Hi, QE user,<br><br>I would like obtain the magnetic properties of gamma-Fe4N , using Tetrahedra method ( occupations='tetrahedra') and non-colineal magnetism. So, after the first scf the program report this error...!!<br>
<br><br clear="all"> WARNING: integrated charge= 66.17220285, expected= 69.00000000<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from electrons : error # 1<br>
charge is wrong<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br>----------------------------------------------------------------------------------------------<br>
And there is my input..!!<br><br><br>&control<br> calculation='scf'<br> restart_mode='from_scratch',<br> pseudo_dir = './',<br> outdir='./',<br> prefix='fe4n'<br>
<br> /<br> &system<br> ibrav= 1, celldm(1) =7.46, nat= 5, ntyp= 2,<br> ecutwfc = 45, ecutrho = 400.0,<br> report=1,<br> occupations='tetrahedra', <br>#smearing='fd', degauss=0.001<br>
starting_magnetization(1)=0.1,<br> starting_magnetization(2)=0.1,<br> starting_magnetization(3)=0.1,<br> starting_magnetization(4)=0.1,<br> starting_magnetization(5)=0.1,<br> noncolin = .true.<br> angle1(1) = 90.0<br>
angle2(1) = 0.0<br> angle1(2) = 90.0<br> angle2(2) = 0.0<br> angle1(3) = 90.0<br> angle2(3) = 0.0<br> angle1(4) = 90.0<br> angle2(4) = 0.0<br> angle1(5) = 90.0<br> angle2(5) = 0.0<br> /<br>
&electrons<br> diagonalization='david'<br> conv_thr = 1.0e-6<br> mixing_beta = 0.1<br> /<br>ATOMIC_SPECIES<br> Fe 55.847 Fe.pbe-sp-van.UPF<br> N 14.000 N.pbe-rrkjus.UPF<br>ATOMIC_POSITIONS<br> Fe 0.0 0.0 0.0<br>
Fe 0.5 0.5 0.0<br> Fe 0.5 0.0 0.5<br> Fe 0.0 0.5 0.5<br> N 0.5 0.5 0.5<br>K_POINTS automatic<br>20 20 20 0 0 0<br><br>When i use occupations=smearing and smearing=fd,mp, etc.. this error not appears. <br><br>Somebody can help me please.... what's is my mistake...!!???<br>
<br>Best..!!<br><br><br>-----------------------------------------------------------------<br>Arles V. Gil Rebaza<br>Instituto de Física de La Plata<br>La Plata - Argentina.<br><br><br>