Melting Temperature Fit
Download MPFit Figure
| Method / sample set | ΔH | ΔS estimate |
|---|---|---|
| uMLIP (PBE sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| PBE |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| uMLIP (R2SCAN sample set) |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
| R2SCAN |
— eV/atom
— kJ/mol of atoms
|
—
eV/(atom K)
— J/(mol of atoms K)
|
ΔH is the liquid-minus-solid value reported by the existing correction workflow. Each uMLIP row uses the sample set matched to that DFT method. Uncertainties are standard errors; — means unavailable.
ΔS is estimated as ΔHuMLIP/Tm,uMLIP. Its propagated uncertainty assumes these two quantities are independent. The current PBE/R2SCAN correction inherits this entropy estimate; it is not an independently calculated DFT entropy.
| Sample set | Cp,solid | Cp,liquid |
|---|---|---|
| uMLIP (PBE sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
| uMLIP (R2SCAN sample set) |
— J/(mol of atoms K)
— eV/(atom K)
|
— J/(mol of atoms K)
— eV/(atom K)
|
Values reported in SLUSCHI.out by the correction workflow. These are uMLIP potential-energy–temperature slopes for the PBE/R2SCAN sample sets, not full thermodynamic heat capacities or independent DFT heat capacities. The workflow may substitute the other phase's slope when one is unavailable. Uncertainties are not reported; — means unavailable.
| Vsolid [ų/atom] | Vliquid [ų/atom] | ΔV [ų/atom] |
|---|---|---|
| 17.0333 ± 0.16 | 17.4573 ± 0.0886 | 0.423945 ± 0.188 |
=======================================================================================================
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 13.867852839999999
4.9926472100000003 9.9852944200000007 0.0000000000000000
-9.9852944200000007 4.9926472100000003 0.0000000000000000
|a|,|b|,|c|,theta(bc),theta(ac),theta(ab):
13.868 11.164 11.164 90.000 90.000 90.000
In UNIT-cell, number of atoms: 4 8 total: 12
Inverse Matrix is:
0.0000000000000000 4.0058908949026265E-002 -8.0117817898052529E-002
-0.0000000000000000 8.0117817898052529E-002 4.0058908949026265E-002
7.2109216295952572E-002 -0.0000000000000000 0.0000000000000000
In SUPER-cell, number of atoms: 40 80 total: 120
POSCAR_STRCT atoms = 120
Accepted radius = 11 with 120 atoms
====================================================================================================
=== SLUSCHI fit-first-1-guard1; source: /u/hqj/sluschi-up/src ===
/projects/bhin/hqj/sluschi_auto/f743b40e-790d-41a8-82f8-51cfd4eab7a1/Si4O8/Dir_lammps
['Si', 'O']
elements: ['Si', 'O']
counts: [40, 80]
solid atom IDs: 1:120
liquid atom IDs: 121:240
Original Tm = 1000.0
New temp = 500
New temp_end = 2000
500, 2000, 1
Adaptive temp step = 500
500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 500/1, step_param=3000
Pressure trial 1: scale=1.0
Pressure = 19103.782
Pressure trial 2: scale=1.01
Pressure = 9014.13849
Pressure trial 3: scale=1.02
Pressure = 2620.83705
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1000/1, step_param=3000
Pressure trial 1: scale=1.02
Pressure = -7794.266397
Pressure trial 2: scale=1.0150000000000001
Pressure = 2458.008853
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 1500/1, step_param=3000
Pressure trial 1: scale=1.0150000000000001
Pressure = 6936.15899
Pressure trial 2: scale=1.0250000000000001
Pressure = -6493.828119
Pressure trial 3: scale=1.0200000000000002
Pressure = 2998.66374
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2000/1, step_param=3000
Pressure trial 1: scale=1.0200000000000002
Pressure = 8150.99558
Pressure trial 2: scale=1.0300000000000002
Pressure = -1694.92326
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
500, 500, 1
Adaptive temp step = 100
500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1000, 1000, 1
Adaptive temp step = 100
1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
1500, 1500, 1
Adaptive temp step = 100
1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
2000, 2000, 1
Adaptive temp step = 100
2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 4 trajectories
Wrote phase_pred.csv: {'solid': 4}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2044.9288524999999 6611.3859061519088
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 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 2800/1, step_param=3000
Pressure trial 1: scale=1.0300000000000002
Pressure = 10258.58468
Pressure trial 2: scale=1.0400000000000003
Pressure = 1242.02656
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 5 trajectories
Wrote phase_pred.csv: {'solid': 5}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 2859.9890240000004 9763.8848701062761
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3600.0 K
3600, 3600, 1
Adaptive temp step = 100
3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/1, step_param=3000
Pressure trial 1: scale=1.0400000000000003
Pressure = 7962.05113
Pressure trial 2: scale=1.0500000000000003
Pressure = 2290.7207
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 6 trajectories
Wrote phase_pred.csv: {'solid': 6}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3687.3237335999997 12739.239675580275
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4400.0 K
4400, 4400, 1
Adaptive temp step = 100
4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4400/1, step_param=3000
Pressure trial 1: scale=1.0500000000000003
Pressure = -1006.58242
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD.
