Dear all, <br>I am going to calculate the total magnetization of Au atom by norm-conserving pseudopotential.<br>The total magnetization I got is 0 not 1 (I supposed).<br>What/s the reason, the pseudopotential or the input?<br>
I paste the pseudopotential's input and calculation's input here. I will be very appreciate if anyone can give me some tips.Thank you very much.<br>&CONTROL<br> calculation = "relax",<br> prefix = "Au-60"<br>
nstep = 500,<br> pseudo_dir = <br> outdir = <br>/<br>&SYSTEM<br> ibrav = 4,<br> celldm(1) = 33.123112,<br> celldm(3) = 1.42628937, !a=25Ang<br> nat = 1,<br>
ntyp = 1,<br> ecutwfc = 60.0D0,<br> nspin = 2,<br> starting_magnetization(1) = 0.5,<br> occupations = "smearing",<br> degauss = 0.05,<br>/<br>
&ELECTRONS<br> conv_thr = 1.0D-8,<br> mixing_beta = 0.3D0,<br> electron_maxstep = 400,<br>/<br>&IONS<br> ds = 1.D-8,<br>/<br>ATOMIC_SPECIES<br>Au 196.96655 Au-wc.UPF<br>ATOMIC_POSITIONS { angstrom }<br>
Au 3.755923000 7.951333000 7.475759000<br>K_POINTS {gamma}<br><br>The pseusopotential input.<br> &input<br> atom='Au',<br> config='[Xe] 4f14 5d10 6s1 6p0',<br> iswitch=3,<br>
dft='wc'<br> rlderiv=3.0, nld=3, eminld=-3.0, emaxld=+2.0<br> /<br> &inputp<br> lloc=0,<br> pseudotype=2,<br> zval = 11,<br> file_pseudopw='Au-wc.UPF',<br> tm = .true.<br> /<br>3<br>6P 2 1 0.00 -0.10 3.30 3.30<br>
5D 3 2 10.00 0.00 1.90 1.90<br>6S 1 0 1.00 0.00 2.40 2.40<br><br>