Hi everybody<br>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. <br>
<b><br>Input file for isolated atom </b> <br><br>&control<br>calculation = 'scf',<br>restart_mode='from_scratch',<br>outdir='/home/sai/temp',<br>prefix='titanium'<br>pseudo_dir='/home/sai/softwares/espresso-4.0.1/pseudo/',<br>
tstress = .TRUE.,<br>tprnfor = .TRUE.,<br>/<br>&system<br>ibrav=1<br>celldm(1)=20,<br>nat=1,<br>ntyp=1<br>ecutwfc=25,<br>ecutrho=250,<br>occupations='smearing',<br>smearing='mv',<br>degauss=0.010000<br>
nspin=2<br>starting_magnetization(1)=0.2<br>/<br>&electrons<br>conv_thr=1.D-8,<br>diagonalization='david',<br>mixing_mode='plain',<br>mixing_beta= 0.7,<br>/<br>ATOMIC_SPECIES<br>Ti 47.867 Ti.pbe-sp-van_ak.UPF<br>
ATOMIC_POSITIONS (crystal)<br>Ti 0.00000000 0.00000000 0.00000000<br>K_POINTS GAMMA<br clear="all"><br>-- <br>U.Saibabu<br>PhD student,<br>Deformation mechanisms modeling group,<br>Materials engineering department,<br>
IISc Bangalore,<br>India.<br><br>