[Pw_forum] Changing nr3

[Varadharajan Srinivasan]

For instance, if I try the following input file :
 &control
    calculation = 'scf'
    restart_mode='from_scratch',
    prefix='si',
    pseudo_dir = '/home/vardha/pseud',
    outdir='/home/vardha/scr/'
    nstep = 2000,
    tprnfor=.true.
    tstress=.true.
    etot_conv_thr = 1.0d-8,
    forc_conv_thr = 1.0d-4
    dt = 60.0
 /
 &system
    ibrav=  2, celldm(1) = 10.35, nat=  2, ntyp= 1,
    ecutwfc= 20.0,
    ecutrho=80.0,
    nr3 = 28
!    occupations='smearing', smearing='marzari-vanderbilt',degauss=0.03
 /
 &electrons
    diagonalization='david'
    mixing_mode = 'plain'
    mixing_beta = 0.7
    conv_thr =  1.0d-10
    electron_maxstep = 300
 /
ATOMIC_SPECIES
 Si  1.0 Si.pbe-NC_YK.UPF
ATOMIC_POSITIONS {crystal}
Si       0.000000000   0.000000000   0.0
Si       0.250000000   0.250000000   0.25
K_POINTS {AUTOMATIC}
6 6 6 1 1 1



I get the following in the output     (24 instead of the 28 that I ask for)

 Dense  grid:     3383 G-vectors     FFT dimensions: (  24,  24,  24)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.03 Mb     (    429,    4)
        NL pseudopotentials             0.05 Mb     (    429,    8)
        Each V/rho on FFT grid          0.21 Mb     (  13824)
        Each G-vector array             0.03 Mb     (   3383)
        G-vector shells                 0.00 Mb     (     75)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions         0.10 Mb     (    429,   16)
        Each subspace H/S matrix        0.00 Mb     (  16,  16)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      8,    4)
        Arrays for rho mixing           1.69 Mb     (  13824,   8)


Thanks and best regards,
Vardha.


On Fri, Mar 1, 2013 at 9:17 PM, Paolo Giannozzi <giannozz at democritos.it>wrote:

> On Fri, 2013-03-01 at 20:18 +0530, Varadharajan Srinivasan wrote:
> > I am unable to set a value for the FFT grid parameter value nr3 in my
> > calculations. I am using espresso-5.0.3 (5.0.2 with the patch). The
> > code seems to ignore my settings given in the input file (in the
> > &system) section.
>
> please provide an example. The simple test I just tried works
>
> P.
> --
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
>
>
>
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