<div dir="ltr">Dear everyone,<br><br>I want to calculate the magnetic properties of bulk Gd which contains two Gd atoms in the unit cell. In the input files, I set two Gd atoms to be ferromagnetic configuration. I searched the occupation number for each atom In the output file, and found following information:<br>
<br>At the beginning:<br><br><span style="background-color:rgb(255,255,255)">atom 1 Tr[ns(na)] (up, down, total) = 7.00000 0.00000 7.00000</span><br>atom 2 Tr[ns(na)] (up, down, total) = 7.00000 0.00000 7.00000<br>
<br>However, after the first iteration, I found the occupation number of the first atom is totally wrong as following:<br><br><span style="background-color:rgb(255,255,255)">atom 1 Tr[ns(na)] (up, down, total) = 7.00064 5.60439 12.60503</span><br>
atom 2 Tr[ns(na)] (up, down, total) = 6.87289 0.00836 6.88125<br><br>At the last iteration, I found:<span style="background-color:rgb(255,255,255)"><span style></span></span><br><br><span style="background-color:rgb(255,255,255)">atom 1 Tr[ns(na)] (up, down, total) = 3.60781 3.88818 7.49599</span><br>
atom 2 Tr[ns(na)] (up, down, total) = 7.00165 0.09767 7.09932<div class="im"><br></div><div class="im">But, when I changed these two Gd atoms to be antiferromagnetic case, both of them had correct occupation number as fellowing:<br>
<br>atom 1 Tr[ns(na)] (up, down, total) = 7.00000 0.00000 7.00000<br>atom 2 Tr[ns(na)] (up, down, total) = 0.00000 7.00000 7.00000<br>atom 1 Tr[ns(na)] (up, down, total) = 7.00291 0.02028 7.02319<br>
atom 2 Tr[ns(na)] (up, down, total) = 0.00924 7.00258 7.01182<br>atom 1 Tr[ns(na)] (up, down, total) = 7.00130 0.12233 7.12362<br>atom 2 Tr[ns(na)] (up, down, total) = 0.11939 7.00128 7.12068<br>
</div><div class="im"><br>Could
you give me some suggestions? Any advices are highly appreciated!<br><br></div><div class="im">With regards,<br></div><div class="im">Kun Tao<br><br><br></div><div class="im">PS: The following is the input file:<br></div>
<div class="im"><br> &control<br> calculation='scf'<br>
restart_mode='from_scratch',<br>
prefix='Gd',<br> pseudo_dir = './'<br> outdir='./',<br> /<br> &system<br> ibrav= 4, celldm(1)= 6.96, celldm(3)= 1.59,<br></div> nat= 2, ntyp=2,<br> nspin = 2,<br> starting_magnetization(1)=1.0,<br>
starting_magnetization(2)=1.0,<div class="im"><br> ecutwfc=55.0,<br> ecutrho=220.0,<br> occupations ='smearing',<br> smearing ='gauss',<br> degauss = 0.01,<br></div> lda_plus_u = .true.<br>
Hubbard_U(1)= 1.d-20<br>
Hubbard_U(2)= 1.d-20<div class="im"><br> /<br> &electrons<br> diagonalization='david',<br> mixing_beta = 0.3,<br></div> conv_thr = 1.0d-6,<br> electron_maxstep = 400,<br> /<br>ATOMIC_SPECIES<br>
Gd1 1.0 Gd.GGA-PBE-paw.UPF<div class="im"><br>
Gd 1.0 Gd.GGA-PBE-paw.UPF<br>ATOMIC_POSITIONS {crystal}<br></div>Gd1 0.00000000 0.00000000 0.00<br>Gd 0.33333333 -0.33333333 0.50<br>K_POINTS {automatic}<br>2 2 2 0 0 0<br></div>