[QE-users] Issue with Convergence in Geometry Optimization of LiCoO2 (104) Slab

启明 via users Thu, 13 Jun 2024 00:25:10 -0700

Dear QE Members,

I am currently using Quantum ESPRESSO version 7.1 to perform a geometry 
optimization of a LiCoO2 (104) slab model. However, I have encountered an issue 
where the estimated SCF accuracy remains very high, showing no signs of 
convergence. I am seeking your guidance on how to address this problem.


Below are the specifics of my setup:

Pseudopotentials: SSSP Efficiency PBEsol (version 1.3)

Hubbard + U: U value of 3.3 for Co 3d orbitals

Spin polarization: Enabled with initial magnetic moments set to 0.2 for Co, and 
0 for O and Li

The accuracy come up:

grep accuracy relax.out&nbsp;

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;683.99313863 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1680.23833423 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;799.10032407 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;746.06503493 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;281.54176786 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
64.64948181 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
60.47253139 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;115.57632076 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
64.32250282 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
73.71204719 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;136.43584529 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;181.45145976 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;125.54931564 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
40.13484530 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
34.47801532 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
19.49622999 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
36.99664038 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
75.11785795 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;9.34806434 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;2.68862668 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
76.34329018 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
71.15638347 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
38.00375171 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
10.85663187 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;9.25791794 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
32.74657553 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
42.10644322 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
99.18515733 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;8.96791200 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;3.33933862 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
64.50276468 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
77.14021391 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
21.39675280 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;4.59986129 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;6.20430812 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
31.11556726 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
17.93391318 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
56.23395226 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;4.69238775 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;9.43424217 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
22.30637447 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
43.61667029 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
20.29777859 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;4.18054308 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
17.41831504 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
27.06084966 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
18.05610636 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
38.30874640 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;8.85811316 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;9.99845338 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
14.80069893 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
12.76076564 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
20.69831668 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
&nbsp;9.92931561 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
11.52763961 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
17.08683439 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
16.95894682 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
32.81243750 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
23.68890597 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
15.93501944 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
12.35943929 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
25.82315448 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
26.53564044 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
15.94907467 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
22.26213170 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
39.36701131 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
19.26801811 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
42.31712047 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
28.77302789 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
21.18496012 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
26.51772646 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
37.82529292 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
37.93008390 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
27.69194003 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
30.63391266 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
63.35358906 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
24.51593516 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
46.16879580 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
35.08776261 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
35.85001745 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
40.60505381 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
43.25539078 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
58.48531068 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
38.42813819 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
52.16325081 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
78.17054264 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
39.65407948 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
48.44000614 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
40.94869183 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
50.50554725 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
53.04918762 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
51.51624204 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
71.79239246 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
57.16408136 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
70.77512643 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
82.39311772 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
47.21134393 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
61.14234864 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
84.07552386 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
68.54949446 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
49.19882652 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
59.08553254 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
73.60116795 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
72.80042313 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
80.71481254 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;173.13626703 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
93.12086554 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
74.53717509 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
95.27952209 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
94.53439662 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
74.80852985 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; &nbsp; 
93.94226665 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;114.45525763 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;129.94784525 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;131.40578001 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;400.27633782 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;119.82788722 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;103.10113765 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;144.37622646 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;109.73049481 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;148.96128466 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;143.98651344 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;192.43060660 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;191.56184198 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;169.17731433 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;304.05230369 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;140.76824567 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;157.24628398 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;186.94267433 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;158.00480182 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;280.02221561 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;200.93487293 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;220.40826043 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;241.87410758 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;160.06804495 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;527.95092423 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;210.72278596 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;216.01181815 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;214.91098389 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;204.70871263 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;311.07227117 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;202.33024312 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;333.67535135 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;322.16730090 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;225.05006539 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;647.26498777 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;229.73183518 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;278.94051246 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;232.13428982 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;216.93729763 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;329.85455627 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;348.85379837 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;436.14291079 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;411.03140031 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;247.94775732 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;777.10225610 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;323.15987620 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;362.05040560 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;265.68081167 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;247.76620172 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;578.62357403 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;445.48964737 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;474.06748855 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;502.49726461 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;344.71115003 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;960.30796258 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;424.28491326 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;568.69476792 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;336.20478177 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;306.50022518 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;879.31495025 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;460.86452135 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;543.21107503 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;591.39966602 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;434.25208728 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1066.02762422 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;461.06020051 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;689.61337484 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;418.80026034 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;441.23365054 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;812.46278071 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;550.03508926 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;685.07887350 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;687.87109739 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;588.09769499 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1155.65804999 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;572.32548196 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;696.81204270 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;560.24446514 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;541.64701209 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1054.46142958 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;695.66229622 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;765.93198248 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;789.43714203 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;878.09577798 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1213.21844860 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;674.84718384 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;801.73318054 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;627.13773544 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;557.18316366 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1190.28215424 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;809.20724445 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;863.45836431 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;822.91828231 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;906.02578703 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1572.99803385 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;725.96369577 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;914.88117015 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;690.40848363 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;622.39720232 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1248.74622482 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;827.05349182 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;873.80979772 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;880.51909417 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;933.51501081 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1747.68943446 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;762.91837737 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1004.95482874 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;720.16800542 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;687.83350112 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1361.24275792 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;838.38510879 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;900.24916956 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;918.70477686 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;922.30924259 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
1775.29157581 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;776.10315076 Ry

