<html><body><div style="color:#000; background-color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif;font-size:12pt"><div>Dear all <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">i am calculating the lattice parameter for antiferromagnetic FeRh, it dosen't converge.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">###############################</div>&control<br> prefix='FeRh_afm',<br> pseudo_dir = '***/',<br> outdir='***/'<br> /<br> &system<br> ibrav= 0, celldm(1) =$alat,<br> nat=4, ntyp=3,<br> ecutwfc = 20,<br>
occupations='smearing',<br> smearing='mv',<br> degauss=0.02,<br> nspin=2,<br> starting_magnetization(1)= 0.3,<br> starting_magnetization(2)= -0.3,<br> starting_magnetization(3)= 0.0,<br> /<br> &electrons<br>mixing_mode = 'plain' ,<br>mixing_beta = 0.5,<br>diagonalization = 'david' ,<br>conv_thr = 1.0d-7,<br>electron_maxstep=1000,<br> /<br>CELL_PARAMETERS {cubic}<br> 1.0000 0.0000 0.0000<br> 0.0000 1.0000 0.0000<br> 0.0000 0.0000 1.0000<br>ATOMIC_SPECIES<br> Fe1 55.85 Fe.pbe-spn-rrkjus.UPF<br> Fe2 55.85 Fe.pbe-spn-rrkjus.UPF<br> Rh 102.91 Rh.pbe-spn-rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br> Fe1
0.00000000 0.00000000 0.00000000<br> Fe2 0.50000000 0.50000000 0.50000000<br> Rh 0.25000000 0.25000000 0.25000000<br> Rh 0.75000000 0.75000000 0.75000000<br>K_POINTS {automatic}<br> 10 10 10 1 1 1<br><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">###############################</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">see the attached file please.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">any
suggestion will be appraciated.</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">--------------------------------<br></div><pre>Sakhraoui Taoufik<br>Ph.D student <br>Faculty of Sciences of Monastir<br>Department of Physics<br>L.M.C.N<br>Monastir, Tunisia<br>--------------------------------</pre></div></body></html>