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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