&nbsp; &nbsp; &nbsp;estimated scf accuracy&nbsp; &nbsp; <&nbsp; &nbsp; 
&nbsp;991.09499489 Ry




The input file is:

&amp;CONTROL

&nbsp; calculation = 'relax'

&nbsp; etot_conv_thr = 1.6000000000d-04

&nbsp; forc_conv_thr = 1.0000000000d-04

&nbsp; outdir = './result/'

&nbsp; prefix = 'PBe_standard'

&nbsp; pseudo_dir = './'

&nbsp; tprnfor = .true.

&nbsp; tstress = .true.

&nbsp; verbosity = 'high'

/

&amp;SYSTEM

&nbsp; degauss =&nbsp; &nbsp;1.4699723600d-02

&nbsp; ecutrho =&nbsp; &nbsp;4.0000000000d+02

&nbsp; ecutwfc =&nbsp; &nbsp;5.0000000000d+01

&nbsp; ibrav = 0

&nbsp; nat = 128

&nbsp; nosym = .false.

&nbsp; tot_charge = 0

&nbsp; ntyp = 3

&nbsp; occupations = 'smearing'

&nbsp; smearing = 'cold'

&nbsp; nspin = 2

&nbsp; starting_magnetization(1) =&nbsp; &nbsp;0.2

&nbsp; starting_magnetization(2) =&nbsp; &nbsp;0

&nbsp; starting_magnetization(3) =&nbsp; &nbsp;0

/

&amp;ELECTRONS

&nbsp; conv_thr =&nbsp; &nbsp;2.5600000000d-08

&nbsp; electron_maxstep = 300

&nbsp; mixing_beta =&nbsp; &nbsp;4.0000000000d-01

/

&amp;IONS

/

ATOMIC_SPECIES

Co&nbsp; &nbsp; &nbsp;58.933195 co_pbesol_v1.2.uspp.F.UPF

Li&nbsp; &nbsp; &nbsp;6.941 li_pbesol_v1.4.uspp.F.UPF

O&nbsp; &nbsp; &nbsp; 15.9994 O.pbesol-n-kjpaw_psl.0.1.UPF

ATOMIC_POSITIONS crystal

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1250000340&nbsp; &nbsp; &nbsp; 
&nbsp;0.1206433300&nbsp; &nbsp; &nbsp; &nbsp;0.0495329600&nbsp; &nbsp;      
0&nbsp; &nbsp;0&nbsp; &nbsp;0 

