[Pw_forum] error of Gipaw calculation for ethonal

[Davide Ceresoli]

Dear Xue,
     I believe the problem is in the O.pbe-van_gipaw.UPF file format.
In fact, this section:
<PP_PAW>
<PP_PAW_FORMAT_VERSION>
   1
</PP_PAW_FORMAT_VERSION>
</PP_PAW>
should be added between the "</PP_RHOATOM>" and the
"<PP_GIPAW_RECONSTRUCTION_DATA>" tags in the pseudopotential file.

HTH.

Davide



On 05/09/2013 06:19 AM, Yong Xue wrote:
>
> Dear All
> I am a new user for qe. Since my case study will only take a look at into O
> elment while it contains other element which don't have a gipaw pseudo in QE.
> Then I tried to start the calculation for ethonal with by using
> C.pbe-n-kjpaw_psl.0.1.upf, H.pbe-kjpaw.upf and O.pbe-van_gipaw.upf.
> However, my gipaw calculation stopped at :
>
> negative rho (up, down): 0.369E-01 0.000E+00. Also a error were seen in the log
> file.
>
> Here is my input for gipaw: