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 -10.090083280000000
-7.9809613199999996 8.2940572399999990 0.0000000000000000
7.9809643799999996 8.2940572899999996 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
10.090 11.510 11.510 87.796 90.000 90.000
In UNIT-cell, number of atoms: 2 total: 2
Inverse Matrix is:
0.0000000000000000 -6.2649082686445978E-002 6.2649082308771448E-002
0.0000000000000000 6.0284138374959308E-002 6.0284115261278477E-002
-9.9107209747430355E-002 0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 60 total: 60
POSCAR_STRCT atoms = 60
Accepted radius = 11 with 60 atoms
====================================================================================================
/projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps
['Hf']
elements: ['Hf']
counts: [60]
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 = 754.723735
Converged!
Now running full trajectory...
Completed!
==============================
1000
Start running job (temp, id) 1000 1000 ...
Using closest available scale or default: 1.0
==============================
Iteration 1
Current scale = 1.0
Pressure = 12002.024280
New scale = 1.01
==============================
Iteration 2
Current scale = 1.01
Pressure = -17357.783500
Step reduced to 0.005
New scale = 1.0050000000000001
==============================
Iteration 3
Current scale = 1.0050000000000001
Pressure = -3186.203654
Converged!
Now running full trajectory...
Completed!
==============================
1500
Start running job (temp, id) 1500 1000 ...
Using closest available scale or default: 1.0050000000000001
==============================
Iteration 1
Current scale = 1.0050000000000001
Pressure = 20551.142300
New scale = 1.0150000000000001
==============================
Iteration 2
Current scale = 1.0150000000000001
Pressure = -6050.068510
Step reduced to 0.005
New scale = 1.0100000000000002
==============================
Iteration 3
Current scale = 1.0100000000000002
Pressure = 6682.308230
Step reduced to 0.0025
New scale = 1.0125000000000002
==============================
Iteration 4
Current scale = 1.0125000000000002
Pressure = 160.915175
Converged!
Now running full trajectory...
Completed!
==============================
2000
Start running job (temp, id) 2000 1000 ...
Using closest available scale or default: 1.0125000000000002
==============================
Iteration 1
Current scale = 1.0125000000000002
Pressure = 16439.383740
New scale = 1.0225000000000002
==============================
Iteration 2
Current scale = 1.0225000000000002
Pressure = -7467.249060
Step reduced to 0.005
New scale = 1.0175000000000003
==============================
Iteration 3
Current scale = 1.0175000000000003
Pressure = 4286.043499
Converged!
Now running full trajectory...
Completed!
==============================
500, 500, 1
Adaptive temp step = 100
500
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/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 = 6609.81 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.2016532391508
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 23321.725100
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = 763.539895
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/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 = 10800.18 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2050.4090095999995 10821.025002354128
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 5639.748630
New scale = 1.0275000000000003
==============================
Iteration 2
Current scale = 1.0275000000000003
Pressure = -16749.639100
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 3
Current scale = 1.0225000000000004
Pressure = -5917.542380
New scale = 1.0175000000000005
==============================
Iteration 4
Current scale = 1.0175000000000005
Pressure = 5639.748630
Step reduced to 0.0025
New scale = 1.0200000000000005
==============================
Iteration 5
Current scale = 1.0200000000000005
Pressure = -157.004108
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/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 = 10833.13 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2049.8939384000000 10867.346938494755
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: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 2643.874984
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1200 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = 632.038703
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2000 1300 ...
Using scale from current temperature folder: 1.0175000000000003
==============================
Iteration 1
Current scale = 1.0175000000000003
Pressure = -1393.125693
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: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 3970.805131
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1200 ...
Using scale from current temperature folder: 1.0200000000000005
==============================
Iteration 1
Current scale = 1.0200000000000005
Pressure = 10080.624160
New scale = 1.0300000000000005
==============================
Iteration 2
Current scale = 1.0300000000000005
Pressure = -11361.305060
Step reduced to 0.005
New scale = 1.0250000000000006
==============================
Iteration 3
Current scale = 1.0250000000000006
Pressure = -909.845081
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -3520.046395
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out
Collected 12 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 3
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 | 2 | 2 | 4
2800 | 0 | 1 | 1
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2405.01 K
Uncertainty = 9727.71 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2405.0110374152005 9733.6262092551860
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
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
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 2400.0000000000000 K
next job: 4 MD duplicate(s) at 2800.0000000000000 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
Start running job (temp, id) 2800 1100 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -3312.934180
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1200 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -3870.045638
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2800 1300 ...
