Re: [Phonopy-users] Invalid MAGMOM setting

[Atsushi T. <atz...@gm...>]

Hi,

You have 50 atoms. but

In [1]: a = "-3.8 3.8 3.8 -3.8 3.8 -3.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
   ...: 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0"

In [2]: len(a.split())
Out[2]: 49

you have 49 elements of MAGMOM tag. Probably this is the reason.

Togo

On Tue, Jun 25, 2019 at 7:37 AM Luong Huu Duc <161...@st...> wrote:
>
> Dear Prof. Togo,
>
> Dear phonopy's users,
>
> I got an error when set up MAGMOM for magnetic structure. Could you please help me struggle with this? I appreciate any help.
>
> I followed the instruction https://atztogo.github.io/phonopy/setting-tags.html#magmom and set magmom.conf like this based on vasp results
>
> =============
>
> MAGMOM = -3.8 3.8 3.8 -3.8 3.8 -3.8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
>
> =============
>
> However, I got an error.
>
> =============
>
> Invalid MAGMOM setting
>
> =============
>
> Thank you so much!
>
> Best regards!
>
> Luong Huu Duc
>
>
> vasp results
>
> =============
>
>  magnetization (x)
>
>
>
> # of ion     s       p       d       tot
>
> ----------------------------------------
>
>   1       -0.019  -0.016  -3.749  -3.785
>
>   2        0.019   0.016   3.749   3.785
>
>   3        0.019   0.016   3.749   3.785
>
>   4       -0.019  -0.016  -3.749  -3.785
>
>   5        0.021   0.018   3.729   3.768
>
>   6       -0.021  -0.018  -3.729  -3.768
>
>   7       -0.002  -0.003   0.000  -0.004
>
>   8        0.002   0.003   0.000   0.004
>
>   9        0.003   0.007   0.000   0.009
>
>  10       -0.003  -0.007   0.000  -0.009
>
>  11       -0.003  -0.007   0.000  -0.009
>
>  12        0.003   0.007   0.000   0.009
>
>  13       -0.002  -0.005   0.000  -0.008
>
>  14        0.002   0.005   0.000   0.008
>
>  15        0.000   0.000   0.000   0.000
>
>  16        0.000   0.000   0.000   0.000
>
>  17        0.000   0.000   0.000   0.000
>
>  18        0.000   0.000   0.000   0.000
>
>  19       -0.004  -0.006   0.000  -0.010
>
>  20        0.004   0.006   0.000   0.010
>
>  21        0.004   0.006   0.000   0.010
>
>  22       -0.004  -0.006   0.000  -0.010
>
>  23        0.002   0.014   0.000   0.016
>
>  24       -0.002  -0.014   0.000  -0.016
>
>  25        0.003   0.017   0.000   0.021
>
>  26       -0.003  -0.017   0.000  -0.021
>
>  27       -0.003  -0.017   0.000  -0.021
>
>  28        0.003   0.017   0.000   0.021
>
>  29       -0.004  -0.013   0.000  -0.017
>
>  30        0.004   0.013   0.000   0.017
>
>  31        0.004   0.013   0.000   0.017
>
>  32       -0.004  -0.013   0.000  -0.017
>
>  33       -0.004  -0.010   0.000  -0.014
>
>  34        0.004   0.010   0.000   0.014
>
>  35        0.004   0.010   0.000   0.014
>
>  36       -0.004  -0.010   0.000  -0.014
>
>  37       -0.005  -0.019   0.000  -0.024
>
>  38        0.005   0.019   0.000   0.024
>
>  39        0.002   0.005   0.000   0.007
>
>  40       -0.002  -0.005   0.000  -0.007
>
>  41       -0.002  -0.008   0.000  -0.009
>
>  42        0.002   0.008   0.000   0.009
>
>  43        0.004   0.018   0.000   0.022
>
>  44       -0.004  -0.018   0.000  -0.022
>
>  45       -0.004  -0.018   0.000  -0.022
>
>  46        0.004   0.018   0.000   0.022
>
>  47       -0.003  -0.006   0.000  -0.009
>
>  48        0.003   0.006   0.000   0.009
>
>  49        0.003   0.006   0.000   0.009
>
>  50       -0.003  -0.006   0.000  -0.009
>
> =======
>
>
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-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...