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Dear Dong,

Why do you think tolvrs=1.0d-18 can guarantee a fully relaxed structure?  It 
is
only a tolerance for the SCF; you need to use a low tolmxf, the direct
criterion for geometrical optimization, instead.

Many causes can impove the SCF convergence, like tsmear.  You'd better attach
your input file.


Gunagfu Luo


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Dear abinit users:

I perform el-phon calculations using abinit 5.73 with GGA FHI pseudos.

I am sure that the structure is reasonable, and fully relaxed using
tight criteria tolvrs 1.0d-18.
but when i am performing el-phon calculation, the gs calculation with
tight criteria tolwfr 1.0d-16( even low to 1.0d-22) can not converge.

I am wondering that what's wrong with the calculation. and why is the
gs criteria tolwfr 1.0d-16 in el-phon, but tolvrs 1.0d-18 is phonon
calculation.

Regards.

Thanks in advance.


-- 
B.W. Dong
State Key Laboratory of Superhard Materials,
Jilin University, Changchun, China. 130012

tq02ksu@gmail.com [ dbw07@mails.jlu.edu.cn ]