Dear Arter, this is a old and frecuently asked question. Pleas read the FAQ section of the QE online manual. Or search in the old mail`s of the QE forum.<br>Best<br><br>Arles V. Gil Rebaza<br>Instituto de FÃsica La Plata<br>La Plata - Argentina<br><br>El viernes, 24 de octubre de 2014, Arter, Calvin <<a href="mailto:arteca9@wfu.edu">arteca9@wfu.edu</a>> escribió:<br>> Dear all,<br>> 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. <br>> #########################################################################<br>> &CONTROL<br>>   calculation   = 'relax'<br>>   pseudo_dir    = '/wfuhs1/thonhauserGrp/arteca9/research/vdW-DF-PC_MOF/pseudo'<br>>   forc_conv_thr  = 1d-4<br>>   nstep      = 200<br>>   tprnfor     = .TRUE.<br>>   tstress     = .FALSE.<br>> /<br>> &SYSTEM<br>>   ibrav            =0<br>>   nat             =23<br>>   ntyp            =4<br>>   ecutwfc           =80<br>>   nspin            =2,<br>>   starting_magnetization(1)  =0,<br>>   starting_magnetization(2)  =0,<br>>   starting_magnetization(3)  =0,<br>>   starting_magnetization(4)  =1,<br>>   occupations='smearing',<br>>   smearing='gauss',<br>>   degauss=0.02,<br>>   input_dft   ='vdw-df-cx'<br>> /<br>> &ELECTRONS<br>>   conv_thr=1d-10<br>> /<br>> &IONS<br>>   ion_dynamics='damp'<br>> /<br>> ATOMIC_SPECIES<br>> C 12.01 C.pbe-mt_fhi.UPF<br>> O 16 O.pbe-mt_fhi.UPF<br>> H 1 H.pbe-mt_fhi.UPF<br>> Li 7 Li.pbe-mt_fhi.UPF<br>> ATOMIC_POSITIONS (angstrom)<br>> C     1.453755140  0.012246981  -0.079594812<br>> C     0.663453062  1.240941667  -0.170078119<br>> C    19.298189069  1.207986987  -0.233965928<br>> C    18.546245009  -0.012246981  -0.079594812<br>> C    19.336547013  13.759058184  -0.170078119<br>> C     0.701811006  13.792012864  -0.233965928<br>> C     2.813372710  0.045070532  0.167873909<br>> C    17.186627290  -0.045070532  0.167873909<br>> O     3.490725111  1.176551753  0.423550804<br>> O     3.644284707  14.005389118  0.140162932<br>> O    16.355714995  0.994611105  0.140162932<br>> O    16.509274591  13.823448470  0.423550804<br>> O     1.450093896  12.635140865  -0.339363244<br>> O    18.549905955  2.364859284  -0.339363244<br>> H     1.169312072  2.183413428  -0.368693194<br>> H    18.830688152  12.816586274  -0.368693194<br>> H     2.866905870  1.840245874  0.765712786<br>> H     3.105851467  13.214174069  -0.081474394<br>> H     0.916335384  11.871237496  -0.063772336<br>> H    19.083664616  3.128762504  -0.063772336<br>> H    16.894148533  1.785825931  -0.081474394<br>> H    17.133094130  13.159754126  0.765712786<br>> Li    0.000000000  0.000000000  1.679283193<br>><br>> K_POINTS {automatic}<br>>  1 1 1 0 0 0<br>> CELL_PARAMETERS {angstrom}<br>> 20.0 0.0 0.0<br>> 0.0  15.0 0.0<br>> 0.0  0.0 10.0<br>> ###########################################################<br>>  iteration #  3   ecut=   80.00 Ry   beta=0.70<br>>    Davidson diagonalization with overlap<br>>    ethr =  2.43E-03,  avg # of iterations =  4.5<br>>    negative rho (up, down):  1.197E-04 2.084E-05<br>>    Magnetic moment per site:<br>>    atom:   1   charge:   0.8656   magn:  -0.0003   constr:   0.0000<br>>    atom:   2   charge:   0.8586   magn:   0.0012   constr:   0.0000<br>>    atom:   3   charge:   0.8461   magn:   0.0045   constr:   0.0000<br>>    atom:   4   charge:   0.8656   magn:  -0.0003   constr:   0.0000<br>>    atom:   5   charge:   0.8586   magn:   0.0012   constr:   0.0000<br>>    atom:   6   charge:   0.8461   magn:   0.0045   constr:   0.0000<br>>    atom:   7   charge:   0.8234   magn:   0.0003   constr:   0.0000<br>>    atom:   8   charge:   0.8234   magn:   0.0003   constr:   0.0000<br>>    atom:   9   charge:   1.9314   magn:   0.0006   constr:   0.0000<br>>    atom:  10   charge:   1.9316   magn:   0.0000   constr:   0.0000<br>>    atom:  11   charge:   1.9316   magn:   0.0000   constr:   0.0000<br>>    atom:  12   charge:   1.9314   magn:   0.0006   constr:   0.0000<br>>    atom:  13   charge:   1.9380   magn:   0.0006   constr:   0.0000<br>>    atom:  14   charge:   1.9380   magn:   0.0006   constr:   0.0000<br>>    atom:  15   charge:   0.3818   magn:   0.0002   constr:   0.0000<br>>    atom:  16   charge:   0.3818   magn:   0.0002   constr:   0.0000<br>>    atom:  17   charge:   0.3907   magn:   0.0003   constr:   0.0000<br>>    atom:  18   charge:   0.3795   magn:   0.0001   constr:   0.0000<br>>    atom:  19   charge:   0.3896   magn:   0.0002   constr:   0.0000<br>>    atom:  20   charge:   0.3896   magn:   0.0002   constr:   0.0000<br>>    atom:  21   charge:   0.3795   magn:   0.0001   constr:   0.0000<br>>    atom:  22   charge:   0.3907   magn:   0.0003   constr:   0.0000<br>>    atom:  23   charge:   0.1843   magn:   0.0238   constr:   0.0000<br>>    total cpu time spent up to now is    468.8 secs<br>>    total energy        =   -292.75808532 Ry<br>>    Harris-Foulkes estimate  =   -292.87937615 Ry<br>>    estimated scf accuracy   <    0.26666067 Ry<br>>    total magnetization    =   0.29 Bohr mag/cell<br>>    absolute magnetization   =   0.32 Bohr mag/cell<br>> ###############################################################<br>> --<br>><br>> Calvin Arter <br>><br>> Wake Forest University<br>><br>> B.S. in Physics and B.A. in Philosophy <br><br>-- <br>###--------->  Arles V.  <---------###<br>