[Pw_forum] convergence not achieved after 100 iteration for 24 atom cluster

[Giuseppe Mattioli]

Dear unknown user
First of all we appreciate posts signed with name and scientific affiliation.
To obtain help and advice it is not useful at all to show snapshots of  
structures. We can help you only if you post complete input and output  
files, so that we can check your options and variables and we can  
possibly reproduce errors, when the calculations are not too big.
HTH
Giuseppe

project way <project.way95 at gmail.com> ha scritto:

> Dear QE users
> I simulate a cluster of Zn12O12 , but when i want to perform relaxation,
> convergence not achieved.
> estimated self accuracy energies are large and dont converge.
> I adjust mixing beta from 0.2 to 0.7 , and method of diagonalization from
> "cg" to "david" but didnt affect.
>
> the structure image is attached.
>
> Regards



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>