<HTML><BODY>11.09.2017, 17:24 +04:00 from Abderrahmane Reggad <jazairdz@gmail.com>: I have repeated the calculation using ec and cc criterion equal to 0.00001 and 0.0001 respectively and I have found the magnetic moment to be lesser with the value of 0.0002 MB.<br><br>Maybe I missed the point in your discussion but I'd like to make some remark.<br>Imagine the experimental magnetic structure of a substance has a chess order:<br>udududududud<br>dudududududu<br>udududududud<br>dudududududu<br><br>And we start a calculation of another magnetic order, layers for example:<br>uuuuuuuuuuuu<br>dddddddddddd<br>uuuuuuuuuuuu<br>dddddddddddd<br><br>Then, actual magnetic interactions between moments should decrease them mutually, and the result will be the zero moment, at least can be, it depends.<br>I see that structure used here is layers:<br>H LATTICE,NONEQUIV.ATOMS: 3 164_P-3m1 <br> 6.020859 6.020859 11.637259 90.000000 90.000000120.000000 <br>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000<br><br>Maybe it is worth thinking in this direction? Or you have discussed this already?<br><br>Best wishes<br>Lyudmila Dobysheva<br><br></BODY></HTML>