[Pw_forum] Anti-ferromagnetic Problem

[Paolo Giannozzi]

r95222066 at ntu.edu.tw wrote:

>      ntyp= 3

3 atomic species

> ATOMIC_SPECIES
>   Ca 40.08  Ca.pbe-sp-van_ak.UPF
>    Co2 58.9332  Co.pbe-n-van.UPF
>    Co3 58.9332  Co.pbe-n-van.UPF
>    O4 15.9994  O.pbe-rrkjus.UPF

4 atomic species

> Warning: card   O4 15.9994  O.PBE-RRKJUS.UPF ignored

the last one is ignored

>       from read_cards : error #        13
>       wrong index in ATOMIC_POSITIONS

at the first occurrence of atomic type O4, guess what happens

-- 
Paolo Giannozzi, Democritos and University of Udine, Italy