This error info. has already told you how to fix this problem:
ibrav=0: must read cell parameters
So you must use CELL PARAMETERS in the input file.
Neelam Swarnkar 于2020年7月4日周六 下午9:33写道：
> Thanks for reply Yue-Wen
>
> I used the supercell 001 file to further calculation of SCF. in QE-6.3
>
>
Thanks for your answer.
Regards
El jue., 2 jul. 2020 a las 2:51, Lorenzo Paulatto ()
escribió:
> Hello Felipe,
> > K_POINTS (gamma)?
>
> This syntax is betterm because the code will use the property of the
> Gamma-point to use real-valued wavefunctions, saving half the memory and
> the time
Dear all,
I am creating US-PPs and PAWs with the atomic code of QE at least for
all the actinides at the moment. I hope the project will be finished by
the end of the year and will result in a publication :).
Best regards,
Malte
Am 05.07.20 um 16:35 schrieb Lorenzo Paulatto:
Hello,
you
Dear Anibal
What kind of NC/USPP have you used? For gold, i.e. how many valence
electrons? Also, did you use a wide energy range in turbo_spectrum? As
far as I remember you might want to go up to 150-200 eV (if not more for
some cases) to be converged with respect to sum rule.
Best
Hello,
you can find some pseudopotentials for some heavier elements by
selecting another library in the left column of the web page.
A part from that, building pseudpotentials for these heavy elements is a
very difficult task. I doubt that anybody will tackle it (especially for
the
Dear Nawaf,
You may be running out of memory. Try setting ecutfock=ecutwfc (or, at
most, 2*ecutwfc).
Best,
Michal Krompiec
Merck
On Sun, Jul 5, 2020 at 11:58 AM Nawaf A wrote:
> Dear QE users.
> I am trying to do an HSE calculation of 47 atoms (with 1 defect)
> calculation, but the calculations
Dear QE users.
I am trying to do an HSE calculation of 47 atoms (with 1 defect)
calculation, but the calculations stop after the PBE calculation. The
calculations run through the entire allotted time without printing any
output for the ACE calculation, I think the ACE calculation is not getting
Dear all,
I would like to evaluate the magnetic dipole matrix L_mn = < m | L | n > using
QE.
Relevant routines are in orbm_kubo.f90 which implements the orbital
magnetization
\sum_n < n | L | n > using the berry phase method (Phys. Rev. B 74, 024408). I
managed
to modify the code to print out
