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>