[Wien] (no subject)

[Ghazal Bishal]

Dear Lyudmila , Thank you so much for your kind information.



Best wishes
Ghazal

On Sat, Mar 30, 2013 at 5:00 PM, Добышева Людмила <lyuka17 at mail.ru> wrote:
> 30.03.2013 12:07, Ghazal Bishal wrote:
>>>
>>> i do initialization and initso and
>>> runsp_lapw - so again , but this error was appeared . in the struct
>>> file before so we have 3 inequvalent atoms but after so we have 4
>>> inequvalent atoms . i send to you struct and in2c files .
>
>
> Dear Ghazal,
>
> The struct file looks for me o'k.
> The in2c file certainly does not correspond to the struct file:
> You see: only three atoms are described in it:
>   0 0  4 0  4 4  6 0  6 4
>   0 0  4 0  4 4  6 0  6 4
>   0 0  2 0  4 0  4 4  6 0  6 4
>
> I don't know why initso does not make in2c correctly. I have also met such
> cases when I had to use in addition the usual initialization procedure by
> init_lapw with the new struct file from initso.
> Repeat in a fresh directory init_lapw with your 4 atoms struct file (do
> refuse when nn and sgroup suggest you to change the struct file). At this
> procedure you'll obtain in2 file that will suit. Rename it to in2c.
>
> By the way, the program lstart gives two warnings:
> 1) the R0 parameter of Ca atom is too large (0.0001) and should be changed
> to 0.00005.
> 2) There is a leakage of electrons from Mn atomic sphere. As there is no
> room for the larger sphere, you are to change the energy parameter in lstart
> program (instead of -6 default value take -8 Ry.)
> I am sending you what I have received in this procedure, I have also changed
> Rmt's due to initrmt suggestion.
>
>
> Best regards
>   Lyudmila Dobysheva
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