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.kok...@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 > > _______________________________________________ > > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espre > > sso) > > users mailing list users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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