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6250000340&nbsp; &nbsp; &nbsp; 
&nbsp;0.1206433300&nbsp; &nbsp; &nbsp; &nbsp;0.0495329600&nbsp; &nbsp;      
0&nbsp; &nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1250000310&nbsp; &nbsp; &nbsp; 
&nbsp;0.6206445680&nbsp; &nbsp; &nbsp; &nbsp;0.0495330000&nbsp; &nbsp;      
0&nbsp; &nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6250000100&nbsp; &nbsp; &nbsp; 
&nbsp;0.6206445680&nbsp; &nbsp; &nbsp; &nbsp;0.0495330000&nbsp; &nbsp;      
0&nbsp; &nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3750000550&nbsp; &nbsp; &nbsp; 
&nbsp;0.1206443370&nbsp; &nbsp; &nbsp; &nbsp;0.0495330290&nbsp; &nbsp;      
0&nbsp; &nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8750000120&nbsp; &nbsp; &nbsp; 
&nbsp;0.1206443370&nbsp; &nbsp; &nbsp; &nbsp;0.0495330290   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3749999890&nbsp; &nbsp; &nbsp; 
&nbsp;0.6206433090&nbsp; &nbsp; &nbsp; &nbsp;0.0495329400   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8749999890&nbsp; &nbsp; &nbsp; 
&nbsp;0.6206433090&nbsp; &nbsp; &nbsp; &nbsp;0.0495329400   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1250000404&nbsp; &nbsp; &nbsp; 
&nbsp;0.3780295036&nbsp; &nbsp; &nbsp; &nbsp;0.2212546971   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6249998277&nbsp; &nbsp; &nbsp; 
&nbsp;0.3780295766&nbsp; &nbsp; &nbsp; &nbsp;0.2212545497   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1250000230&nbsp; &nbsp; &nbsp; 
&nbsp;0.8780293786&nbsp; &nbsp; &nbsp; &nbsp;0.2212547105   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6249997561&nbsp; &nbsp; &nbsp; 
&nbsp;0.8780296130&nbsp; &nbsp; &nbsp; &nbsp;0.2212546779   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3750000114&nbsp; &nbsp; &nbsp; 
&nbsp;0.3780296173&nbsp; &nbsp; &nbsp; &nbsp;0.2212546074   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8749999452&nbsp; &nbsp; &nbsp; 
&nbsp;0.3780295631&nbsp; &nbsp; &nbsp; &nbsp;0.2212546411   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3749999660&nbsp; &nbsp; &nbsp; 
&nbsp;0.8780295924&nbsp; &nbsp; &nbsp; &nbsp;0.2212545034   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8750000466&nbsp; &nbsp; &nbsp; 
&nbsp;0.8780295511&nbsp; &nbsp; &nbsp; &nbsp;0.2212542709   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2499999070&nbsp; &nbsp; &nbsp; 
&nbsp;0.2632379011&nbsp; &nbsp; &nbsp; &nbsp;0.3036281877   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7499998261&nbsp; &nbsp; &nbsp; 
&nbsp;0.2632377363&nbsp; &nbsp; &nbsp; &nbsp;0.3036282151   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2499998760&nbsp; &nbsp; &nbsp; 
&nbsp;0.7632365443&nbsp; &nbsp; &nbsp; &nbsp;0.3036283650   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7499998886&nbsp; &nbsp; &nbsp; 
&nbsp;0.7632367281&nbsp; &nbsp; &nbsp; &nbsp;0.3036281905   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000328&nbsp; &nbsp; &nbsp; 
&nbsp;0.2632371125&nbsp; &nbsp; &nbsp; &nbsp;0.3036282823   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9999994533&nbsp; &nbsp; &nbsp; 
&nbsp;0.2632369911&nbsp; &nbsp; &nbsp; &nbsp;0.3036280594   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000038&nbsp; &nbsp; &nbsp; 
&nbsp;0.7632375177&nbsp; &nbsp; &nbsp; &nbsp;0.3036284086   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9999994937&nbsp; &nbsp; &nbsp; 
&nbsp;0.7632373684&nbsp; &nbsp; &nbsp; &nbsp;0.3036282400   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.0043195900&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000020&nbsp; &nbsp; &nbsp; 
&nbsp;0.0043195900&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.5043195950&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670        0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4999999780&nbsp; &nbsp; &nbsp; 
&nbsp;0.5043195950&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2500000020&nbsp; &nbsp; &nbsp; 
&nbsp;0.0043195900&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7500000230&nbsp; &nbsp; &nbsp; 
&nbsp;0.0043195900&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2500000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.5043195950&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Li&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7500000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.5043195950&nbsp; &nbsp; &nbsp; &nbsp;0.1330254670   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2499996328&nbsp; &nbsp; &nbsp; 
