Re: [QE-users] Why magnetic system give zero magnetic moment for all atoms

[Giuseppe Mattioli]

Dear Jibiao Li
IMHO, your system is not "obviously" magnetic as it has an even number  
of electrons that may be fully paired. If you want to calculate energy  
differences between different accessible spin states, you should also  
fix the tot_magnetization value of your system to meaningful values,  
e.g. 0, 2, ... PBE might not be the best functional to calculate such  
differences, anyway. You may want to read this old but very  
interesting paper to have an idea of theoretical limits of DFT i the  
case of small inorganic molecules chemisorbed by Fe (a most relevant  
biological topic!)

https://pubs.acs.org/doi/10.1021/jp070549l

HTH
Giuseppe

Quoting Jibiao Li <jibia...@foxmail.com>:

Dear All,


I am performing spin polarized calcualtion with the developer  
version. My system is CO adsorpion on a single Fe atom embeded in a  
single sheet of graphene. Obviously this system is magetic. However,  
the calculation gives zero magnetic moments for all atoms (see  
below). Is it normal or is there anything wrong with my calculations ?


&nbsp;&nbsp; &nbsp; negative rho (up, down):&nbsp; 1.127E-03 1.127E-03
&nbsp;
&nbsp;&nbsp; &nbsp; Magnetic moment per site&nbsp; (integrated on  
atomic sphere of radius R)
&nbsp;&nbsp; &nbsp; atom &nbsp; 1 (R=0.038)&nbsp; charge=&nbsp;  
2.6752&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 2 (R=0.038)&nbsp; charge=&nbsp;  
0.9377&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 3 (R=0.052)&nbsp; charge=  
11.7120&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 4 (R=0.044)&nbsp; charge=&nbsp;  
2.4585&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 5 (R=0.044)&nbsp; charge=&nbsp;  
2.4585&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 6 (R=0.044)&nbsp; charge=&nbsp;  
2.4583&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 7 (R=0.044)&nbsp; charge=&nbsp;  
2.4583&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 8 (R=0.038)&nbsp; charge=&nbsp;  
0.9651&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom &nbsp; 9 (R=0.038)&nbsp; charge=&nbsp;  
0.9693&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 10 (R=0.038)&nbsp; charge=&nbsp;  
0.9693&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 11 (R=0.038)&nbsp; charge=&nbsp;  
0.9701&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 12 (R=0.038)&nbsp; charge=&nbsp;  
0.9598&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 13 (R=0.038)&nbsp; charge=&nbsp;  
0.9701&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 14 (R=0.038)&nbsp; charge=&nbsp;  
0.9776&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 15 (R=0.038)&nbsp; charge=&nbsp;  
0.9562&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 16 (R=0.038)&nbsp; charge=&nbsp;  
0.9562&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 17 (R=0.038)&nbsp; charge=&nbsp;  
0.9838&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 18 (R=0.038)&nbsp; charge=&nbsp;  
0.9838&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 19 (R=0.038)&nbsp; charge=&nbsp;  
0.9907&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 20 (R=0.038)&nbsp; charge=&nbsp;  
0.9747&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 21 (R=0.038)&nbsp; charge=&nbsp;  
0.9625&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 22 (R=0.038)&nbsp; charge=&nbsp;  
0.9747&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 23 (R=0.038)&nbsp; charge=&nbsp;  
0.9647&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 24 (R=0.038)&nbsp; charge=&nbsp;  
0.9688&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 25 (R=0.038)&nbsp; charge=&nbsp;  
0.9688&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 26 (R=0.038)&nbsp; charge=&nbsp;  
0.9746&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 27 (R=0.038)&nbsp; charge=&nbsp;  
0.9623&nbsp; magn=&nbsp; 0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 28 (R=0.038)&nbsp; charge=&nbsp;  
0.9746&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 29 (R=0.038)&nbsp; charge=&nbsp;  
0.9904&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 30 (R=0.038)&nbsp; charge=&nbsp;  
0.9837&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 31 (R=0.038)&nbsp; charge=&nbsp;  
0.9837&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 32 (R=0.038)&nbsp; charge=&nbsp;  
0.9775&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 33 (R=0.038)&nbsp; charge=&nbsp;  
0.9567&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 34 (R=0.038)&nbsp; charge=&nbsp;  
0.9567&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 35 (R=0.038)&nbsp; charge=&nbsp;  
0.9703&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 36 (R=0.038)&nbsp; charge=&nbsp;  
0.9595&nbsp; magn= -0.0000
&nbsp;&nbsp; &nbsp; atom&nbsp; 37 (R=0.038)&nbsp; charge=&nbsp;  
0.9703&nbsp; magn= -0.0000