Wrote summary.csv and summary.out for 7 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 1}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
FIT NOW: reporting the partial batch before further MD.
=== running MPFit ===
Melting temperature and std error: 3690.3093469999999 17732.888841732718
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 4000.0000000000000 K
4000, 4000, 1
Adaptive temp step = 100
4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/1, step_param=3000
Pressure trial 1: scale=1.0500000000000003
Pressure = 12508.6873
Pressure trial 2: scale=1.0600000000000003
Pressure = -1209.568614
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 8 trajectories
Wrote phase_pred.csv: {'solid': 6, 'liquid': 2}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3712.0509952000002 17733.282719125524
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 1 0 1
4000 0 1 1
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3600.0000000000000 K
next job: 4 MD duplicate(s) at 4000.0000000000000 K
3600, 3600, 4
Adaptive temp step = 100
3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/2, step_param=3100
Pressure trial 1: scale=1.0500000000000003
Pressure = 8172.39937
Pressure trial 2: scale=1.0600000000000003
Pressure = -579.151063
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/3, step_param=3200
Pressure trial 1: scale=1.0600000000000003
Pressure = -2000.39049
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3600/4, step_param=3300
Pressure trial 1: scale=1.0600000000000003
Pressure = 8860.72729
Pressure trial 2: scale=1.0700000000000003
Pressure = 3910.26548
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
4000, 4000, 4
Adaptive temp step = 100
4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/2, step_param=3100
Pressure trial 1: scale=1.0600000000000003
Pressure = -5123.884918
Pressure trial 2: scale=1.0550000000000004
Pressure = 9745.83954
Pressure trial 3: scale=1.0575000000000003
Pressure = 5660.45364
Pressure trial 4: scale=1.0600000000000003
Pressure = 5859.096389
Pressure trial 5: scale=1.0625000000000002
Pressure = 675.518089
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/3, step_param=3200
Pressure trial 1: scale=1.0625000000000002
Pressure = 2163.94718
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 4000/4, step_param=3300
Pressure trial 1: scale=1.0625000000000002
Pressure = 3489.47134
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: liquid
4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 14 trajectories
Wrote phase_pred.csv: {'solid': 7, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3461.8101978142995 429.92466693447466
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3600 2 2 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 1 MD duplicate(s) at 3200.0000000000000 K
next job: 1 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 1
Adaptive temp step = 100
3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/1, step_param=3000
Pressure trial 1: scale=1.0700000000000003
Pressure = -6882.923857
Pressure trial 2: scale=1.0650000000000004
Pressure = -9661.50831
Pressure trial 3: scale=1.0600000000000005
Pressure = -8856.756068
Pressure trial 4: scale=1.0550000000000006
Pressure = -10567.291761
Pressure trial 5: scale=1.0500000000000007
Pressure = -3107.728582
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
3200, 3200, 1
Adaptive temp step = 100
3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 15 trajectories
