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Re: [abinit-forum] Potential-based CG line minimization has trouble to converge


Chronological Thread 
  • From: Hongjun Xiang <xhongjun@mail.ustc.edu.cn>
  • To: <forum@abinit.org>
  • Subject: Re: [abinit-forum] Potential-based CG line minimization has trouble to converge
  • Date: Thu, 28 Nov 2002 21:11:27 +0800 (CST)

Dear users of ABINIT:
Because ABINIT don't have the TM-type pseudopotential for In ,I have
generate a FHI pseudopotential.
Here is my input file:
49.00 8 3 8 0.00 : z nc nv iexc rnlc
1 0 2.00 : n l f
2 0 2.00
2 1 6.00
3 0 2.00
3 1 6.00
3 2 10.00
4 0 2.00
4 1 6.00
4 2 10.00
5 0 2.00
5 1 1.00
2 t : lmax s_pp_def
0 2.08 0.00 t
1 2.30 0.00 t
2 2.08 0.00 t

I treat the 4d as valence electron.I know Wurtzite InN has zero gap in LDA
,but I already use gauss smear(occupt= 7 and tsmear=0.04).In general,
SCF should converge in less than 50 steps,but it have not received
the converge in 100 steps,Is that something wrong?
Though I don't think increase the nstep will help,I will try it.

Thanks a lot,

Xianghjun




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