<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 try do relax atomic positions with constant volume for FeRh non magnetic compound, <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;">my input file:</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><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;"> &control<br> calculation = 'vc-relax',<br> restart_mode='from_scratch',<br> prefix='FeRh',<br> pseudo_dir = '../',<br> outdir='../'<br> forc_conv_thr=1.0D-4,<br> /<br> &system<br> ibrav=0,<br> celldm(1) =5.45,<br> nat= 2, ntyp= 2,<br> ecutwfc=20,<br> occupations='smearing',<br> smearing='mv',<br> degauss=0.02,<br> /<br> &ions<br> ion_dynamics='bfgs',<br> /<br> &CELL<br> cell_dynamics='bfgs',<br> cell_dofree='shape',<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> 1.000000 0.000000 0.000000<br> 0.000000 1.000000 0.000000<br> 0.000000 0.000000 1.000000<br>ATOMIC_SPECIES<br> Fe 55.85 Fe.pz-nd-rrkjus.UPF<br> Rh 102.91 Rh.pz-rrkjus.UPF<br>ATOMIC_POSITIONS {crystal}<br> Fe 0.00000000 0.00000000 0.00000000<br> Rh 0.50000000 0.50000000 0.50000000<br>K_POINTS {automatic}<br> 10 10 10 1 <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;">##################################</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 get this error</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><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> from read_namelists : error # 1<br> reading namelist ions<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<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;"><br></div><div style="color: rgb(0, 0, 0); font-size: 18px; font-family: Courier New,courier,monaco,monospace,sans-serif; background-color: transparent; font-style: normal;">thinks<br></div><pre>--------------------------------<br>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>