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 0.0000000000000000 -12.223907040000000
-7.8615569599999997 6.8083052600000000 0.0000000000000000
7.8615569599999988 6.8083052600000000 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
12.224 10.400 10.400 98.213 90.000 90.000
In UNIT-cell, number of atoms: 2 3 total: 5
Inverse Matrix is:
0.0000000000000000 -6.3600633124459377E-002 6.3600633124459377E-002
0.0000000000000000 7.3439715304422185E-002 7.3439715304422185E-002
-8.1806904840467431E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 32 48 total: 80
POSCAR_STRCT atoms = 80
Accepted radius = 11 with 80 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps
['La', 'O']
elements: ['La', 'O']
counts: [32, 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 = 6279.924920
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -19152.152600
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -7147.314840
New scale = 1.0000000000000002
==============================
Iteration 4
Current scale = 1.0000000000000002
Pressure = 6279.924920
Step reduced to 0.0025
New scale = 1.0025000000000002
==============================
Iteration 5
Current scale = 1.0025000000000002
Pressure = -575.738226
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0025000000000002
==============================
Iteration 1
Current scale = 1.0025000000000002
Pressure = 20011.388100
New scale = 1.0125000000000002
==============================
Iteration 2
Current scale = 1.0125000000000002
Pressure = -6055.764160
Step reduced to 0.005
New scale = 1.0075000000000003
==============================
Iteration 3
Current scale = 1.0075000000000003
Pressure = 5596.531155
Step reduced to 0.0025
New scale = 1.0100000000000002
==============================
Iteration 4
Current scale = 1.0100000000000002
Pressure = -324.372516
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 = 38593.084900
New scale = 1.0200000000000002
==============================
Iteration 2
Current scale = 1.0200000000000002
Pressure = 16075.234300
New scale = 1.0300000000000002
==============================
Iteration 3
Current scale = 1.0300000000000002
Pressure = 2436.891241
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0300000000000002
==============================
Iteration 1
Current scale = 1.0300000000000002
Pressure = 15204.626390
New scale = 1.0400000000000003
==============================
Iteration 2
Current scale = 1.0400000000000003
Pressure = -1199.013080
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/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 = 6615.83 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6630.8195003998862
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 23764.102440
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 10480.340194
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -310.832896
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/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 = 10826.82 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10813.669453006218
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 21095.280730
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = 5675.937510
New scale = 1.0600000000000003
==============================
Iteration 3
Current scale = 1.0600000000000003
Pressure = -3032.277130
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/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 = 10441.05 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2452.1437833000000 10451.614828354739
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -4645.995239
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -1439.081615
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = -5675.989088
Step reduced to 0.005
New scale = 1.0550000000000004
==============================
Iteration 2
Current scale = 1.0550000000000004
Pressure = -4603.549490
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: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 4448.169300
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0600000000000003
==============================
Iteration 1
Current scale = 1.0600000000000003
Pressure = 6248.383210
New scale = 1.0700000000000003
==============================
Iteration 2
Current scale = 1.0700000000000003
Pressure = -7906.976926
Step reduced to 0.005
New scale = 1.0650000000000004
==============================
Iteration 3
Current scale = 1.0650000000000004
Pressure = -2714.537414
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0650000000000004
==============================
Iteration 1
Current scale = 1.0650000000000004
Pressure = -1236.169610
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/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 | 1 | 0 | 1
2400 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2415.39 K
Uncertainty = 8661.44 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2415.3869889735997 8634.2132778881678
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2400 3 1 4
2800 0 4 4
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
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: 1.0400000000000003
==============================
Iteration 1
Current scale = 1.0400000000000003
Pressure = 9825.289530
New scale = 1.0500000000000003
==============================
Iteration 2
Current scale = 1.0500000000000003
Pressure = -4570.465755
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0500000000000003
==============================
Iteration 1
Current scale = 1.0500000000000003
Pressure = -11792.109736
Step reduced to 0.005
New scale = 1.0450000000000004
==============================
Iteration 2
Current scale = 1.0450000000000004
Pressure = -1781.178406
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0450000000000004
==============================
Iteration 1
Current scale = 1.0450000000000004
Pressure = 2125.293210
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 10
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 | 3 | 1 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2502.79 K
Uncertainty = 180.22 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2500.6807979941573 176.06475156302477
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 1 4
2800 0 4 4
current fit
1 2500.6807979941573 176.06475156302477
possibilities:
current fit
0 2500.6807979941573 176.06475156302477
possibilities:
=== 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
next job: 4 MD duplicate(s) at 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 K
next job: 4 MD duplicate(s) at 2600.0000000000000 K
next job: 8 MD duplicate(s) at 2400.0000000000000 K
2000, 2000, 4
Adaptive temp step = 100
2000
2400, 2400, 4
Adaptive temp step = 100
2400
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
2600, 2600, 4
Adaptive temp step = 100
2600
Start running job (temp, id) 2600 1000 ...
