[Pw_forum] scf calculation of isolated atom

[udayagiri sai babu]

Dear all
I am performing a scf cacultion of Cr isolated atom. Below is my input file.
I got an error saying *"strange occupations:number of electrons from
occupations is wrong"*. 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.

2) Can i write occupations card for chromium as
1      1 1 1 1 1
1      0 0 0 0 0
4s1  3d5.

3) usually what should be the nbnd value?

-- &control
calculation = 'scf',
restart_mode='from_scratch',
outdir='/home/sai/softwares/espresso-4.0.1/workspace/temp',
prefix='chromium'
pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',
/
&system
ibrav=1
celldm(1)=15,
nat=1,
ntyp=1
ecutwfc=50,
ecutrho=500,
occupations='from_input',
nspin=2
starting_magnetization(1)=0.2,
nbnd=13
nosym=.true.,
/
&electrons
conv_thr=1.D-8,
diagonalization='david',
mixing_mode='plain',
mixing_beta= 0.3
electron_maxstep=10000
/
ATOMIC_SPECIES
Cr  51.9961  Cr.pw91-sp-van.UPF
ATOMIC_POSITIONS (crystal)
Cr  0.00000000  0.00000000      0.00000000
K_POINTS {automatic}
1 1 1 0 0 0
OCCUPATIONS
1  1 1 1  1  1 1 1 1 1  0 0 0
1  1 1 1  0  0 0 0 0 0  0 0 0

U.Saibabu
PhD student,
Deformation mechanisms modeling group,
Materials engineering department,
IISc Bangalore,
India.
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