[Pw_forum] input file for isolated atom

[udayagiri sai babu]

Hi everybody
I want to calculate the cohesive energy of Titanium for that i need to
calculate the energy of an isolated atom previously in the forum somebody
has suggested me to do spin polarisation calculation for the isolated atom.
I have written an input file accordingly some one can see and tell me if my
input script is true. I have read the forum archives on this topic but they
are not exactly answering my question. Can somebody please help me.
*
Input file for isolated atom *

&control
calculation = 'scf',
restart_mode='from_scratch',
outdir='/home/sai/temp',
prefix='titanium'
pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',
tstress = .TRUE.,
tprnfor = .TRUE.,
/
&system
ibrav=1
celldm(1)=20,
nat=1,
ntyp=1
ecutwfc=25,
ecutrho=250,
occupations='smearing',
smearing='mv',
degauss=0.010000
nspin=2
starting_magnetization(1)=0.2
/
&electrons
conv_thr=1.D-8,
diagonalization='david',
mixing_mode='plain',
mixing_beta= 0.7,
/
ATOMIC_SPECIES
Ti  47.867  Ti.pbe-sp-van_ak.UPF
ATOMIC_POSITIONS (crystal)
Ti     0.00000000    0.00000000    0.00000000
K_POINTS GAMMA

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