[Pw_forum] PW input ibrav = 0

[Paolo Giannozzi]

The error you get cannot come from  ibrav, a, c, cell_parameter. Please do
a "diff" of the two inputs and you will find something else.

On Mon, Feb 26, 2018 at 11:48 AM, Zhou Jianqiang <jqzhou_hit at hotmail.com>
wrote:

> Dear Developers,
>
>
> I have a problem when setting ibrav = 0. I did two tests and the only
> differences between the two are:
>
>    1.
>         ibrav=  4,
>         celldm(1)=6.6893,
>         celldm(3)=1.697,
>
>    2.
>         ibrav =  0,
>         A = 3.53600 ,
>
> CELL_PARAMETERS {alat}
>   0.866025403784439  -0.500000000000000   0.000000000000000
>   0.000000000000000   1.000000000000000   0.000000000000000
>   0.000000000000000   0.000000000000000   1.697963800904977
>
> The first test can run, but the second run reports error message:
>
>      Error in routine set_dft_from_name (1):
>       conflicting values for icorr
>
>
> Can someone tell me the reason? I am using " Program PWSCF v.6.2".
>
> Many thanks!
>
> Sky
>
>
>
> *--------------------------------------------------------------------------------------------------*
> *Jianqiang (Sky) ZHOU*
>
>
> *European Theoretical Spectroscopy Facility Institut des NanoSciences de
> Paris (INSP) *
> * Sorbonne Université - Case 840 - 4 place Jussieu *
>
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>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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