Wrote phase_pred.csv: {'solid': 8, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3533.9821566799892 260.32078331309111
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 1 0 1
3600 2 2 4
4000 0 4 4
4400 0 1 1
=== Find next job to run ===
next job: 4 MD duplicate(s) at 3200.0000000000000 K
next job: 4 MD duplicate(s) at 3200.0000000000000 K
3200, 3200, 4
Adaptive temp step = 100
3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/2, step_param=3100
Pressure trial 1: scale=1.0500000000000007
Pressure = 2550.35276
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/3, step_param=3200
Pressure trial 1: scale=1.0500000000000007
Pressure = -758.483607
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts
Starting NEW trajectory 3200/4, step_param=3300
Pressure trial 1: scale=1.0500000000000007
Pressure = -1116.10391
Production: at most 8 blocks of 10000 steps, including the first
Completed! Phase: solid
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
3200, 3200, 4
Adaptive temp step = 100
3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
=== running MPFit ===
Melting temperature and std error: 3598.8910402651472 113.60490691037181
500 1 0 1
1000 1 0 1
1500 1 0 1
2000 1 0 1
2800 1 0 1
3200 4 0 4
3600 2 2 4
4000 0 4 4
4400 0 1 1
current fit
1 3598.8910402651472 113.60490691037181
possibilities:
current fit
0 3598.8910402651472 113.60490691037181
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 phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check
1000/1 -7.662054 0.128505 998.317455 15.996320 -6486.536515 -0.00000107 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 13100 RESOLVED
1500/1 -7.591363 0.193936 1506.629215 15.420650 -2600.846447 -0.00000435 down 2.39860970e-08 P1 (1) solid solid solid 1.31452777e-07 0.00000000e+00 Both original halves agree 13100 RESOLVED
2000/1 -7.561259 0.259688 2017.440610 16.262449 -4275.183334 -0.00000312 down 6.94072222e-07 P1 (1) solid solid solid 4.09710461e-08 1.30117204e-06 Both original halves agree 13100 RESOLVED
2800/1 -7.385836 0.363191 2821.520630 16.687246 -2677.179671 -0.00001099 down 3.15946153e-07 P1 (1) solid solid solid 1.83493088e-07 4.48399217e-07 Both original halves agree 13100 RESOLVED
3200/1 -7.322330 0.411540 3197.136665 16.720253 -4207.488300 -0.00001498 down 0.00000000e+00 P1 (1) solid solid solid 1.45012756e-06 0.00000000e+00 Both original halves agree 13100 RESOLVED
3200/2 -7.369886 0.413792 3214.632310 16.767186 -2300.730905 -0.00002434 down 1.17073997e-06 P1 (1) solid solid solid 2.40804606e-07 1.36232479e-06 Both original halves agree 13200 RESOLVED
3200/3 -7.326057 0.409956 3184.829370 17.236542 -3720.605844 -0.00002520 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 3.82901667e-07 Both original halves agree 13300 RESOLVED
3200/4 -7.385238 0.418118 3248.237085 16.421209 4554.185814 -0.00000161 down 1.80454965e-07 P1 (1) solid solid solid 5.01642194e-09 3.55893509e-07 Both original halves agree 33400 RESOLVED
3600/1 -7.266675 0.456732 3548.220625 17.343487 -5352.570655 -0.00000837 down 0.00000000e+00 P1 (1) solid solid solid 1.80197644e-06 0.00000000e+00 Both original halves agree 23100 RESOLVED
3600/2 -7.313414 0.468690 3641.115315 17.174953 8595.139092 -0.00000740 down 1.06702357e-06 P1 (1) solid solid solid 1.05499705e-06 1.07905010e-06 Both original halves agree 33200 RESOLVED
