[Pw_forum] offset

[raheleh vaziri]

Dear all,
 
I have two input files. The difference between these input files is offset. Which of them is the best? Please find the attached input files.
 I am pleased if you could tell me the criterion of the determination of offset. 
 
Thanks in advance.
 
&CONTROL
  calculation  ="scf",
  pseudo_dir   = "./",
  outdir   = "./",
  prefix   = "2",
/
&SYSTEM
  ibrav= 4,
  celldm(1) = 13.9452,
  celldm(3) = 0.50220,
  nat = 21,
  ntyp= 2 ,
  ecutwfc  = 25.0,
  ecutrho = 105.0,
  occupations='smearing', smearing='marzari-vanderbilt', degauss=0.05,
/
&electrons
  diagonalization='cg',
  conv_thr  = 1.0e-7,
  mixing_beta = 0.5,
/
ATOMIC_SPECIES
C  12.00   C.pw91-van_ak.UPF
Li 6.914   Li.pw91-s-van_ak.UPF
ATOMIC_POSITIONS {angstrom}    
 C                 -2.31375055    5.60380930    1.97749928
 C                  2.60873529    5.59894992    1.97827588
 C                  1.37111491    4.88605088    1.98071055
 C                  0.14749316    5.60138230    1.98026831
 C                 -1.09012567    4.88849231    1.98354393
 C                 -1.08523445    3.47114506    1.99210730
 C                  3.83236102    4.88362824    1.98354902
 C                  3.83725009    3.46629018    1.99363246
 C                  2.59963288    2.75339819    1.99851730
 C                  1.37600716    3.46871987    1.99324416
 C                  0.13838997    2.75582789    1.99812899
 C                  0.14327905    1.33848981    2.00821243
 C                  5.06087580    2.75096849    1.99890559
 C                  5.06576489    1.33363043    2.00898904
 C                  3.82814767    0.62073845    2.01387388
 C                  2.60452196    1.33606013    2.00860075
 C                  1.36690476    0.62316813    2.01348557
 C                  6.28939060    0.61830875    2.01426218
 Li                 1.35277313    6.31968764    0.12525022
 Li                -2.31676697    4.21513012    0.13346760
 Li                 1.35260170    2.08833760    0.15666888
K_POINTS {automatic}
2 2 5 0 0 0
Or 
K_POINTS {automatic}
2 2 5 1 1 1
 
Mahkameh Vaziri
physical chemistry department
K.N.Toosi university of technology,Tehran,Iran.


      
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