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[zhangtingPKU <zhangting@pku.edu.cn>]

Dear ABINIT users:

    I'm calculating the (5,5) CNT's phonon spectrum with ABINIT code, with 
the input file like in the lesson_rf2. But I found that the first database, 
which is the initio SCF calculation, converges very slow. With the accuracy 
in the lesson, tolvrs=1E-18, the calculation has already run for about 600 
SCF-steps, but has not reached the convergence condition yet. In fact it 
oscillates at about deltavrs = 1E-17 ~ 1E-16. My question is that in the 
first step in a phonon calculation, does it really necessary to set a 
converge condition as telvrs=1E-18 ? Or am I got something wrong within the 
input file, such that it can't reach the converge condition?(My input files 
is attached) Thanks!


                        

　　　　　　　　致
礼！

                                
　　　　　　　　zhangtingPKU
　　　　　　　　zhangting@pku.edu.cn
　　　　　　　　　　2006-06-06

Attachment: scf.in
Description: Binary data