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 = 14
*** Generate a supercell from the current unitcell ***
The supercell is:
7.0063587500000004 6.0365023799999999 11.002129679999999
7.0063587500000004 -12.073004760000000 0.0000000000000000
7.0063587500000004 6.0365023799999999 -11.002129679999999
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
14.373 13.959 14.373 96.810 99.901 96.810
In UNIT-cell, number of atoms: 6 2 8 total: 16
Inverse Matrix is:
4.7575830074834992E-002 4.7575830074834992E-002 4.7575830074834992E-002
2.7609807165630024E-002 -5.5219614331260047E-002 2.7609807165630024E-002
4.5445746827445142E-002 0.0000000000000000 -4.5445746827445142E-002
In SUPER-cell, number of atoms: 72 24 96 total: 192
POSCAR_STRCT atoms = 192
Accepted radius = 14 with 192 atoms
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/data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps
['Na', 'As', 'O']
elements: ['Na', 'As', 'O']
counts: [72, 24, 96]
solid atom IDs: 1:192
liquid atom IDs: 193:384
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 = 24101.694000
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = 13945.734140
New scale = 1.02
==============================
Iteration 3
Current scale = 1.02
Pressure = 3081.671461
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 17932.367100
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 10432.273320
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = 1180.743283
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 18623.843200
New scale = 1.05
==============================
Iteration 2
Current scale = 1.05
Pressure = 14164.583400
New scale = 1.06
==============================
Iteration 3
Current scale = 1.06
Pressure = 9454.675230
New scale = 1.07
==============================
Iteration 4
Current scale = 1.07
Pressure = 1191.513790
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.07
==============================
Iteration 1
Current scale = 1.07
Pressure = 12164.824510
New scale = 1.08
==============================
Iteration 2
Current scale = 1.08
Pressure = 10008.341280
New scale = 1.09
==============================
Iteration 3
Current scale = 1.09
Pressure = 4326.848250
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out
Collected 4 folders
Wrote phase_pred.csv
Label counts:
solid = 1
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 507.78 K
Uncertainty = 8259.00 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 507.78007199999996 8278.8992865392847
500 1 0 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 750.00000000000000 K
750, 750, 1
Adaptive temp step = 100
750
Start running job (temp, id) 750 1000 ...
Using closest available scale or default: 1.02
==============================
Iteration 1
Current scale = 1.02
Pressure = 10579.764500
New scale = 1.03
==============================
Iteration 2
Current scale = 1.03
Pressure = 5223.615330
New scale = 1.04
==============================
Iteration 3
Current scale = 1.04
Pressure = -1558.508664
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out
Collected 5 folders
Wrote phase_pred.csv
Label counts:
solid = 2
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 759.09 K
Uncertainty = 8255.10 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 759.09489150000002 8253.0533143746106
500 1 0 1
750 1 0 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 875.00000000000000 K
875, 875, 1
Adaptive temp step = 100
875
Start running job (temp, id) 875 1000 ...
Using closest available scale or default: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -2873.026517
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out
Collected 6 folders
Wrote phase_pred.csv
Label counts:
solid = 3
liquid = 3
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 1 | 0 | 1
1000 | 0 | 1 | 1
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 896.41 K
Uncertainty = 7561.19 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 896.40593000000001 7558.0069459759870
500 1 0 1
750 1 0 1
875 1 0 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 875.00000000000000 K
next job: 4 MD duplicate(s) at 1000.0000000000000 K
875, 875, 4
Adaptive temp step = 100
875
Start running job (temp, id) 875 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -779.522636
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = -1634.895395
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 875 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1506.603200
Converged!
Now running full trajectory...
Completed!
==============================
1000, 1000, 4
Adaptive temp step = 100
1000
Start running job (temp, id) 1000 1100 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 2085.371654
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1200 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 1951.250480
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 1000 1300 ...
