This is the line where the error occurs:
if(lpaw) qvanl(1:grid%mesh,:,:,:) = pawsetup%augfun(1:grid%mesh,:,:,:)
Are you sure the LDA+1/2 method is implemented for PAW? maybe it isn't. Try
first with norm-conserving, then with ultrasoft PP's
Paolo
On Sun, Feb 25, 2018 at 5:38 PM, BENYAHIA NEZ
Yes the original example of Si works, but the si.lda.0.5.out display at the
end of the file this message:
Message from routine write_upf_v2::write_inputfile:
input file not open
i'am using the qe6.2 version of quantum espresso. Thanks for your reply.
De
...and another one: does the original example work?
On Sat, Feb 24, 2018 at 9:52 PM, Paolo Giannozzi
wrote:
> Line 227 of file export_upf.f90. There is just a piece of missing
> information: code version
>
> On Sat, Feb 24, 2018 at 2:23 PM, BENYAHIA NEZHA > wrote:
>
>> Dear Quantum espresso dev
Line 227 of file export_upf.f90. There is just a piece of missing
information: code version
On Sat, Feb 24, 2018 at 2:23 PM, BENYAHIA NEZHA
wrote:
> Dear Quantum espresso developers and users,
>
> I'am trying to use the lda-1/2 for the first time to correct the band gap
> of Sb atom, i've follow
Dear Quantum espresso developers and users,
I'am trying to use the lda-1/2 for the first time to correct the band gap of Sb
atom, i've followed the example of Si in the atomic code, using the inupt file:
&input
title='Sb',
zed=51,
config='[Kr] 5s2 5p3 4d10',
iswitch=4