&nbsp;0.0061052840&nbsp; &nbsp; &nbsp; &nbsp;0.2997086307   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7499995883&nbsp; &nbsp; &nbsp; 
&nbsp;0.0061053389&nbsp; &nbsp; &nbsp; &nbsp;0.2997085072   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2499997334&nbsp; &nbsp; &nbsp; 
&nbsp;0.5061052914&nbsp; &nbsp; &nbsp; &nbsp;0.2997089269   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7499996237&nbsp; &nbsp; &nbsp; 
&nbsp;0.5061052026&nbsp; &nbsp; &nbsp; &nbsp;0.2997087941   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4999998098&nbsp; &nbsp; &nbsp; 
&nbsp;0.0061056284&nbsp; &nbsp; &nbsp; &nbsp;0.2997084913   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9999994969&nbsp; &nbsp; &nbsp; 
&nbsp;0.0061053998&nbsp; &nbsp; &nbsp; &nbsp;0.2997083325   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4999999241&nbsp; &nbsp; &nbsp; 
&nbsp;0.5061053849&nbsp; &nbsp; &nbsp; &nbsp;0.2997088970   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.9999995450&nbsp; &nbsp; &nbsp; 
&nbsp;0.5061052466&nbsp; &nbsp; &nbsp; &nbsp;0.2997090034   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.2543197200&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280        0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.4999999900&nbsp; &nbsp; &nbsp; 
&nbsp;0.2543197200&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; -0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.7543196990&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280        0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.5000000090&nbsp; &nbsp; &nbsp; 
&nbsp;0.7543196990&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2499999690&nbsp; &nbsp; &nbsp; 
&nbsp;0.2543197200&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7500000540&nbsp; &nbsp; &nbsp; 
&nbsp;0.2543197200&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2499999670&nbsp; &nbsp; &nbsp; 
&nbsp;0.7543196990&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.7500000300&nbsp; &nbsp; &nbsp; 
&nbsp;0.7543196990&nbsp; &nbsp; &nbsp; &nbsp;0.1330254280   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1250000013&nbsp; &nbsp; &nbsp; 
&nbsp;0.1323096671&nbsp; &nbsp; &nbsp; &nbsp;0.2177217230   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6250000380&nbsp; &nbsp; &nbsp; 
&nbsp;0.1323098372&nbsp; &nbsp; &nbsp; &nbsp;0.2177217881   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1249998797&nbsp; &nbsp; &nbsp; 
&nbsp;0.6323099923&nbsp; &nbsp; &nbsp; &nbsp;0.2177220785   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6249996762&nbsp; &nbsp; &nbsp; 
&nbsp;0.6323099185&nbsp; &nbsp; &nbsp; &nbsp;0.2177220378   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3749996261&nbsp; &nbsp; &nbsp; 
&nbsp;0.1323098389&nbsp; &nbsp; &nbsp; &nbsp;0.2177218009   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8749995351&nbsp; &nbsp; &nbsp; 
&nbsp;0.1323096375&nbsp; &nbsp; &nbsp; &nbsp;0.2177217108   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3749998386&nbsp; &nbsp; &nbsp; 
&nbsp;0.6323100133&nbsp; &nbsp; &nbsp; &nbsp;0.2177220352   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8749998822&nbsp; &nbsp; &nbsp; 
&nbsp;0.6323097918&nbsp; &nbsp; &nbsp; &nbsp;0.2177220460   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1250001870&nbsp; &nbsp; &nbsp; 
&nbsp;0.3809979730&nbsp; &nbsp; &nbsp; &nbsp;0.0523704740   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6250002080&nbsp; &nbsp; &nbsp; 
&nbsp;0.3809979730&nbsp; &nbsp; &nbsp; &nbsp;0.0523704740   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.1250000890&nbsp; &nbsp; &nbsp; 
&nbsp;0.8809976380&nbsp; &nbsp; &nbsp; &nbsp;0.0523704990   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.6250001420&nbsp; &nbsp; &nbsp; 
&nbsp;0.8809976380&nbsp; &nbsp; &nbsp; &nbsp;0.0523704990   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3750001020&nbsp; &nbsp; &nbsp; 
&nbsp;0.3809974280&nbsp; &nbsp; &nbsp; &nbsp;0.0523703450   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8750001440&nbsp; &nbsp; &nbsp; 
&nbsp;0.3809974280&nbsp; &nbsp; &nbsp; &nbsp;0.0523703450   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.3750000780&nbsp; &nbsp; &nbsp; 
&nbsp;0.8809977220&nbsp; &nbsp; &nbsp; &nbsp;0.0523705180   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