Using scale from current temperature folder: 1.04
==============================
Iteration 1
Current scale = 1.04
Pressure = 4394.859850
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 937.15 K
Uncertainty = 34.12 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 936.83174471234111 34.145633813968743
500 1 0 1
750 1 0 1
875 4 0 4
1000 0 4 4
1500 0 1 1
2000 0 1 1
current fit
1 936.83174471234111 34.145633813968743
possibilities:
current fit
0 936.83174471234111 34.145633813968743
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 -5.030666 0.128769 998.802160 17.448786 391.681753 0.00000255 up 4.040e-06 P1 (1)
1000/2 -5.043433 0.128352 995.565649 17.589706 -373.614739 0.00000029 up 7.130e-06 P1 (1)
1000/3 -5.029393 0.129097 1001.346430 17.656571 790.627184 0.00000123 up 6.510e-06 P1 (1)
1000/4 -5.044479 0.128547 997.080301 17.487072 184.901222 0.00000271 up 4.390e-06 P1 (1)
1500/1 -4.890047 0.193312 1499.433890 19.505684 3077.202681 -0.00000034 down 8.790e-06 P1 (1)
2000/1 -4.792330 0.257717 1998.991785 20.602214 6304.838236 -0.00000127 down 4.830e-05 P1 (1)
500/1 -5.190638 0.064468 500.050422 15.911533 832.545246 -0.00000033 down 8.490e-09 P1 (1)
750/1 -5.132596 0.097276 754.522270 16.347462 1640.304199 -0.00000187 down 1.160e-07 P1 (1)
875/1 -5.085351 0.112322 871.231130 16.969302 -258.563000 -0.00000056 down 2.310e-06 P1 (1)
875/2 -5.095624 0.112997 876.467791 16.897525 169.357916 -0.00000168 down 4.280e-07 P1 (1)
875/3 -5.083067 0.112887 875.612873 17.014807 -770.437641 -0.00000028 down 4.600e-07 P1 (1)
875/4 -5.076729 0.113439 879.893904 17.033109 -1394.586027 0.00000029 up 1.740e-06 P1 (1)
======================================================================================================================================================
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.csv
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 6
liquid = 6
Wrote jobs_results.out
---------------------------------------------
Temp | Solid | Liquid | Total
---------------------------------------------
500 | 1 | 0 | 1
750 | 1 | 0 | 1
875 | 4 | 0 | 4
1000 | 0 | 4 | 4
1500 | 0 | 1 | 1
2000 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 936.94 K
Uncertainty = 34.08 K
====================================
Wrote /data/qhong7/qhong7/sluschi_auto/a8a4aa1f-739c-413d-aac8-62049ddef0c7/Na6As2O8/Dir_lammps/cost_table.out
Collected 35 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 12
Total log files (incl. subruns) = 35
Total wall time = 2:27:30
Total seconds = 8850
Total GPU hours = 2.46
====================================
=== DFT corrections begin ===
=== PBE correction ===
N rows with PBE energy = 0
MT_LMP = 936.9436964449357
STD_LMP = 34.08089454061813
SOLID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_solid_PBE = 0
SEM_lammps_solid_PBE = N/A
SEM_PBE_solid = N/A
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = N/A
PBE_energy_eV_per_atom = N/A
N_liquid_PBE = 0
SEM_lammps_liquid_PBE = N/A
SEM_PBE_liquid = N/A
DH_LMP_raw_PBE = N/A
DH_LMP_PBE = N/A
DH_PBE = N/A
STD_DH_LMP_PBE = N/A
STD_DH_PBE = N/A
COV_DH_PBE_LMP = N/A
MT_PBE = N/A
STD_PBE = N/A
=== R2SCAN correction ===
N rows with R2SCAN energy = 0
MT_LMP = 936.9436964449357
STD_LMP = 34.08089454061813
SOLID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_solid_R2SCAN = 0
SEM_lammps_solid_R2SCAN = N/A
SEM_R2SCAN_solid = N/A
LIQUID (R2SCAN present only):
lammps_poteng_eV_per_atom = N/A
R2SCAN_energy_eV_per_atom = N/A
N_liquid_R2SCAN = 0
SEM_lammps_liquid_R2SCAN = N/A
SEM_R2SCAN_liquid = N/A
DH_LMP_raw_R2SCAN = N/A
DH_LMP_R2SCAN = N/A
DH_R2SCAN = N/A
STD_DH_LMP_R2SCAN = N/A
STD_DH_R2SCAN = N/A
COV_DH_R2SCAN_LMP = N/A
MT_R2SCAN = N/A
STD_R2SCAN = N/A
=== DFT corrections end ===
Na6 As2 O8 1.0 7.0063587500000004 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.0365023799999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 5.5010648399999997 Na As O 6 2 8 direct 0.0000000000000000 0.1534692900000000 0.4904092400000000 Na 0.2445602500000000 0.3257996200000000 0.9922685700000000 Na 0.2554397500000000 0.6742003800000000 0.4922685700000000 Na 0.5000000000000000 0.8465307100000000 0.9904092400000000 Na 0.7445602500000000 0.6742003800000000 0.4922685700000000 Na 0.7554397500000000 0.3257996200000000 0.9922685700000000 Na 0.0000000000000000 0.8234876400000000 0.0030700500000000 As 0.5000000000000000 0.1765123600000000 0.5030700500000000 As -0.0000000000000000 0.0917196100000000 0.9066026500000000 O -0.0000000000000000 0.8165061000000000 0.3116566200000000 O 0.2998931800000000 0.3091839800000000 0.4020066500000000 O 0.2001068200000000 0.6908160200000000 0.9020066500000000 O 0.5000000000000000 0.1834939000000000 0.8116566200000001 O 0.5000000000000000 0.9082803900000000 0.4066026500000000 O 0.7998931800000000 0.6908160200000000 0.9020066500000000 O 0.7001068200000000 0.3091839800000000 0.4020066500000000 O
No output files have been received yet.