Equilibrium supercell is a unit cubical box. so if its 2*2*2 cell parameters, don't we need to multiply celldm by 2?
On Wed, Jan 8, 2020 at 5:34 PM Laurent Pizzagalli < [email protected]> wrote: > Dear Pooja, > > you should first change the line > > "CELL_PARAMETERS (angstrom)" > > to > > "CELL_PARAMETERS (alat)" > > > HTH, > > Laurent > > On 08/01/2020 12:57, Pooja Vyas wrote: > > Following is my input file. Since ibrav=0, I removed celldm and gave a > run, but I face the following error: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from cdiaghg : error # 618 > S matrix not positive definite > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Input: > &control > calculation = 'scf', > prefix = '9.1334' > tstress= .true. > tprnfor= .true. > outdir = '/home/userpooja/cao.oct/' > pseudo_dir = '/home/userpooja/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 (angstrom) > 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 > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list > [email protected]https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > ,,, __, > /'^'\ |__| > ( o o ) | > --------------------------------------------------oOOO--(_)--OO|o------<[email protected]> > <[email protected]>http://laurent.pizzagalli.free.fr/ > Tel +33 549 49 74 99 > ------------------------------------------ Fax +33 549 49 66 92 > Institut P' > Departement de Physique et de Mécanique des Matériaux > CNRS UPR 3346 > Université de Poitiers > SP2MI > TSA 41123 .oooO > 86073 Poitiers Cedex 9, FRANCE ( ) Oooo. > ----------------------------------------------------\ (----( )------- > \_) ) / > (_/ > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