Co&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8750002060&nbsp; &nbsp; &nbsp; 
&nbsp;0.8809977220&nbsp; &nbsp; &nbsp; &nbsp;0.0523705180   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1249997923&nbsp; &nbsp; &nbsp; 
&nbsp;0.1238205150&nbsp; &nbsp; &nbsp; &nbsp;0.2983628266   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6250000897&nbsp; &nbsp; &nbsp; 
&nbsp;0.1238207593&nbsp; &nbsp; &nbsp; &nbsp;0.2983628668   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1249998143&nbsp; &nbsp; &nbsp; 
&nbsp;0.6238209326&nbsp; &nbsp; &nbsp; &nbsp;0.2983628658   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6250000504&nbsp; &nbsp; &nbsp; 
&nbsp;0.6238209140&nbsp; &nbsp; &nbsp; &nbsp;0.2983628738   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3749997347&nbsp; &nbsp; &nbsp; 
&nbsp;0.1238208193&nbsp; &nbsp; &nbsp; &nbsp;0.2983628819   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8749997590&nbsp; &nbsp; &nbsp; 
&nbsp;0.1238206900&nbsp; &nbsp; &nbsp; &nbsp;0.2983628095   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3749999358&nbsp; &nbsp; &nbsp; 
&nbsp;0.6238210123&nbsp; &nbsp; &nbsp; &nbsp;0.2983628443   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8749996108&nbsp; &nbsp; &nbsp; 
&nbsp;0.6238210233&nbsp; &nbsp; &nbsp; &nbsp;0.2983628677   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1250001490&nbsp; &nbsp; &nbsp; 
&nbsp;0.3696637660&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6250001280&nbsp; &nbsp; &nbsp; 
&nbsp;0.3696637660&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1250001680&nbsp; &nbsp; &nbsp; 
&nbsp;0.8696638070&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6250001900&nbsp; &nbsp; &nbsp; 
&nbsp;0.8696638070&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3750001490&nbsp; &nbsp; &nbsp; 
&nbsp;0.3696637660&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8750002340&nbsp; &nbsp; &nbsp; 
&nbsp;0.3696637660&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3750001680&nbsp; &nbsp; &nbsp; 
&nbsp;0.8696638070&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8750002110&nbsp; &nbsp; &nbsp; 
&nbsp;0.8696638070&nbsp; &nbsp; &nbsp; &nbsp;0.1298954880   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.9999998654&nbsp; &nbsp; &nbsp; 
&nbsp;0.2471236269&nbsp; &nbsp; &nbsp; &nbsp;0.2138224913   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.5000000203&nbsp; &nbsp; &nbsp; 
&nbsp;0.2471238816&nbsp; &nbsp; &nbsp; &nbsp;0.2138226707   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.9999999623&nbsp; &nbsp; &nbsp; 
&nbsp;0.7471236884&nbsp; &nbsp; &nbsp; &nbsp;0.2138224085   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.4999998766&nbsp; &nbsp; &nbsp; 
&nbsp;0.7471238294&nbsp; &nbsp; &nbsp; &nbsp;0.2138225142   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2500000075&nbsp; &nbsp; &nbsp; 
&nbsp;0.2471238022&nbsp; &nbsp; &nbsp; &nbsp;0.2138225449   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7499999029&nbsp; &nbsp; &nbsp; 
&nbsp;0.2471237597&nbsp; &nbsp; &nbsp; &nbsp;0.2138226128   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2500000503&nbsp; &nbsp; &nbsp; 
&nbsp;0.7471238445&nbsp; &nbsp; &nbsp; &nbsp;0.2138224989   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7499999086&nbsp; &nbsp; &nbsp; 
&nbsp;0.7471236539&nbsp; &nbsp; &nbsp; &nbsp;0.2138224808   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.4999996790&nbsp; &nbsp; &nbsp; 
&nbsp;0.4908594850&nbsp; &nbsp; &nbsp; &nbsp;0.0471724970   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.4908594850&nbsp; &nbsp; &nbsp; &nbsp;0.0471724970   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.9908594430&nbsp; &nbsp; &nbsp; &nbsp;0.0471726460   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.5000004200&nbsp; &nbsp; &nbsp; 
&nbsp;0.9908594430&nbsp; &nbsp; &nbsp; &nbsp;0.0471726460   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2500007410&nbsp; &nbsp; &nbsp; 
&nbsp;0.4908594850&nbsp; &nbsp; &nbsp; &nbsp;0.0471725120   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7500007190&nbsp; &nbsp; &nbsp; 
&nbsp;0.4908594850&nbsp; &nbsp; &nbsp; &nbsp;0.0471725120   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2500000170&nbsp; &nbsp; &nbsp; 
&nbsp;0.9908594430&nbsp; &nbsp; &nbsp; &nbsp;0.0471726460   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7500000170&nbsp; &nbsp; &nbsp; 
&nbsp;0.9908594430&nbsp; &nbsp; &nbsp; &nbsp;0.0471726460   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1249995311&nbsp; &nbsp; &nbsp; 
&nbsp;0.3957569406&nbsp; &nbsp; &nbsp; &nbsp;0.3054240827   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6249996458&nbsp; &nbsp; &nbsp; 
&nbsp;0.3957568307&nbsp; &nbsp; &nbsp; &nbsp;0.3054239305   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1249996293&nbsp; &nbsp; &nbsp; 
&nbsp;0.8957564685&nbsp; &nbsp; &nbsp; &nbsp;0.3054241208   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6249997635&nbsp; &nbsp; &nbsp; 
&nbsp;0.8957565926&nbsp; &nbsp; &nbsp; &nbsp;0.3054240642   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3749997053&nbsp; &nbsp; &nbsp; 
&nbsp;0.3957570968&nbsp; &nbsp; &nbsp; &nbsp;0.3054239767   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8749994544&nbsp; &nbsp; &nbsp; 
&nbsp;0.3957568083&nbsp; &nbsp; &nbsp; &nbsp;0.3054240124   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3749994922&nbsp; &nbsp; &nbsp; 
&nbsp;0.8957567669&nbsp; &nbsp; &nbsp; &nbsp;0.3054241886   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8749991647&nbsp; &nbsp; &nbsp; 
&nbsp;0.8957564928&nbsp; &nbsp; &nbsp; &nbsp;0.3054238865   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1249997990&nbsp; &nbsp; &nbsp; 
&nbsp;0.1389756020&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6249998310&nbsp; &nbsp; &nbsp; 
&nbsp;0.1389756020&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.1249997970&nbsp; &nbsp; &nbsp; 
&nbsp;0.6389756330&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.6249998500&nbsp; &nbsp; &nbsp; 
&nbsp;0.6389756330&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3749997670&nbsp; &nbsp; &nbsp; 
&nbsp;0.1389756020&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8749998090&nbsp; &nbsp; &nbsp; 
&nbsp;0.1389756020&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.3749997860&nbsp; &nbsp; &nbsp; 
&nbsp;0.6389756330&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.8749997860&nbsp; &nbsp; &nbsp; 
&nbsp;0.6389756330&nbsp; &nbsp; &nbsp; &nbsp;0.1361553270   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.4999998540&nbsp; &nbsp; &nbsp; 
&nbsp;0.2639702500&nbsp; &nbsp; &nbsp; &nbsp;0.0529762710   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.2639702500&nbsp; &nbsp; &nbsp; &nbsp;0.0529762710   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp;0.7639701870&nbsp; &nbsp; &nbsp; &nbsp;0.0529763300   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.5000000010&nbsp; &nbsp; &nbsp; 
&nbsp;0.7639701870&nbsp; &nbsp; &nbsp; &nbsp;0.0529763300   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2500000240&nbsp; &nbsp; &nbsp; 
&nbsp;0.2639702500&nbsp; &nbsp; &nbsp; &nbsp;0.0529762750   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7499999600&nbsp; &nbsp; &nbsp; 
&nbsp;0.2639702500&nbsp; &nbsp; &nbsp; &nbsp;0.0529762750   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2499998310&nbsp; &nbsp; &nbsp; 
&nbsp;0.7639701870&nbsp; &nbsp; &nbsp; &nbsp;0.0529763300   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7499998520&nbsp; &nbsp; &nbsp; 
&nbsp;0.7639701870&nbsp; &nbsp; &nbsp; &nbsp;0.0529763300   0&nbsp; 
&nbsp;0&nbsp; &nbsp;0

