<div dir="ltr">Equilibrium supercell is a unit cubical box. so if its 2*2*2 cell parameters, don't we need to multiply celldm by 2?</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Jan 8, 2020 at 5:34 PM Laurent Pizzagalli <<a href="mailto:laurent.pizzagalli@univ-poitiers.fr">laurent.pizzagalli@univ-poitiers.fr</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
Dear Pooja, <br>
<br>
you should first change the line <br>
<br>
"CELL_PARAMETERS (angstrom)"<br>
<br>
to <br>
<br>
"CELL_PARAMETERS (alat)"<br>
<br>
<br>
HTH, <br>
<br>
Laurent<br>
<br>
<div>On 08/01/2020 12:57, Pooja Vyas wrote:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div>Following is my input file. Since ibrav=0, I removed celldm
and gave a run, but I face the following error:</div>
<div> </div>
<div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
task # 0<br>
from cdiaghg : error # 618<br>
S matrix not positive definite<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div><br>
</div>
<div>Input:<br>
</div>
<div>&control</div>
calculation = 'scf',<br>
prefix = '9.1334'<br>
tstress= .true.<br>
tprnfor= .true.<br>
outdir = '/home/userpooja/cao.oct/'<br>
pseudo_dir = '/home/userpooja/cao.oct/pseudo/'<br>
/<br>
&system<br>
ibrav = 0,<br>
celldm(1)=9.1334,<br>
nat = 64,<br>
ntyp = 2,<br>
ecutwfc = 100,<br>
/<br>
&electrons<br>
mixing_beta = 0.7<br>
<br>
/<br>
<br>
ATOMIC_SPECIES<br>
<br>
Ca 40.078 Ca.pbe-nsp-van.UPF<br>
O 15.999 O.pbe-van_ak.UPF<br>
<br>
ATOMIC_POSITIONS (angstrom) <br>
Ca 2.4165926060 2.4165926060 0.0000000000<br>
Ca 0.0000000000 0.0000000000 0.0000000000<br>
Ca 2.4165926060 0.0000000000 2.4165926060<br>
Ca 0.0000000000 2.4165926060 2.4165926060<br>
O 4.8331852120 4.8331852120 2.4165926060<br>
O 2.4165926060 2.4165926060 2.4165926060<br>
O 4.8331852120 2.4165926060 4.8331852120<br>
O 2.4165926060 4.8331852120 4.8331852120<br>
Ca 2.4165926060 2.4165926060 4.8331852120<br>
Ca 0.0000000000 0.0000000000 4.8331852120<br>
Ca 2.4165926060 0.0000000000 7.2497778180<br>
Ca 0.0000000000 2.4165926060 7.2497778180<br>
O 4.8331852120 4.8331852120 7.2497778180<br>
O 2.4165926060 2.4165926060 7.2497778180<br>
O 4.8331852120 2.4165926060 9.6663704240<br>
O 2.4165926060 4.8331852120 9.6663704240<br>
Ca 2.4165926060 7.2497778180 0.0000000000<br>
Ca 0.0000000000 4.8331852120 0.0000000000<br>
Ca 2.4165926060 4.8331852120 2.4165926060<br>
Ca 0.0000000000 7.2497778180 2.4165926060<br>
O 4.8331852120 9.6663704240 2.4165926060<br>
O 2.4165926060 7.2497778180 2.4165926060<br>
O 4.8331852120 7.2497778180 4.8331852120<br>
O 2.4165926060 9.6663704240 4.8331852120<br>
Ca 2.4165926060 7.2497778180 4.8331852120<br>
Ca 0.0000000000 4.8331852120 4.8331852120<br>
Ca 2.4165926060 4.8331852120 7.2497778180<br>
Ca 0.0000000000 7.2497778180 7.2497778180<br>
O 4.8331852120 9.6663704240 7.2497778180<br>
O 2.4165926060 7.2497778180 7.2497778180<br>
O 4.8331852120 7.2497778180 9.6663704240<br>
O 2.4165926060 9.6663704240 9.6663704240<br>
Ca 7.2497778180 2.4165926060 0.0000000000<br>
Ca 4.8331852120 0.0000000000 0.0000000000<br>
Ca 7.2497778180 0.0000000000 2.4165926060<br>
Ca 4.8331852120 2.4165926060 2.4165926060<br>
O 9.6663704240 4.8331852120 2.4165926060<br>
O 7.2497778180 2.4165926060 2.4165926060<br>
O 9.6663704240 2.4165926060 4.8331852120<br>
O 7.2497778180 4.8331852120 4.8331852120<br>
Ca 7.2497778180 2.4165926060 4.8331852120<br>
Ca 4.8331852120 0.0000000000 4.8331852120<br>
Ca 7.2497778180 0.0000000000 7.2497778180<br>
Ca 4.8331852120 2.4165926060 7.2497778180<br>
O 9.6663704240 4.8331852120 7.2497778180<br>
O 7.2497778180 2.4165926060 7.2497778180<br>
O 9.6663704240 2.4165926060 9.6663704240<br>
O 7.2497778180 4.8331852120 9.6663704240<br>
Ca 7.2497778180 7.2497778180 0.0000000000<br>
Ca 4.8331852120 4.8331852120 0.0000000000<br>
Ca 7.2497778180 4.8331852120 2.4165926060<br>
Ca 4.8331852120 7.2497778180 2.4165926060<br>
O 9.6663704240 9.6663704240 2.4165926060<br>
O 7.2497778180 7.2497778180 2.4165926060<br>
O 9.6663704240 7.2497778180 4.8331852120<br>
O 7.2497778180 9.6663704240 4.8331852120<br>
Ca 7.2497778180 7.2497778180 4.8331852120<br>
Ca 4.8331852120 4.8331852120 4.8331852120<br>
Ca 7.2497778180 4.8331852120 7.2497778180<br>
Ca 4.8331852120 7.2497778180 7.2497778180<br>
O 9.6663704240 9.6663704240 7.2497778180<br>
O 7.2497778180 7.2497778180 7.2497778180<br>
O 9.6663704240 7.2497778180 9.6663704240<br>
O 7.2497778180 9.6663704240 9.6663704240<br>
<br>
CELL_PARAMETERS (angstrom)<br>
2.0 0.0 0.0<br>
0.0 2.0 0.0<br>
0.0 0.0 2.0<br>
<br>
K_POINTS (automatic)<br>
11 11 11 1 1 1<br>
<br>
</div>
<br>
<fieldset></fieldset>
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</blockquote>
<br>
<pre cols="72">--
,,, __,
/'^'\ |__|
( o o ) |
--------------------------------------------------oOOO--(_)--OO|o------
<a href="mailto:Laurent.Pizzagalli@univ-poitiers.fr" target="_blank"><Laurent.Pizzagalli@univ-poitiers.fr></a>
<a href="http://laurent.pizzagalli.free.fr/" target="_blank">http://laurent.pizzagalli.free.fr/</a> 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.
----------------------------------------------------\ (----( )-------
\_) ) /
(_/
</pre>
</div>
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