Using scale from current temperature folder: 1.0275000000000003
==============================
Iteration 1
Current scale = 1.0275000000000003
Pressure = -7327.205160
Step reduced to 0.005
New scale = 1.0225000000000004
==============================
Iteration 2
Current scale = 1.0225000000000004
Pressure = 3561.691210
Converged!
Now running full trajectory...
Completed!
==============================
2400, 2400, 4
Adaptive temp step = 100
2400
2800, 2800, 4
Adaptive temp step = 100
2800
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out
Collected 15 folders
Wrote phase_pred.csv
Label counts:
solid = 9
liquid = 6
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 | 2 | 2 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2411.20 K
Uncertainty = 150.87 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2412.4748091436782 153.00395601660620
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 2 2 4
2800 0 4 4
current fit
1 2412.4748091436782 153.00395601660620
possibilities:
current fit
0 2412.4748091436782 153.00395601660620
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -815.335272
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1100 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 468.260755
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1200 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -2332.473760
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2600 1300 ...
Using scale from current temperature folder: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = 1807.168795
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: 1.0250000000000006
==============================
Iteration 1
Current scale = 1.0250000000000006
Pressure = -6917.329487
Step reduced to 0.005
New scale = 1.0200000000000007
==============================
Iteration 2
Current scale = 1.0200000000000007
Pressure = 3942.693253
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1500 ...
Using scale from current temperature folder: 1.0200000000000007
==============================
Iteration 1
Current scale = 1.0200000000000007
Pressure = 5234.326478
New scale = 1.0300000000000007
==============================
Iteration 2
Current scale = 1.0300000000000007
Pressure = -16867.757440
Step reduced to 0.005
New scale = 1.0250000000000008
==============================
Iteration 3
Current scale = 1.0250000000000008
Pressure = -5964.745270
New scale = 1.020000000000001
==============================
Iteration 4
Current scale = 1.020000000000001
Pressure = 5234.326489
Step reduced to 0.0025
New scale = 1.0225000000000009
==============================
Iteration 5
Current scale = 1.0225000000000009
Pressure = -375.471612
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1600 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = 499.824472
Converged!
Now running full trajectory...
Completed!
==============================
Start running job (temp, id) 2400 1700 ...
Using scale from current temperature folder: 1.0225000000000009
==============================
Iteration 1
Current scale = 1.0225000000000009
Pressure = -2003.661106
Converged!
Now running full trajectory...
Completed!
==============================
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
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 | 5 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2346.70 K
Uncertainty = 75.20 K
====================================
jobs_to_run.out Jobs completed
=== running MPFit ===
Melting temperature and std error: 2346.2093971508075 75.696088935360180
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 4 0 4
2400 3 5 8
2600 0 4 4
2800 0 4 4
current fit
1 2346.2093971508075 75.696088935360180
possibilities:
current fit
0 2346.2093971508075 75.696088935360180
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 -9.824424 0.128700 1004.032859 22.994991 -1955.469113 0.00000027 up 4.780e-08