Using closest available scale or default: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 4588.087400
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 1632.945840
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 12288.345120
New scale = 1.0650000000000004
==============================
Iteration 2
Current scale = 1.0650000000000004
Pressure = -5754.128459
Step reduced to 0.005
New scale = 1.0600000000000005
==============================
Iteration 3
Current scale = 1.0600000000000005
Pressure = -806.996707
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0600000000000005
==============================
Iteration 1
Current scale = 1.0600000000000005
Pressure = 4091.080220
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 8
Adaptive temp step = 100
2400
Start running job (temp, id) 2400 1400 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 343.699890
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = -894.252858
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 249.887650
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0550000000000004
==============================
Iteration 1
Current scale = 1.0550000000000004
Pressure = 2950.583440
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
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 | 6 | 2 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2499.86 K
Uncertainty = 91.33 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2499.5098997500972 91.674637025722987
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 6 2 8
2600 1 3 4
2800 0 4 4
current fit
1 2499.5098997500972 91.674637025722987
possibilities:
current fit
1 2499.4200088284392 91.391028654750869
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 -8.248533 0.128346 999.176282 17.274202 1096.226789 -0.00000025 down 1.590e-07
1500/1 -8.156675 0.195584 1522.619140 17.874334 838.805588 -0.00000670 down 9.350e-08
2000/1 -7.980097 0.254399 1980.496095 19.457179 -766.725238 0.00000464 up 4.950e-07
2000/2 -7.992990 0.257124 2001.704840 19.180079 390.438952 -0.00000329 down 3.340e-07
2000/3 -7.982566 0.257188 2002.204190 19.391811 -2237.012145 0.00000112 up 7.370e-07
2000/4 -7.980576 0.257829 2007.198005 19.349277 -1824.210881 0.00000221 up 8.360e-07
2400/1 -7.894444 0.309097 2406.320600 20.325969 955.535592 0.00000436 up 1.610e-06
2400/2 -7.899942 0.315320 2454.763740 20.070239 -4123.284285 -0.00000122 down 4.090e-07
2400/3 -7.891022 0.309672 2410.794375 19.999501 1448.758604 0.00000105 up 1.980e-06
2400/4 -7.900633 0.307764 2395.943405 20.144326 3887.496788 0.00000164 up 1.220e-05
2400/5 -7.898141 0.310205 2414.944230 20.094474 -254.848196 0.00000271 up 1.240e-07
2400/6 -7.895681 0.308409 2400.964085 19.935368 4073.467832 0.00000354 up 5.360e-07
2400/7 -7.890795 0.306094 2382.941715 20.080128 3206.442121 0.00000402 up 1.100e-07
2400/8 -7.870999 0.306980 2389.835850 20.317400 2128.157275 0.00000569 up 1.930e-05
2600/1 -7.835713 0.331972 2584.400390 20.478575 5522.802432 0.00000681 up 3.840e-06
2600/2 -7.850353 0.333642 2597.398295 20.374387 -2695.360772 0.00000399 up 3.700e-07
2600/3 -7.820128 0.328742 2559.256640 20.481941 13764.816975 0.00000824 up 2.500e-05
2600/4 -7.833314 0.327030 2545.925665 20.535269 5021.488126 0.00000440 up 1.300e-05
2800/1 -7.747260 0.355022 2763.847080 21.017234 9860.989421 0.00001089 up 4.530e-05
2800/2 -7.762605 0.355357 2766.450645 21.055308 7266.028520 0.00001269 up 6.030e-05
2800/3 -7.761880 0.357497 2783.114685 21.051493 10950.451010 0.00001052 up 9.430e-05
2800/4 -7.782783 0.368085 2865.541755 21.092592 4555.950141 0.00000374 up 4.030e-05
500/1 -8.317117 0.064018 498.377394 16.887752 -989.154320 0.00000024 up 1.500e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 14
liquid = 9
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 | 6 | 2 | 8
2600 | 1 | 3 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2499.65 K
Uncertainty = 91.22 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b1bc56db-e535-4228-b574-a3c4a4cc3910/La2O3/Dir_lammps/cost_table.out
Collected 67 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 67
Total wall time = 31:39:59
Total seconds = 113999
Total GPU hours = 31.67
====================================
=== PBE correction ===
N rows with PBE energy = 12
MT_LMP = 2499.650783583716
STD_LMP = 91.2160742356598
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -7.88764554
PBE_energy_eV_per_atom = -7.88473176
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -7.83688500
PBE_energy_eV_per_atom = -7.83419965
DH_LMP_raw_PBE = 0.05076054 eV/atom
DH_LMP_PBE = 0.02677132 eV/atom
DH_PBE = 0.02654289 eV/atom
Cp_solid_PBE = 2.38205188e-04 eV/atom/K
Cp_liquid_PBE = 2.86558984e-04 eV/atom/K
Cp_avg_PBE = 2.62382086e-04 eV/atom/K
DeltaT_PBE = 91.43 K
DH_raw_PBE = 0.05053211 eV/atom
MT_PBE = 2478.32270971 K
La2 O3 1.0 3.9307784799999999 0.0000000000000000 0.0000000000000000 -1.9653892399999999 3.4041526300000000 0.0000000000000000 -0.0000000000000000 0.0000000000000000 6.1119535200000001 La O 2 3 direct 0.6666670000000000 0.3333330000000000 0.7537643200000000 La 0.3333330000000000 0.6666670000000000 0.2462356800000000 La 0.6666670000000000 0.3333330000000000 0.3541093500000000 O 0.3333330000000000 0.6666670000000000 0.6458906500000000 O -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 O
No output files have been received yet.