970420003 0.398429990 0.289160013
0.970420003 0.601570010 0.789160013
0.465550005 0.937749982 0.793340027
0.465550005 0.062250018 0.293340027
0.969820023 0.056079999 0.296929985
0.969820023 0.943920016 0.796929955
0.034720000 0.568520010 0.194930002
0.034720000 0.431479990 0.694930017
0.536210001 0.427190006 0.692969978
0.536210001 0.572809994 0.192969978
0.265529990 0.277720004 0.697160006
0.265529990 0.722280025 0.197160006
0.756049991 0.725080013 0.196129993
0.756049991 0.274919987 0.696129978
0.210830003 0.221599996 0.298830003
0.210830003 0.778400004 0.798830032
0.718119979 0.770340025 0.802420020
0.718119979 0.229659975 0.302420020
0.688889980 0.962650001 0.896740019
0.688889980 0.037349999 0.396740019
0.189659998 0.033550002 0.396019995
0.189659998 0.966449976 0.896019995
0.807820022 0.546660006 0.106190003
0.807820022 0.453339994 0.606190026
0.311830014 0.462440014 0.605090022
0.311830014 0.537559986 0.105090022
0.936070025 0.238279998 0.384990007
0.936070025 0.761720002 0.884989977
0.430449992 0.757600009 0.882149994
0.430449992 0.242399991 0.382149994
0.379469991 0.248380005 0.551159978
0.379469991 0.751619995 0.051159978
0.883729994 0.740629971 0.049229998
0.883729994 0.259370029 0.549229980
0.595239997 0.570640028 0.040989999
0.595239997 0.429359972 0.540989995
0.096689999 0.432880014 0.541410029
0.096689999 0.567119956 0.041410029
0.905669987 0.947390020 0.965839982
0.905669987 0.052609980 0.465839982
0.404190004 0.049509998 0.465079993
0.404190004 0.950489998 0.965080023
0.647750020 0.752160013 0.956749976
0.647750020 0.247839987 0.456749976
0.151810005 0.251080006 0.456569999
0.151810005 0.748919964 0.956570029
No output files have been received yet.