[Pw_forum] bands calculation

[udayagiri sai babu]

Dear all i am calculating electronic band structure of LaoFeP
superconductor. I have two questions regarding this.
As I have understood from the example01, I need to perform an "scf"
calculation followed by "bands" calculation.
My question is
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.
2) what data from scf calculation is used by bands calculation.

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?

&control
calculation ='scf'
restart_mode='from_scratch',
outdir='/home/sai/laofep/',
prefix='laofep'
pseudo_dir='/home/sai/softwares/espresso-4.1.2/pseudo'
/
&system
ibrav=0,
celldm(1)=7.487,
celldm(3)=16.083,
nat=8,
ntyp=4,
ecutwfc=50,
ecutrho=500,
occupations='fixed',
nbnd=38,
/
&electrons
conv_thr=1.D-8,
diagonalization='david',
mixing_mode='plain',
mixing_beta= 0.7
/
ATOMIC_SPECIES
La 138.905  La.pw91-nsp-van.UPF
O 15.999 O.pw91-van_ak.UPF
P 30.973 P.pw91-van_ak.UPF
Fe 55.845 Fe.pw91-sp-van_ak.UPF
ATOMIC_POSITIONS (bohr)
La 0.000234206 3.687761102 10.487650296
La 3.687732709 0.000277249 5.739475052
O 0.000215849 0.000260237 8.115083977
O 3.687739522 3.687788174 8.115072590
Fe 0.000245844 0.000231960 0.091985046
Fe 3.687778452 3.687741841 0.091985975
P 3.687720269 0.000225890 14.089592313
P 0.000266430 3.687752524 2.133535171
K_POINTS {automatic}
10 10 5 0 0 0
CELL_PARAMETERS
0.985045304 0.000000280 -0.000002934
0.000000280 0.985045750 0.000000396
-0.000004795 -0.000000455 2.142143981

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