Hi Fabrizio, Libxc is 4.3.4 as well. That is strange. Actually, when I substitute "am05" by "pbe",it does use LibXC version of PBE:Program PWSCF v.6.6 starts on 22Aug2020 at 10:20: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of
Hello Dear QE users,
I hope everybody is doing well. I am using hp.x to calculate hubbard
parameters for my structure. The first scf input is as follow:
calculation='scf',
verbosity = 'low',
restart_mode = 'from_scratch',
prefix = 'my_file',
tstress = .true.,
tprnfor = .true.,
Hello,
I tried a couple of runs with your input dft and libxc4.3.4 and I did not
face the error. Which libxc version are you using?
The fact that it works by substituting am05 with pbe could just mean that
the program just scans the 'pbe' word inside the string and uses the
ordinary internal (in
Hello, I was under impression that if LibXC library is linked with QE, then you can use almost every available XC functional. I selected AM05 functional, but PW 6.6 version gives me this error: %% Error in routine
On Sat, Aug 22, 2020 at 3:26 PM Christoph Wolf
wrote:
> Coeff (dfftp%nl(igk_k(i,kp)))=evc (i, iband)
>
> (i goes from 1 to ngk for every k-point kp). Then we thought the g-vectors
> would map as
>
> g1(dfftp%nl(igk_k(i,kp))) = g (1, igk_k(i,kp))
>
> for the first component of the g-vector but
Compare the scf and nscf results for the two sets of pseudopotentials, look
for something suspicious?
Paolo
On Sat, Aug 22, 2020 at 5:24 PM Fariba Islam wrote:
> Dear all,
> I have written a code for supercell and used ONCV PP. The SCF calculation
> converges but nscf calculation does not
Dear all,
I have written a code for supercell and used ONCV PP. The SCF calculation
converges but nscf calculation does not converge. When I change the pp and
use USPP the both scf and nscf calculation runs smoothly. But for epsilon.x
postprocessing I need ONCV. What should I do to solve this
Dear all,
We are trying to map the g-vectors to the coefficients of a wave function
(in order to extrapolate to its asymptotic value in vacuum for some STM
image simulation). After looking into some of the related codes in PP I am
still struggling and I am hoping someone with better knowledge can
Dear QE users,
Hello
I hope everybody is doing well. I am using hp.x to calculate hubbard
parameters for my structure. The first scf input is as follow:
calculation='scf',
verbosity = 'low',
restart_mode = 'from_scratch',
prefix = 'my_file',
tstress = .true.,
tprnfor = .true.,
