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
