Dear all<br>I am performing a scf cacultion of Cr isolated atom. Below is my input file. I got an error saying <b>"strange occupations:number of electrons from occupations is wrong"</b>. I undestood like my occupation card is not matching with my "nbnd" value but i could not correct it can somebody give me some suggestion.<br>
<br>2) Can i write occupations card for chromium as <br>1 1 1 1 1 1<br>1 0 0 0 0 0<br>4s1 3d5.<br><br>3) usually what should be the nbnd value?<br><br>-- &control<br>calculation = 'scf',<br>restart_mode='from_scratch',<br>
outdir='/home/sai/softwares/espresso-4.0.1/workspace/temp',<br>prefix='chromium'<br>pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',<br>/<br>&system<br>ibrav=1<br>celldm(1)=15,<br>nat=1,<br>
ntyp=1<br>ecutwfc=50,<br>ecutrho=500,<br>occupations='from_input',<br>nspin=2<br>starting_magnetization(1)=0.2,<br>nbnd=13<br>nosym=.true.,<br>/<br>&electrons<br>conv_thr=1.D-8,<br>diagonalization='david',<br>
mixing_mode='plain',<br>mixing_beta= 0.3<br>electron_maxstep=10000<br>/<br>ATOMIC_SPECIES<br>Cr 51.9961 Cr.pw91-sp-van.UPF<br>ATOMIC_POSITIONS (crystal)<br>Cr 0.00000000 0.00000000 0.00000000<br>K_POINTS {automatic}<br>
1 1 1 0 0 0<br>OCCUPATIONS<br>1 1 1 1 1 1 1 1 1 1 0 0 0<br>1 1 1 1 0 0 0 0 0 0 0 0 0<br> <br>U.Saibabu<br>PhD student,<br>Deformation mechanisms modeling group,<br>Materials engineering department,<br>
IISc Bangalore,<br>India.<br><br>