[Pw_forum] convergence

[Arles V. Gil Rebaza]

Dear Fan Tian, why do you used?

     ibrav = 14,
     celldm(4) = 0,
     celldm(5) = 0,
     celldm(6) = 0,
celldm(4)=0 means that cos(alpha)=0   so alpha=90°
the same for celldm(5) and celldm(6), so this is an orthorhombic structure

8          Orthorhombic P                  celldm(2)=b/a
                                             celldm(3)=c/a
      v1 = (a,0,0),  v2 = (0,b,0), v3 = (0,0,c)

-----------------------------------------
K_POINTS tpiba
1
   0.000000000    0.000000000    0.000000000      1.000000000

try with

K_POINTS gamma


best

Dr. Arles V. Gil Rebaza
Instituto de Fisica La Plata - Argentina

2015-06-07 4:57 GMT-03:00 Fan Tian <lesite at live.cn>:

> Dear all,
> I am doing relax for my BiPO4 surface structure by using a slab model. but
> my BFGS steps seems not conveging. Attached is my input file.how can i
> improve it?
>
> Kind regards
> --
> Fan Tian； School of Chemistry and Environmental Engineering， Wuhan
> Institute of Technology Wuhan 430072 Hubei, PR China TEL:+86 15827220613
> Email： lesite at live.cn lesite2009 at gmail.com
>
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