<div dir="ltr"><div><div><div><div><div>Dear All,<br></div>
I am trying to relax CoMnP unit cell using hubbard_U. But from output
file it is showing Co is d10. So it is in -1 state. Mn is showing d5
system. So it is in +2 state. But bader charge analysis is showing Co,
Mn and P in 0, +1 and -1 state respectively(showing17.1050 valence
electrons for Co, 14.0741 valence electrons for Mn and 5.8207 valence
electrons for P). How is it possible?<br></div><div>Can you please check the input and output file.<br></div>My input file is given below and a portion of output file also(as it is very big).<br>&control<br> calculation= 'relax'<br> prefix= 'Co0.5Mn0.5_U3'<br> restart_mode= 'from_scratch'<br> nstep= 1000<br> pseudo_dir= './'<br> outdir= './tmp_Co0.5Mn0.5_U3/'<br>/<br>&system<br> ibrav= 0,<br> nat=12,<br> ntyp=3,<br> ecutwfc= 30,<br> ecutrho= 300,<br> occupations= 'smearing' ,<br> smearing= 'mp'<br> nbnd= 80,<br> degauss= 0.01,<br> nspin= 2<br> starting_magnetization(1) = 0.5,<br> starting_magnetization(2) = 0.5,<br> lda_plus_u = .TRUE.<br> lda_plus_u_kind = 0<br> Hubbard_U(1) = 3.0<br> Hubbard_U(2) = 3.0<br> U_projection_type = 'atomic'<br>/<br>&electrons<br> electron_maxstep = 1000,<br> mixing_beta = 0.2,<br> conv_thr = 1.0d-8,<br>/<br>&IONS<br> upscale= 100<br>/<br>ATOMIC_SPECIES<br>Co 58.933195 Co.pbe-sp-van.UPF<br>Mn 54.938045 Mn.pbe-sp-van.UPF<br>P 30.973762 P.pbe-n-van.UPF<br><br>CELL_PARAMETERS (bohr)<br> 11.26276689 0.00000000 0.00000000<br> 0.00000000 6.595143702 0.00000000<br> 0.00000000 0.00000000 12.69328947<br><br><br>ATOMIC_POSITIONS (angstrom)<br> Mn 0.18476000 0.87250000 4.44396720<br> Co 0.83320800 0.87250000 0.41712570<br> P 1.68012400 0.87250000 2.46849750<br> Mn 2.79524000 2.61750000 1.08546720<br> Mn 3.16476000 0.87250000 5.63153280<br> Mn 5.77524000 2.61750000 2.27303280<br> Co 2.14679200 2.61750000 3.77562570<br> Co 3.81320800 0.87250000 2.94137430<br> Co 5.12679200 2.61750000 6.29987430<br> P 1.29987600 2.61750000 5.82699750<br> P 4.66012400 0.87250000 0.89000250<br> P 4.27987600 2.61750000 4.24850250<br><br>K_POINTS automatic<br>3 3 1 0 0 0<br><br><br> The output file:<br>atom 1 (Mn) Tr[ns(na)] (up, down, total) = 5.01092 1.26770 6.27862<br> spin 1<br> eigenvalues:<br> 0.973 0.999 1.001 1.014 1.024<br> eigenvectors:<br> 0.000 0.000 0.316 0.597 0.086<br> 0.000 0.000 0.683 0.267 0.049<br> 0.033 0.967 0.000 0.000 0.000<br> 0.000 0.000 0.000 0.135 0.864<br> 0.967 0.033 0.000 0.000 0.000<br> occupations:<br> 1.011 -0.007 -0.000 -0.002 0.000<br> -0.007 1.006 -0.000 0.002 0.000<br> -0.000 -0.000 0.998 0.000 -0.005<br> -0.002 0.002 0.000 1.023 -0.000<br> 0.000 0.000 -0.005 -0.000 0.973<br> spin 2<br> eigenvalues:<br> 0.146 0.200 0.272 0.288 0.361<br> eigenvectors:<br> 0.060 0.305 0.636 0.000 0.000<br> 0.230 0.418 0.353 0.000 0.000<br> 0.000 0.000 0.000 0.287 0.713<br> 0.711 0.278 0.011 0.000 0.000<br> 0.000 0.000 0.000 0.713 0.287<br> occupations:<br> 0.243 0.040 -0.000 0.005 0.000<br> 0.040 0.213 -0.000 -0.026 0.000<br> -0.000 -0.000 0.340 0.000 -0.033<br> 0.005 -0.026 0.000 0.163 -0.000<br> 0.000 0.000 -0.033 -0.000 0.309<br>atomic mag. moment = 3.743211<br>atom 2 (Co) Tr[ns(na)] (up, down, total) = 4.07828 4.53310 8.61139<br> spin 1<br> eigenvalues:<br> 0.743 0.766 0.804 0.861 0.905<br> eigenvectors:<br> 0.428 0.000 0.000 0.027 0.545<br> 0.572 0.000 0.000 0.022 0.406<br> 0.000 0.299 0.701 0.000 0.000<br> 0.000 0.000 0.000 0.951 0.049<br> 0.000 0.701 0.299 0.000 0.000<br> occupations:<br> 0.834 0.079 -0.000 0.008 0.000<br> 0.079 0.811 -0.000 0.006 0.000<br> -0.000 -0.000 0.792 0.000 -0.017<br> 0.008 0.006 0.000 0.863 -0.000<br> 0.000 0.000 -0.017 -0.000 0.777<br> spin 2<br> eigenvalues:<br> 0.888 0.892 0.905 0.922 0.927<br> eigenvectors:<br> 0.758 0.000 0.000 0.000 0.242<br> 0.002 0.000 0.994 0.000 0.004<br> 0.000 0.992 0.000 0.008 0.000<br> 0.240 0.000 0.006 0.000 0.754<br> 0.000 0.008 0.000 0.992 0.000<br> occupations:<br> 0.897 0.001 -0.000 0.017 0.000<br> 0.001 0.905 -0.000 0.001 0.000<br> -0.000 -0.000 0.892 0.000 -0.003<br> 0.017 0.001 0.000 0.917 -0.000<br> 0.000 0.000 -0.003 -0.000 0.921<br>atomic mag. moment = -0.454821<br><br></div><div>Thank you in advance for any helps regarding my request.<br><br>
Best regards,<br></div>Neha Bothra,<br></div><div>Ph.D student,<br></div>JNCASR,<br></div>Bengaluru, India.</div>