<div dir="ltr"><div>Respected sir,</div><div>I understand completely that 2*2*2 takes time, but in my case, the iteration doesn't even start.<br></div><div>Though I shall perform convergence, but can you suggest any specific numbers for both these parameters (cutoff and k-point) suitable for my input?<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Jan 9, 2020 at 4:40 PM Tone Kokalj <<a href="mailto:tone.kokalj@ijs.si">tone.kokalj@ijs.si</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Pooja,<br>
<br>
All seems fine. Note that calculation of (2x2x2) supercell takes<br>
considerably longer than that of the (1x1x1) unit cell.<br>
<br>
Are you sure you need that high cutoff energy and that dense k-point<br>
grid? If you reduce these two then the calculation will run faster.<br>
<br>
Best regards,<br>
Tone Kokalj<br>
-- <br>
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia <br>
(tel: +386-1-477-3523 // fax: +386-1-251-9385)<br>
<br>
<br>
On Thu, 2020-01-09 at 15:13 +0530, Pooja Vyas wrote:<br>
> Following is my input file:<br>
> &control<br>
> calculation = 'scf',<br>
> prefix = '9.1334'<br>
> tstress= .true.<br>
> tprnfor= .true.<br>
> outdir = '/home/user/cao.oct/'<br>
> pseudo_dir = '/home/user/cao.oct/pseudo/'<br>
> /<br>
> &system<br>
> ibrav = 0,<br>
> celldm(1)=9.1334, <br>
> nat = 64,<br>
> ntyp = 2,<br>
> ecutwfc = 100,<br>
> /<br>
> &electrons<br>
> mixing_beta = 0.7<br>
> <br>
> /<br>
> <br>
> ATOMIC_SPECIES<br>
> <br>
> Ca 40.078 Ca.pbe-nsp-van.UPF<br>
> O 15.999 O.pbe-van_ak.UPF<br>
> <br>
> ATOMIC_POSITIONS (angstrom) <br>
> Ca 2.4165926060 2.4165926060 0.0000000000<br>
> Ca 0.0000000000 0.0000000000 0.0000000000<br>
> Ca 2.4165926060 0.0000000000 2.4165926060<br>
> Ca 0.0000000000 2.4165926060 2.4165926060<br>
> O 4.8331852120 4.8331852120 2.4165926060<br>
> O 2.4165926060 2.4165926060 2.4165926060<br>
> O 4.8331852120 2.4165926060 4.8331852120<br>
> O 2.4165926060 4.8331852120 4.8331852120<br>
> Ca 2.4165926060 2.4165926060 4.8331852120<br>
> Ca 0.0000000000 0.0000000000 4.8331852120<br>
> Ca 2.4165926060 0.0000000000 7.2497778180<br>
> Ca 0.0000000000 2.4165926060 7.2497778180<br>
> O 4.8331852120 4.8331852120 7.2497778180<br>
> O 2.4165926060 2.4165926060 7.2497778180<br>
> O 4.8331852120 2.4165926060 9.6663704240<br>
> O 2.4165926060 4.8331852120 9.6663704240<br>
> Ca 2.4165926060 7.2497778180 0.0000000000<br>
> Ca 0.0000000000 4.8331852120 0.0000000000<br>
> Ca 2.4165926060 4.8331852120 2.4165926060<br>
> Ca 0.0000000000 7.2497778180 2.4165926060<br>
> O 4.8331852120 9.6663704240 2.4165926060<br>
> O 2.4165926060 7.2497778180 2.4165926060<br>
> O 4.8331852120 7.2497778180 4.8331852120<br>
> O 2.4165926060 9.6663704240 4.8331852120<br>
> Ca 2.4165926060 7.2497778180 4.8331852120<br>
> Ca 0.0000000000 4.8331852120 4.8331852120<br>
> Ca 2.4165926060 4.8331852120 7.2497778180<br>
> Ca 0.0000000000 7.2497778180 7.2497778180<br>
> O 4.8331852120 9.6663704240 7.2497778180<br>
> O 2.4165926060 7.2497778180 7.2497778180<br>
> O 4.8331852120 7.2497778180 9.6663704240<br>
> O 2.4165926060 9.6663704240 9.6663704240<br>
> Ca 7.2497778180 2.4165926060 0.0000000000<br>
> Ca 4.8331852120 0.0000000000 0.0000000000<br>
> Ca 7.2497778180 0.0000000000 2.4165926060<br>
> Ca 4.8331852120 2.4165926060 2.4165926060<br>
> O 9.6663704240 4.8331852120 2.4165926060<br>
> O 7.2497778180 2.4165926060 2.4165926060<br>
> O 9.6663704240 2.4165926060 4.8331852120<br>
> O 7.2497778180 4.8331852120 4.8331852120<br>
> Ca 7.2497778180 2.4165926060 4.8331852120<br>
> Ca 4.8331852120 0.0000000000 4.8331852120<br>
> Ca 7.2497778180 0.0000000000 7.2497778180<br>
> Ca 4.8331852120 2.4165926060 7.2497778180<br>
> O 9.6663704240 4.8331852120 7.2497778180<br>
> O 7.2497778180 2.4165926060 7.2497778180<br>
> O 9.6663704240 2.4165926060 9.6663704240<br>
> O 7.2497778180 4.8331852120 9.6663704240<br>
> Ca 7.2497778180 7.2497778180 0.0000000000<br>
> Ca 4.8331852120 4.8331852120 0.0000000000<br>
> Ca 7.2497778180 4.8331852120 2.4165926060<br>
> Ca 4.8331852120 7.2497778180 2.4165926060<br>
> O 9.6663704240 9.6663704240 2.4165926060<br>
> O 7.2497778180 7.2497778180 2.4165926060<br>
> O 9.6663704240 7.2497778180 4.8331852120<br>
> O 7.2497778180 9.6663704240 4.8331852120<br>
> Ca 7.2497778180 7.2497778180 4.8331852120<br>
> Ca 4.8331852120 4.8331852120 4.8331852120<br>
> Ca 7.2497778180 4.8331852120 7.2497778180<br>
> Ca 4.8331852120 7.2497778180 7.2497778180<br>
> O 9.6663704240 9.6663704240 7.2497778180<br>
> O 7.2497778180 7.2497778180 7.2497778180<br>
> O 9.6663704240 7.2497778180 9.6663704240<br>
> O 7.2497778180 9.6663704240 9.6663704240<br>
> <br>
> CELL_PARAMETERS (alat)<br>
> 2.0 0.0 0.0<br>
> 0.0 2.0 0.0<br>
> 0.0 0.0 2.0<br>
> <br>
> K_POINTS (automatic)<br>
> 11 11 11 1 1 1<br>
> <br>
> But the iteration does not start and the calculation doesn't proceed<br>
> and gets stuck at the following point:<br>
> Dense grid: 823321 G-vectors FFT dimensions: ( 120, 120,<br>
> 120)<br>
> <br>
> Estimated max dynamical RAM per process > 794.24 MB<br>
> <br>
> Estimated total dynamical RAM > 31.02 GB<br>
> <br>
> Check: negative core charge= -0.000001<br>
> <br>
> Initial potential from superposition of free atoms<br>
> <br>
> starting charge 511.82530, renormalised to 512.00000<br>
> <br>
> negative rho (up, down): 5.921E-03 0.000E+00<br>
> Starting wfcs are 448 randomized atomic wfcs<br>
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