3600/3 -7.222004 0.458985 3565.719120 17.315081 4761.395761 -0.00002229 down 1.17534618e-05 P1 (1) liquid liquid liquid 1.27675272e-05 1.07393964e-05 Both original halves agree 13300 RESOLVED
3600/4 -7.213815 0.462100 3589.919385 17.458512 7831.721261 -0.00000618 down 1.23732556e-05 P1 (1) liquid liquid liquid 1.14862504e-05 1.31504789e-05 Both original halves agree 33400 RESOLVED
4000/1 -7.134293 0.520511 4043.700940 17.371292 -2042.153690 -0.00002222 down 3.28492249e-05 P1 (1) liquid liquid liquid 2.11147704e-05 4.45836794e-05 Both original halves agree 13100 RESOLVED
4000/2 -7.048113 0.516054 4009.072325 17.469959 -1945.101700 -0.00000452 down 2.90281037e-05 P1 (1) liquid liquid liquid 2.62414807e-05 2.64004820e-05 Both original halves agree 13200 RESOLVED
4000/3 -7.100323 0.520866 4046.451730 17.606032 8584.971340 -0.00001588 down 2.41237937e-05 P1 (1) liquid liquid liquid 1.34144455e-05 3.48331418e-05 Both original halves agree 13300 RESOLVED
4000/4 -7.073690 0.520400 4042.835780 17.394899 6301.728262 -0.00001471 down 4.51070430e-05 P1 (1) liquid liquid liquid 3.97864330e-05 4.23909392e-05 Both original halves agree 13400 RESOLVED
4400/1 -6.948321 0.561262 4360.279135 17.182747 1772.552295 -0.00001213 down 3.29338922e-05 P1 (1) liquid liquid liquid 2.37718451e-05 4.20959393e-05 Both original halves agree 13100 RESOLVED
500/1 -7.843742 0.065127 505.953265 16.051339 -2160.649353 0.00000023 up 1.36258089e-07 P1 (1) solid solid solid 0.00000000e+00 2.98435524e-07 Both original halves agree 13100 RESOLVED
======================================================================================================================================================
Wrote summary.csv and summary.out for 18 trajectories
Wrote phase_pred.csv: {'solid': 11, 'liquid': 7}
Wrote jobs_results.out (weighted counts); 0 unresolved trajectories
Wrote /projects/bhin/hqj/sluschi_auto/f743b40e-790d-41a8-82f8-51cfd4eab7a1/Si4O8/Dir_lammps/cost_table.out
Collected 55 log files
====================================
Computational cost summary:
Number of trajectories (temp/id) = 18
Total log files (incl. subruns) = 55
Total wall time = 4:16:17
Total seconds = 15377
Total GPU hours = 4.27
====================================
=== DFT corrections begin ===
=== PBE correction ===
PBE_METHOD = Unknown
N rows with PBE energy = 0
MT_LMP = 3598.8910402651472
STD_LMP = 113.60490691037181
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 = 3598.8910402651472
STD_LMP = 113.60490691037181
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 ===
Si4 O8 1.0 4.9926472100000003 0.0000000000000000 0.0000000000000000 -0.0000000000000000 4.9926472100000003 -0.0000000000000000 0.0000000000000000 0.0000000000000000 6.9339264199999997 Si O 4 8 direct 0.6986584000000000 0.6986584000000000 0.5000000000000000 Si 0.8013416000000000 0.1986584000000000 0.7500000000000000 Si 0.1986584000000000 0.8013416000000000 0.2500000000000000 Si 0.3013416000000000 0.3013416000000000 -0.0000000000000000 Si 0.8935685900000000 0.7613864500000000 0.3201084900000000 O 0.1064314100000000 0.2386135500000000 0.8201084900000000 O 0.7613864500000000 0.8935685900000000 0.6798915100000000 O 0.2613854500000000 0.6064314100000000 0.0701084900000000 O 0.2386135500000000 0.1064314100000000 0.1798915100000000 O 0.3935685900000000 0.7386135500000000 0.4298915100000000 O 0.6064314100000000 0.2613854500000000 0.9298915100000000 O 0.7386135500000000 0.3935685900000000 0.5701084900000000 O
No output files have been received yet.