ABINIT Discussion Forums

Dear All,

I have an input file that hangs when I set nysm to 1. Does anybody know what I am doing wrong? Might this be a bug? Thanks in advance.

the input file:

occopt 1
ngkpt 3 3 3
acell 7.2112707142 7.2112707142 7.2112707142
ntypat 1
typat 1 1
natom 2
ecut 10
tolvrs 1e-15
nsym 1
xred
-0.125 0.125 -0.25
0.125 -0.125 0.25

znucl
14
14

rprim
-0.5 0.5 0.7071067811865001
0.5 -0.5 0.7071067811865001
0.5 0.5 -0.7071067811865001


My files file

input1_1
out
xi
xo
x
14si.pspnc


The output

.....
ingeo : takes atomic coordinates from input array xred

symlatt : the Bravais lattice is cF (face-centered cubic)

symlatt : the Bravais lattice is cF (face-centered cubic)

symbrav : COMMENT -
The Bravais lattice determined only from the primitive
vectors, bravais(1)= 7, is more symmetric
than the real one, iholohedry= 1, obtained by taking into
account the atomic positions. Start deforming the primitive vector set.

symbrav : found invariant axis, jaxis= 13

symlatt : the Bravais lattice is hR (rhombohedral)
[HANGS]

Hi dfgtyx,
i think you have to put (tolvrs 1.e-15) and you have two atom but there is one potential in your files.