[Pw_forum] Changing nr3

[Bramha Pandey]

On Sat, Mar 2, 2013 at 4:01 PM, Varadharajan Srinivasan <
varadharajan.srinivasan at gmail.com> wrote:

> 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
>
nr1, nr2 and nr3 are a three-dimensional FFT mesh and used all at a time.
if you are not much interested in nr1 and nr2 put its default as 24 24 and
set nr3=28.
i.e
nr1=24, nr2=24, 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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>
>
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-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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