Dear all i am calculating electronic band structure of LaoFeP superconductor. I have two questions regarding this.<br>As I have understood from the example01, I need to perform an "scf" calculation followed by "bands" calculation. <br>
My question is <br>1) Why cant we do bands calculation alone, as all we need is energy eigen values at different k_points for all available bands. This can be done by solving Kohn-Sham equations at those k points for all bands.<br>
2) what data from scf calculation is used by bands calculation.<br><br>3)when I did scf calculation for the following input file fermienergy is not written in the output file. can somebody tell me if something is wrong?<br>
<br>&control<br>calculation ='scf'<br>restart_mode='from_scratch',<br>outdir='/home/sai/laofep/',<br>prefix='laofep'<br>pseudo_dir='/home/sai/softwares/espresso-4.1.2/pseudo'<br>
/<br>&system<br>ibrav=0,<br>celldm(1)=7.487,<br>celldm(3)=16.083,<br>nat=8,<br>ntyp=4,<br>ecutwfc=50,<br>ecutrho=500,<br>occupations='fixed',<br>nbnd=38,<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>La 138.905 La.pw91-nsp-van.UPF<br>O 15.999 O.pw91-van_ak.UPF<br>P 30.973 P.pw91-van_ak.UPF<br>Fe 55.845 Fe.pw91-sp-van_ak.UPF<br>ATOMIC_POSITIONS (bohr)<br>
La 0.000234206 3.687761102 10.487650296<br>La 3.687732709 0.000277249 5.739475052<br>O 0.000215849 0.000260237 8.115083977<br>O 3.687739522 3.687788174 8.115072590<br>Fe 0.000245844 0.000231960 0.091985046<br>Fe 3.687778452 3.687741841 0.091985975<br>
P 3.687720269 0.000225890 14.089592313<br>P 0.000266430 3.687752524 2.133535171<br>K_POINTS {automatic}<br>10 10 5 0 0 0<br>CELL_PARAMETERS<br>0.985045304 0.000000280 -0.000002934<br>0.000000280 0.985045750 0.000000396<br>
-0.000004795 -0.000000455 2.142143981<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>