<div dir="ltr">Dear all,<div><br></div><div>I was wondering if someone could clear up a question that has been plaguing me. I have been running spin polarization calculations with QE and when observing the output files, I notice that during scf iterations the absolute and total magnetization values don't seem to result from the values given in the magnetic moment per site area. Intuition would seem to indicate that the sum of the individual magnetic moments per site would equal the total magnetization, but this is not the case. Am I misinformed as to the true definition of these values? Any help would be greatly appreciated. Attached below is a sample input of mine as well as the output section in question. </div><div><br></div><div>#########################################################################</div><div><div>&CONTROL</div><div> calculation = 'relax'</div><div> pseudo_dir = '/wfuhs1/thonhauserGrp/arteca9/research/vdW-DF-PC_MOF/pseudo'</div><div> forc_conv_thr = 1d-4</div><div> nstep = 200</div><div> tprnfor = .TRUE.</div><div> tstress = .FALSE.</div><div>/</div><div><br></div><div>&SYSTEM</div><div> ibrav =0</div><div> nat =23</div><div> ntyp =4</div><div> ecutwfc =80</div><div> nspin =2,</div><div> starting_magnetization(1) =0,</div><div> starting_magnetization(2) =0,</div><div> starting_magnetization(3) =0,</div><div> starting_magnetization(4) =1,</div><div> occupations='smearing',</div><div> smearing='gauss',</div><div> degauss=0.02,</div><div> input_dft ='vdw-df-cx'</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr=1d-10</div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics='damp'</div><div><br></div><div>/</div><div>ATOMIC_SPECIES</div><div>C 12.01 C.pbe-mt_fhi.UPF</div><div>O 16 O.pbe-mt_fhi.UPF</div><div>H 1 H.pbe-mt_fhi.UPF</div><div>Li 7 Li.pbe-mt_fhi.UPF</div><div><br></div><div><div>ATOMIC_POSITIONS (angstrom)</div><div><br></div><div>C 1.453755140 0.012246981 -0.079594812</div><div>C 0.663453062 1.240941667 -0.170078119</div><div>C 19.298189069 1.207986987 -0.233965928</div><div>C 18.546245009 -0.012246981 -0.079594812</div><div>C 19.336547013 13.759058184 -0.170078119</div><div>C 0.701811006 13.792012864 -0.233965928</div><div>C 2.813372710 0.045070532 0.167873909</div><div>C 17.186627290 -0.045070532 0.167873909</div><div>O 3.490725111 1.176551753 0.423550804</div><div>O 3.644284707 14.005389118 0.140162932</div><div>O 16.355714995 0.994611105 0.140162932</div><div>O 16.509274591 13.823448470 0.423550804</div><div>O 1.450093896 12.635140865 -0.339363244</div><div>O 18.549905955 2.364859284 -0.339363244</div><div>H 1.169312072 2.183413428 -0.368693194</div><div>H 18.830688152 12.816586274 -0.368693194</div><div>H 2.866905870 1.840245874 0.765712786</div><div>H 3.105851467 13.214174069 -0.081474394</div><div>H 0.916335384 11.871237496 -0.063772336</div><div>H 19.083664616 3.128762504 -0.063772336</div><div>H 16.894148533 1.785825931 -0.081474394</div><div>H 17.133094130 13.159754126 0.765712786</div><div>Li 0.000000000 0.000000000 1.679283193</div><div><br></div><div><br></div><div>K_POINTS {automatic}</div><div> 1 1 1 0 0 0</div><div><br></div><div>CELL_PARAMETERS {angstrom}</div><div>20.0 0.0 0.0</div><div>0.0 15.0 0.0</div><div>0.0 0.0 10.0</div></div><div><br></div><div>###########################################################</div><div><div> iteration # 3 ecut= 80.00 Ry beta=0.70</div><div> Davidson diagonalization with overlap</div><div> ethr = 2.43E-03, avg # of iterations = 4.5</div><div><br></div><div> negative rho (up, down): 1.197E-04 2.084E-05</div><div><br></div><div> Magnetic moment per site:</div><div> atom: 1 charge: 0.8656 magn: -0.0003 constr: 0.0000</div><div> atom: 2 charge: 0.8586 magn: 0.0012 constr: 0.0000</div><div> atom: 3 charge: 0.8461 magn: 0.0045 constr: 0.0000</div><div> atom: 4 charge: 0.8656 magn: -0.0003 constr: 0.0000</div><div> atom: 5 charge: 0.8586 magn: 0.0012 constr: 0.0000</div><div> atom: 6 charge: 0.8461 magn: 0.0045 constr: 0.0000</div><div> atom: 7 charge: 0.8234 magn: 0.0003 constr: 0.0000</div><div> atom: 8 charge: 0.8234 magn: 0.0003 constr: 0.0000</div><div> atom: 9 charge: 1.9314 magn: 0.0006 constr: 0.0000</div><div> atom: 10 charge: 1.9316 magn: 0.0000 constr: 0.0000</div><div> atom: 11 charge: 1.9316 magn: 0.0000 constr: 0.0000</div><div> atom: 12 charge: 1.9314 magn: 0.0006 constr: 0.0000</div><div> atom: 13 charge: 1.9380 magn: 0.0006 constr: 0.0000</div><div> atom: 14 charge: 1.9380 magn: 0.0006 constr: 0.0000</div><div> atom: 15 charge: 0.3818 magn: 0.0002 constr: 0.0000</div><div> atom: 16 charge: 0.3818 magn: 0.0002 constr: 0.0000</div><div> atom: 17 charge: 0.3907 magn: 0.0003 constr: 0.0000</div><div> atom: 18 charge: 0.3795 magn: 0.0001 constr: 0.0000</div><div> atom: 19 charge: 0.3896 magn: 0.0002 constr: 0.0000</div><div> atom: 20 charge: 0.3896 magn: 0.0002 constr: 0.0000</div><div> atom: 21 charge: 0.3795 magn: 0.0001 constr: 0.0000</div><div> atom: 22 charge: 0.3907 magn: 0.0003 constr: 0.0000</div><div> atom: 23 charge: 0.1843 magn: 0.0238 constr: 0.0000</div><div><br></div><div> total cpu time spent up to now is 468.8 secs</div><div><br></div><div> total energy = -292.75808532 Ry</div><div> Harris-Foulkes estimate = -292.87937615 Ry</div><div> estimated scf accuracy < 0.26666067 Ry</div><div><br></div><div> total magnetization = 0.29 Bohr mag/cell</div><div> absolute magnetization = 0.32 Bohr mag/cell</div></div><div><br></div><div>###############################################################</div>-- <br><p><i><font face="'times new roman', serif">Calvin Arter<b> </b></font></i></p>
<p><i><font face="'times new roman', serif">Wake Forest University</font></i></p><p><i><font face="'times new roman', serif">B.S. in Physics and B.A. in Philosophy </font></i></p>
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