Hi all,
I am trying to carry geometry optimization simulations on Siesta, but
whenever I start the calculations are aborted and I get the following
message:
"redata: Electronic Temperature = 0.0019 Ry
redata: Fix the spin of the system = F
forrtl: severe (64): input conve
Only with a more detailed description of the whole thing. Please send the
input file so we can have a better look.
Cheers,
Marcos
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Eric Perim
> Hi all,
>
> I am trying to carry geometry optimization simulations on Siesta, but
I just changed the maximum number o CG steps and the error stopped, but now
I am getting a "Segmentation Error" message as soon as it try to start the
geometry optimization. I get it whether I try to use the mkl-serial or the
mkl-openmp version.
My input is as follows:
systemnameNeutral
Dear all siesta users:
I have calculated the mulliken population using siesta ,but I don't
know how to analyze the population?can you help me?how to transfer about the
charge of carbon atom ?the result is as follows:
siesta: Mulliken populations before mixing
mulliken: Atomic and Orbital P
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