[QE-users] energy due to vacancy
Laurent Pizzagalli
laurent.pizzagalli at univ-poitiers.fr
Wed Jan 8 13:04:14 CET 2020
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
>
>
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<Laurent.Pizzagalli at univ-poitiers.fr>
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
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