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.4999997430&nbsp; &nbsp; &nbsp; 
&nbsp;0.0170700812&nbsp; &nbsp; &nbsp; &nbsp;0.2222823321   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.9999996727&nbsp; &nbsp; &nbsp; 
&nbsp;0.0170701139&nbsp; &nbsp; &nbsp; &nbsp;0.2222822291   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.4999996951&nbsp; &nbsp; &nbsp; 
&nbsp;0.5170702394&nbsp; &nbsp; &nbsp; &nbsp;0.2222817403   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.9999999113&nbsp; &nbsp; &nbsp; 
&nbsp;0.5170701551&nbsp; &nbsp; &nbsp; &nbsp;0.2222817602   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2499997322&nbsp; &nbsp; &nbsp; 
&nbsp;0.0170698568&nbsp; &nbsp; &nbsp; &nbsp;0.2222821038   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7499994489&nbsp; &nbsp; &nbsp; 
&nbsp;0.0170698662&nbsp; &nbsp; &nbsp; &nbsp;0.2222819716   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.2499997024&nbsp; &nbsp; &nbsp; 
&nbsp;0.5170702927&nbsp; &nbsp; &nbsp; &nbsp;0.2222818290   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.7499995280&nbsp; &nbsp; &nbsp; 
&nbsp;0.5170702997&nbsp; &nbsp; &nbsp; &nbsp;0.2222817841   1&nbsp; 
&nbsp;1&nbsp; &nbsp;1

