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 <[email protected]>:
> 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： [email protected] [email protected]
>
> _______________________________________________
> Pw_forum mailing list
> [email protected]
> http://pwscf.org/mailman/listinfo/pw_forum
>
_______________________________________________
Pw_forum mailing list
[email protected]
http://pwscf.org/mailman/listinfo/pw_forum
