[QE-users] energy calculation
Pooja Vyas
poojavyas1251995 at gmail.com
Thu Jan 9 12:14:45 CET 2020
Respected sir,
I understand completely that 2*2*2 takes time, but in my case, the
iteration doesn't even start.
Though I shall perform convergence, but can you suggest any specific
numbers for both these parameters (cutoff and k-point) suitable for my
input?
On Thu, Jan 9, 2020 at 4:40 PM Tone Kokalj <tone.kokalj at ijs.si> wrote:
> Dear Pooja,
>
> All seems fine. Note that calculation of (2x2x2) supercell takes
> considerably longer than that of the (1x1x1) unit cell.
>
> Are you sure you need that high cutoff energy and that dense k-point
> grid? If you reduce these two then the calculation will run faster.
>
> Best regards,
> Tone Kokalj
> --
> Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia
> (tel: +386-1-477-3523 // fax: +386-1-251-9385)
>
>
> On Thu, 2020-01-09 at 15:13 +0530, Pooja Vyas wrote:
> > Following is my input file:
> > &control
> > calculation = 'scf',
> > prefix = '9.1334'
> > tstress= .true.
> > tprnfor= .true.
> > outdir = '/home/user/cao.oct/'
> > pseudo_dir = '/home/user/cao.oct/pseudo/'
> > /
> > &system
> > ibrav = 0,
> > celldm(1)=9.1334,
> > nat = 64,
> > ntyp = 2,
> > ecutwfc = 100,
> > /
> > &electrons
> > mixing_beta = 0.7
> >
> > /
> >
> > ATOMIC_SPECIES
> >
> > Ca 40.078 Ca.pbe-nsp-van.UPF
> > O 15.999 O.pbe-van_ak.UPF
> >
> > ATOMIC_POSITIONS (angstrom)
> > Ca 2.4165926060 2.4165926060 0.0000000000
> > Ca 0.0000000000 0.0000000000 0.0000000000
> > Ca 2.4165926060 0.0000000000 2.4165926060
> > Ca 0.0000000000 2.4165926060 2.4165926060
> > O 4.8331852120 4.8331852120 2.4165926060
> > O 2.4165926060 2.4165926060 2.4165926060
> > O 4.8331852120 2.4165926060 4.8331852120
> > O 2.4165926060 4.8331852120 4.8331852120
> > Ca 2.4165926060 2.4165926060 4.8331852120
> > Ca 0.0000000000 0.0000000000 4.8331852120
> > Ca 2.4165926060 0.0000000000 7.2497778180
> > Ca 0.0000000000 2.4165926060 7.2497778180
> > O 4.8331852120 4.8331852120 7.2497778180
> > O 2.4165926060 2.4165926060 7.2497778180
> > O 4.8331852120 2.4165926060 9.6663704240
> > O 2.4165926060 4.8331852120 9.6663704240
> > Ca 2.4165926060 7.2497778180 0.0000000000
> > Ca 0.0000000000 4.8331852120 0.0000000000
> > Ca 2.4165926060 4.8331852120 2.4165926060
> > Ca 0.0000000000 7.2497778180 2.4165926060
> > O 4.8331852120 9.6663704240 2.4165926060
> > O 2.4165926060 7.2497778180 2.4165926060
> > O 4.8331852120 7.2497778180 4.8331852120
> > O 2.4165926060 9.6663704240 4.8331852120
> > Ca 2.4165926060 7.2497778180 4.8331852120
> > Ca 0.0000000000 4.8331852120 4.8331852120
> > Ca 2.4165926060 4.8331852120 7.2497778180
> > Ca 0.0000000000 7.2497778180 7.2497778180
> > O 4.8331852120 9.6663704240 7.2497778180
> > O 2.4165926060 7.2497778180 7.2497778180
> > O 4.8331852120 7.2497778180 9.6663704240
> > O 2.4165926060 9.6663704240 9.6663704240
> > Ca 7.2497778180 2.4165926060 0.0000000000
> > Ca 4.8331852120 0.0000000000 0.0000000000
> > Ca 7.2497778180 0.0000000000 2.4165926060
> > Ca 4.8331852120 2.4165926060 2.4165926060
> > O 9.6663704240 4.8331852120 2.4165926060
> > O 7.2497778180 2.4165926060 2.4165926060
> > O 9.6663704240 2.4165926060 4.8331852120
> > O 7.2497778180 4.8331852120 4.8331852120
> > Ca 7.2497778180 2.4165926060 4.8331852120
> > Ca 4.8331852120 0.0000000000 4.8331852120
> > Ca 7.2497778180 0.0000000000 7.2497778180
> > Ca 4.8331852120 2.4165926060 7.2497778180
> > O 9.6663704240 4.8331852120 7.2497778180
> > O 7.2497778180 2.4165926060 7.2497778180
> > O 9.6663704240 2.4165926060 9.6663704240
> > O 7.2497778180 4.8331852120 9.6663704240
> > Ca 7.2497778180 7.2497778180 0.0000000000
> > Ca 4.8331852120 4.8331852120 0.0000000000
> > Ca 7.2497778180 4.8331852120 2.4165926060
> > Ca 4.8331852120 7.2497778180 2.4165926060
> > O 9.6663704240 9.6663704240 2.4165926060
> > O 7.2497778180 7.2497778180 2.4165926060
> > O 9.6663704240 7.2497778180 4.8331852120
> > O 7.2497778180 9.6663704240 4.8331852120
> > Ca 7.2497778180 7.2497778180 4.8331852120
> > Ca 4.8331852120 4.8331852120 4.8331852120
> > Ca 7.2497778180 4.8331852120 7.2497778180
> > Ca 4.8331852120 7.2497778180 7.2497778180
> > O 9.6663704240 9.6663704240 7.2497778180
> > O 7.2497778180 7.2497778180 7.2497778180
> > O 9.6663704240 7.2497778180 9.6663704240
> > O 7.2497778180 9.6663704240 9.6663704240
> >
> > CELL_PARAMETERS (alat)
> > 2.0 0.0 0.0
> > 0.0 2.0 0.0
> > 0.0 0.0 2.0
> >
> > K_POINTS (automatic)
> > 11 11 11 1 1 1
> >
> > But the iteration does not start and the calculation doesn't proceed
> > and gets stuck at the following point:
> > Dense grid: 823321 G-vectors FFT dimensions: ( 120, 120,
> > 120)
> >
> > Estimated max dynamical RAM per process > 794.24 MB
> >
> > Estimated total dynamical RAM > 31.02 GB
> >
> > Check: negative core charge= -0.000001
> >
> > Initial potential from superposition of free atoms
> >
> > starting charge 511.82530, renormalised to 512.00000
> >
> > negative rho (up, down): 5.921E-03 0.000E+00
> > Starting wfcs are 448 randomized atomic wfcs
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