<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div>Dear All,</div><div><br></div><div>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 ?</div><div><br></div> negative rho (up, down): 1.127E-03 1.127E-03<br> <br> Magnetic moment per site (integrated on atomic sphere of radius R)<br> atom 1 (R=0.038) charge= 2.6752 magn= 0.0000<br> atom 2 (R=0.038) charge= 0.9377 magn= -0.0000<br> atom 3 (R=0.052) charge= 11.7120 magn= -0.0000<br> atom 4 (R=0.044) charge= 2.4585 magn= -0.0000<br> atom 5 (R=0.044) charge= 2.4585 magn= -0.0000<br> atom 6 (R=0.044) charge= 2.4583 magn= 0.0000<br> atom 7 (R=0.044) charge= 2.4583 magn= 0.0000<br> atom 8 (R=0.038) charge= 0.9651 magn= 0.0000<br> atom 9 (R=0.038) charge= 0.9693 magn= 0.0000<br> atom 10 (R=0.038) charge= 0.9693 magn= 0.0000<br> atom 11 (R=0.038) charge= 0.9701 magn= 0.0000<br> atom 12 (R=0.038) charge= 0.9598 magn= -0.0000<br> atom 13 (R=0.038) charge= 0.9701 magn= 0.0000<br> atom 14 (R=0.038) charge= 0.9776 magn= 0.0000<br> atom 15 (R=0.038) charge= 0.9562 magn= 0.0000<br> atom 16 (R=0.038) charge= 0.9562 magn= 0.0000<br> atom 17 (R=0.038) charge= 0.9838 magn= 0.0000<br> atom 18 (R=0.038) charge= 0.9838 magn= 0.0000<br> atom 19 (R=0.038) charge= 0.9907 magn= 0.0000<br> atom 20 (R=0.038) charge= 0.9747 magn= 0.0000<br> atom 21 (R=0.038) charge= 0.9625 magn= 0.0000<br> atom 22 (R=0.038) charge= 0.9747 magn= 0.0000<br> atom 23 (R=0.038) charge= 0.9647 magn= -0.0000<br> atom 24 (R=0.038) charge= 0.9688 magn= 0.0000<br> atom 25 (R=0.038) charge= 0.9688 magn= 0.0000<br> atom 26 (R=0.038) charge= 0.9746 magn= -0.0000<br> atom 27 (R=0.038) charge= 0.9623 magn= 0.0000<br> atom 28 (R=0.038) charge= 0.9746 magn= -0.0000<br> atom 29 (R=0.038) charge= 0.9904 magn= -0.0000<br> atom 30 (R=0.038) charge= 0.9837 magn= -0.0000<br> atom 31 (R=0.038) charge= 0.9837 magn= -0.0000<br> atom 32 (R=0.038) charge= 0.9775 magn= -0.0000<br> atom 33 (R=0.038) charge= 0.9567 magn= -0.0000<br> atom 34 (R=0.038) charge= 0.9567 magn= -0.0000<br> atom 35 (R=0.038) charge= 0.9703 magn= -0.0000<br> atom 36 (R=0.038) charge= 0.9595 magn= -0.0000<br> atom 37 (R=0.038) charge= 0.9703 magn= -0.0000<br><br> total cpu time spent up to now is 4133.5 secs<br><br><div> End of self-consistent calculation</div><div><br></div><div><br></div><div> &CONTROL<br> calculation = 'relax' ,<br> restart_mode = 'from_scratch' ,<br> outdir = './' ,<br> pseudo_dir = '/home/jibiaoli/pseudo/' ,<br> prefix = '2d' ,<br> nstep = 199 ,<br> /<br> &SYSTEM<br> ibrav = 8,<br> celldm(1) = 23.59760901,<br> celldm(2) = 0.592429525,<br> celldm(3) = 1.5817524,<br> nat = 37,<br> ntyp = 4,<br> ecutwfc = 49 ,<br> ecutrho = 511 ,<br> occupations = 'smearing' ,<br> degauss = 0.02D0 ,<br> smearing = 'gaussian' ,<br> nspin = 2,<br> starting_magnetization(1) = -0.1,<br> starting_magnetization(2) = 2.8,<br> starting_magnetization(3) = -0.1,<br> starting_magnetization(4) = 0,<br> /<br> &ELECTRONS<br> electron_maxstep = 299,<br> mixing_beta = 0.2D0 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> /<br>ATOMIC_SPECIES<br> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF<br> Fe 55.850 Fe.pbe-spn-kjpaw_psl.1.0.0.UPF<br> N 14.007 N.pbe-n-kjpaw_psl.1.0.0.UPF<br> C 12.010 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS angstrom<br>O 6.9340166756 3.6989245228 3.8528176290<br>C 6.9340166756 3.6989245228 2.6728176290<br>Fe 6.9340166756 3.6989245228 0.8728176290 <br>N 5.6059434603 2.4072809825 0.8730142439<br>N 5.6059434603 4.9905680641 0.8730142439<br>N 8.2619454617 2.4072286380 0.8730110298<br>N 8.2619454617 4.9906204086 0.8730110298<br>C -0.0178633308 0.0000000000 0.8730568507<br>C -0.0178354701 2.4770183342 0.8730574443<br>C -0.0178354701 4.9208307125 0.8730574443<br>C 2.0828914672 1.2436366562 0.8730559742<br>C 2.1294070947 3.6989245238 0.8730543580<br>C 2.0828914672 6.1542123905 0.8730559742<br>C 4.1515598342 0.0000000000 0.8730547888<br>C 4.2422651536 2.4525822834 0.8730507905<br>C 4.2422651536 4.9452667633 0.8730507905<br>C 6.2369236427 1.2005616382 0.8730586550<br>C 6.2369236427 6.1972874084 0.8730586550<br>C 8.3173386913 0.0000000000 0.8730685226<br>C 10.3713556874 1.2412551379 0.8730644966<br>C 10.3159798880 3.6989245238 0.8730564313<br>C 10.3713556874 6.1565939088 0.8730644966<br>C 1.3983816512 0.0000000000 0.8730550420<br>C 1.3982497647 2.4770211151 0.8730548598<br>C 1.3982497647 4.9208279316 0.8730548598<br>C 3.4964768966 1.2412907830 0.8730582823<br>C 3.5518074884 3.6989245238 0.8730504409<br>C 3.4964768966 6.1565582637 0.8730582823<br>C 5.5504587549 0.0000000000 0.8730644983<br>C 7.6308954080 1.2005515154 0.8730595405<br>C 7.6308954080 6.1972975312 0.8730595405<br>C 9.7162145171 0.0000000000 0.8730613644<br>C 9.6256116280 2.4525476568 0.8730541166<br>C 9.6256116280 4.9453013898 0.8730541166<br>C 11.7849236132 1.2436057457 0.8730599352<br>C 11.7383344691 3.6989245238 0.8730590021<br>C 11.7849236132 6.1542433010 0.8730599352<br>K_POINTS automatic <br> 1 2 1 0 0 0 <br><br></div><br><div><br></div><div><hr align="left" style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;"><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align: left; text-transform: none; line-height: 21px; text-indent: 0px; letter-spacing: normal; font-variant: normal; text-decoration: none; word-spacing: 0px; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div><div><i><font color="#0000ff" face="Times New Roman" size="2"><b>Homepage: https://www.researchgate.net/profile/Jibiao_Li</b></font></i></div>
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