On 2020-01-09 09:03, Pooja Vyas wrote:
Equilibrium supercell is a unit cubical box. so if its 2*2*2 cell
parameters, don't we need to multiply celldm by 2?
It depends on the way you specify the cell, i.e.:
1. you can multiply the celldm(1) by a factor of two, but then specify
CELL_PARAMETERS as:
CELL_PARAMETERS (alat)
1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
Note that in this case it is preferable to set ibrav=1 (i.e.
simple-cubic) and avoid CELL_PARAMETERS.
2. You can leave celldm(1) as it is, but then specify:
CELL_PARAMETERS (alat)
2.0 0.0 0.0
0.0 2.0 0.0
0.0 0.0 2.0
Best regards,
Tone Kokalj
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
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_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso [1])
users mailing list [email protected]
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_______________________________________________
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
