<br><br><div class="gmail_quote">On Sat, Mar 2, 2013 at 4:01 PM, Varadharajan Srinivasan <span dir="ltr"><<a href="mailto:varadharajan.srinivasan@gmail.com" target="_blank">varadharajan.srinivasan@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">For instance, if I try the following input file :<br> &control<br> calculation = 'scf'<br> restart_mode='from_scratch',<br>
prefix='si',<br> pseudo_dir = '/home/vardha/pseud',<br>
outdir='/home/vardha/scr/'<br> nstep = 2000,<br> tprnfor=.true.<br> tstress=.true.<br> etot_conv_thr = 1.0d-8,<br> forc_conv_thr = 1.0d-4<br> dt = 60.0<br> /<br> &system<br> ibrav= 2, celldm(1) = 10.35, nat= 2, ntyp= 1,<br>
ecutwfc= 20.0,<br> ecutrho=80.0,<br> nr3 = 28<br></blockquote><div>nr1, nr2 and nr3 are a three-dimensional FFT mesh and used all at a time.<br>if you are not much interested in nr1 and nr2 put its default as 24 24 and set nr3=28.<br>
i.e <br>nr1=24, nr2=24, nr3=28 ,<br><a name="id3119661"></a> </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">! occupations='smearing', smearing='marzari-vanderbilt',degauss=0.03<br>
/<br> &electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br>
mixing_beta = 0.7<br> conv_thr = 1.0d-10<br> electron_maxstep = 300<br> /<br>ATOMIC_SPECIES<br> Si 1.0 Si.pbe-NC_YK.UPF<br>ATOMIC_POSITIONS {crystal}<br>Si 0.000000000 0.000000000 0.0<br>Si 0.250000000 0.250000000 0.25<br>
K_POINTS {AUTOMATIC}<br>6 6 6 1 1 1<br><br><br><br>I get the following in the output (24 instead of the 28 that I ask for)<br><br> Dense grid: 3383 G-vectors FFT dimensions: ( 24, 24, 24)<br><br> Largest allocated arrays est. size (Mb) dimensions<br>
Kohn-Sham Wavefunctions 0.03 Mb ( 429, 4)<br> NL pseudopotentials 0.05 Mb ( 429, 8)<br> Each V/rho on FFT grid 0.21 Mb ( 13824)<br> Each G-vector array 0.03 Mb ( 3383)<br>
G-vector shells 0.00 Mb ( 75)<br> Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 0.10 Mb ( 429, 16)<br> Each subspace H/S matrix 0.00 Mb ( 16, 16)<br>
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)<br> Arrays for rho mixing 1.69 Mb ( 13824, 8)<br><br><br>Thanks and best regards,<br>Vardha.<div class="HOEnZb"><div class="h5">
<br><br><br><div class="gmail_quote">
On Fri, Mar 1, 2013 at 9:17 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>On Fri, 2013-03-01 at 20:18 +0530, Varadharajan Srinivasan wrote:<br>
> I am unable to set a value for the FFT grid parameter value nr3 in my<br>
> calculations. I am using espresso-5.0.3 (5.0.2 with the patch). The<br>
> code seems to ignore my settings given in the input file (in the<br>
> &system) section.<br>
<br>
</div>please provide an example. The simple test I just tried works<br>
<span><font color="#888888"><br>
P.<br>
--<br>
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy<br>
<br>
<br>
<br>
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