[Pw_forum] DOS

alamgir kabir alam_215 at yahoo.com
Mon Aug 23 18:58:50 CEST 2010


Hi,
I am calculating the DOS of states of free Pt atom and using the following input file for SCF calculation, but it is giving me negative DOS, Can you please help me how can I get rid from this and get the proper DOS.
Thank you
 
&control
    title = 'Pt',
    calculation = 'scf',
    restart_mode = 'from_scratch',
    nstep = 100,
    tprnfor = .TRUE.,
    outdir = './tmp',
    prefix = 'Pt',
    forc_conv_thr = 1.0D-4,
    disk_io = 'high',
    pseudo_dir = './pseudo'
 /
 &system
    ibrav=  0,
    celldm(1)= 15 ,
    nat=1, ntyp= 1,
    ecutwfc = 35,
    ecutrho = 400,
    starting_magnetization(1)=0.5,
    nspin=2,
    nbnd=28,
    occupations='smearing', smearing='mv', degauss=0.008
 /
 &electrons
 !   conv_thr = 5.0d-8,
    mixing_beta = 0.5,
    diagonalization = 'david',
    startingpot = 'atomic',
    startingwfc = 'atomic'
 /
 &ions
     ion_dynamics='bfgs'
 /
ATOMIC_SPECIES
Pt 195.084  Pt.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS (alat)
Pt       0.0    0.0   0.0
K_POINTS automatic
1 1 1  0 0 0
CELL_PARAMETERS {cubic}
CELL_PARAMETERS {cubic}
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0



      



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