&nbsp;&nbsp; &nbsp; total cpu time spent up to now is&nbsp;&nbsp;  
&nbsp; 4133.5 secs

&nbsp;&nbsp; &nbsp; End of self-consistent calculation




&nbsp;&amp;CONTROL
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; calculation = 'relax'  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; restart_mode = 'from_scratch'  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; outdir = './'  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; pseudo_dir = '/home/jibiaoli/pseudo/'  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; prefix = '2d'  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; nstep = 199  
,
&nbsp;/
&nbsp;&amp;SYSTEM
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; ibrav =  
8,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; celldm(1) =  
23.59760901,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; celldm(2) =  
0.592429525,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; celldm(3) =  
1.5817524,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; nat =  
37,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; ntyp =  
4,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; ecutwfc = 49  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; ecutrho = 511  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; occupations = 'smearing'  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; degauss = 0.02D0  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; smearing = 'gaussian'  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; nspin =  
2,
&nbsp;&nbsp; starting_magnetization(1) = -0.1,
&nbsp;&nbsp; starting_magnetization(2) = 2.8,
&nbsp;&nbsp; starting_magnetization(3) = -0.1,
&nbsp;&nbsp; starting_magnetization(4) = 0,
&nbsp;/
&nbsp;&amp;ELECTRONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
electron_maxstep = 299,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; mixing_beta = 0.2D0  
,
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
diagonalization = 'david' ,
&nbsp;/
&nbsp;&amp;IONS
&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; ion_dynamics = 'bfgs'  
,
&nbsp;/
ATOMIC_SPECIES
&nbsp;&nbsp; O&nbsp; &nbsp; 15.999&nbsp; O.pbe-n-kjpaw_psl.1.0.0.UPF
&nbsp;&nbsp; Fe &nbsp; 55.850&nbsp; Fe.pbe-spn-kjpaw_psl.1.0.0.UPF
&nbsp; &nbsp; N &nbsp; 14.007&nbsp; N.pbe-n-kjpaw_psl.1.0.0.UPF
&nbsp; &nbsp; C &nbsp; 12.010&nbsp; C.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
O&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.9340166756&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.6989245228&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 3.8528176290
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.9340166756&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.6989245228&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 2.6728176290
Fe&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.9340166756&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.6989245228&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8728176290 &nbsp;
N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
5.6059434603&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.4072809825&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730142439
N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
5.6059434603&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.9905680641&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730142439
N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
8.2619454617&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.4072286380&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730110298
N&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
8.2619454617&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.9906204086&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730110298
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
-0.0178633308&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730568507
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
-0.0178354701&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.4770183342&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730574443
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
-0.0178354701&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.9208307125&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730574443
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.0828914672&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.2436366562&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730559742
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.1294070947&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.6989245238&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730543580
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.0828914672&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.1542123905&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730559742
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.1515598342&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730547888
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.2422651536&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.4525822834&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730507905
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.2422651536&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.9452667633&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730507905
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.2369236427&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.2005616382&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730586550
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.2369236427&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.1972874084&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730586550
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
8.3173386913&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730685226
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
10.3713556874&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.2412551379&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730644966
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
10.3159798880&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.6989245238&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730564313
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
10.3713556874&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.1565939088&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730644966
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.3983816512&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730550420
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.3982497647&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.4770211151&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730548598
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.3982497647&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.9208279316&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730548598
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.4964768966&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.2412907830&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730582823
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.5518074884&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.6989245238&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730504409
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.4964768966&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.1565582637&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730582823
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
5.5504587549&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730644983
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
7.6308954080&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.2005515154&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730595405
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
7.6308954080&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.1972975312&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730595405
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
9.7162145171&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
0.0000000000&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730613644
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
9.6256116280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
2.4525476568&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730541166
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
9.6256116280&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
4.9453013898&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730541166
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
11.7849236132&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
1.2436057457&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730599352
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
11.7383344691&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
3.6989245238&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730590021
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
11.7849236132&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp;  
6.1542433010&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &nbsp; 0.8730599352
K_POINTS automatic
&nbsp; 1 2 1 &nbsp; 0 0 0






Dr. Jibiao Li,
Department of Material Science and Engineering
Yangtze Normal University
Juxian Dadao 16#, Fuling, Chongqing, China
Email: jibia...@yznu.edu.cn, jibia...@foxmail.com, jibiao...@hotmail.com
Homepage: https://www.researchgate.net/profile/Jibiao_Li



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>

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