Hi Dexi,
I suspect your job converged to a very bad position. You can see this
from the SCF charge of this system.
TranSiesta: Qsol,Qtot: NaN 792.000 1.000
Normally, Qsol and Qtot should very close to each other. So you can have
a look at the Mulliken population of the siesta run which gives a
initial guess for the transiesta run.
Best regards,
Guangping
On 2015/3/5 10:14, 邵德喜 wrote:
Dear everyone:
I,m sorry to disturb but that error "NaN"(maybe not a number for
short) in transiesta calculation appears just as follows:
From SIESTA: Efermi= -5.695
qc0 : 0.000
qcn0 : NaN
nou,NGL,NGR: 1512 168 168
TranSiesta: Qsol,Qtot: NaN 792.000 1.000
siesta: Program's energy decomposition (eV):
siesta: Ebs = NaN
siesta: Eions = 50963.015191
siesta: Ena = 8705.152067
siesta: Ekin = NaN
siesta: Enl = NaN
siesta: DEna = NaN
siesta: DUscf = NaN
...
I beg anyone who get it can tell me what's the matter, and any
comments and advice will be appreciated.
Dexi Shao