1500/1 -9.749733 0.193867 1512.424250 23.188793 773.542832 -0.00000017 down 1.650e-07
2000/1 -9.643191 0.260279 2030.530405 23.571103 1683.358518 -0.00001798 down 9.190e-08
2000/2 -9.653429 0.258584 2017.307090 23.430359 6059.882770 -0.00000513 down 1.850e-07
2000/3 -9.648059 0.253088 1974.429620 23.410329 7851.928040 -0.00000177 down 4.870e-07
2000/4 -9.650718 0.255354 1992.104790 23.433127 5941.386410 -0.00000496 down 2.520e-10
2400/1 -9.419150 0.308720 2408.431945 24.650370 -5271.603529 -0.00000216 down 2.220e-05
2400/2 -9.589305 0.307580 2399.540765 23.828488 304.245052 -0.00001437 down 2.930e-07
2400/3 -9.403180 0.307665 2400.202445 24.463504 584.582709 0.00000343 up 3.460e-05
2400/4 -9.572516 0.308808 2409.116910 23.828951 2041.118812 -0.00001296 down 6.670e-08
2400/5 -9.430196 0.303002 2363.826625 24.435310 -1477.532233 0.00000837 up 1.700e-05
2400/6 -9.399098 0.306445 2390.682500 24.542077 -1914.479771 0.00000813 up 2.150e-05
2400/7 -9.576429 0.303263 2365.860540 23.746336 5551.202077 -0.00000704 down 1.860e-06
2400/8 -9.451071 0.307442 2398.465090 24.523781 -6961.389975 -0.00000845 down 6.570e-06
2600/1 -9.391031 0.332201 2591.613735 24.432362 4810.452532 0.00000879 up 1.540e-05
2600/2 -9.370073 0.329385 2569.645525 24.724104 -1863.465189 0.00000281 up 3.680e-05
2600/3 -9.400523 0.333457 2601.415320 24.647349 -2567.047978 -0.00000031 down 2.960e-05
2600/4 -9.388229 0.329101 2567.430950 24.642846 -712.560804 0.00000008 up 3.810e-05
2800/1 -9.339245 0.360036 2808.769600 24.980994 -4654.851596 -0.00000164 down 4.880e-05
2800/2 -9.329985 0.358064 2793.384590 24.884202 -1708.241655 0.00000413 up 4.220e-05
2800/3 -9.334590 0.352037 2746.364280 24.768598 2181.072605 0.00000838 up 5.430e-05
2800/4 -9.330132 0.355354 2772.239345 25.013127 -3904.818147 0.00000753 up 4.780e-05
500/1 -9.891847 0.064507 503.242704 22.709236 303.020738 -0.00000012 down 1.690e-08
======================================================================================================================================================
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.csv
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/summary.out
Collected 23 folders
Wrote phase_pred.csv
Label counts:
solid = 10
liquid = 13
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 | 5 | 8
2600 | 0 | 4 | 4
2800 | 0 | 4 | 4
---------------------------------------------
====================================
Melting Point Fit (MPFit)
====================================
Tm = 2346.41 K
Uncertainty = 75.31 K
====================================
Wrote /projects/bhin/hqj/sluschi_auto/b4e32bd6-3817-4843-8e70-a413ea001819/Hf2/Dir_lammps/cost_table.out
Collected 66 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 23
Total log files (incl. subruns) = 66
Total wall time = 22:06:24
Total seconds = 79584
Total GPU hours = 22.11
====================================
=== PBE correction ===
N rows with PBE energy = 8
MT_LMP = 2346.4134012998406
STD_LMP = 75.31428195370731
SOLID (PBE present only):
lammps_poteng_eV_per_atom = -9.58056139
PBE_energy_eV_per_atom = -12.42052679
LIQUID (PBE present only):
lammps_poteng_eV_per_atom = -9.42566783
PBE_energy_eV_per_atom = -12.26479375
DH_LMP_raw_PBE = 0.15489356 eV/atom
DH_LMP_PBE = 0.15489356 eV/atom
DH_PBE = 0.15573304 eV/atom
Cp_solid_PBE = 1.67606061e-04 eV/atom/K
Cp_liquid_PBE = 2.79358125e-04 eV/atom/K
Cp_avg_PBE = 2.23482093e-04 eV/atom/K
DeltaT_PBE = 0.00 K
DH_raw_PBE = 0.15573304 eV/atom
MT_PBE = 2359.13036257 K
Hf2 1.0 3.1923851399999998 0.0000000100000000 -0.0000000000000000 -1.5961920599999999 2.7646857499999999 0.0000000000000000 -0.0000000000000000 0.0000000000000000 5.0450416400000000 Hf 2 direct 0.3333330000000000 0.6666670000000000 0.2500000000000000 Hf 0.6666670000000000 0.3333330000000000 0.7500000000000000 Hf
No output files have been received yet.