K_POINTS automatic

1 1 1 0 0 0

CELL_PARAMETERS angstrom

&nbsp; &nbsp; &nbsp;11.2311544418&nbsp; &nbsp; &nbsp; &nbsp;0.0000000000&nbsp; 
&nbsp; &nbsp; &nbsp;0.0000000000

&nbsp; &nbsp; &nbsp;-0.0000166389&nbsp; &nbsp; &nbsp; 11.3596143722&nbsp; 
&nbsp; &nbsp; &nbsp;0.0000000000

&nbsp; &nbsp; &nbsp;-0.0000031958&nbsp; &nbsp; &nbsp; &nbsp;0.0000000000&nbsp; 
&nbsp; &nbsp; 24.0000000000

HUBBARD ortho-atomic 

U Co-3d 3.3 



The following is environ.in files:

&amp;ENVIRON

&nbsp; verbose = 2

&nbsp; environ_thr = 1.0

&nbsp; environ_type = 'input'

&nbsp; env_static_permittivity = 78.3

&nbsp; env_surface_tension = 0.0

&nbsp; env_pressure =0.0

&nbsp; system_dim = 2

&nbsp; system_axis = 3

&nbsp; env_electrolyte_ntyp = 0

/

&amp;BOUNDARY

&nbsp; solvent_mode = 'electronic'

&nbsp; rhomax= 0.01025

&nbsp; rhomin = 0.0013

&nbsp; solvent_radius = 2.0

/

&amp;ELECTROSTATIC

&nbsp; pbc_correction = 'none'

&nbsp; pbc_dim = 2

&nbsp; pbc_axis = 3

&nbsp; tol = 5.D-13

&nbsp; inner_tol = 5.D-18




Your assistance in resolving this issue would be greatly appreciated.

Thank you very much for your help!

Best regards,

Andy

&nbsp;

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[QE-users] Issue with Convergence in Geometry Optimization of LiCoO2 (104) Slab

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