[QE-users] Problem with QE 6.8 and libxc (rvv10-scan)

[Christoph Wolf]

Hi all,

I am having a strange problem when using the rvv10-scan on QE6.8 compiled
with libxc-6.0.0. The calculation works without problem on QE 6.6 compiled
with the same libxc but in QE 6.8 I get the following error when using

input_dft='rvv10-scan'
     Error in routine tau_xc (5):
     This case is not implemented

Ok, this has been reported before and can be circumvented by using:

input_dft='MGGA_X_SCAN MGGA_C_SCAN'

Program PWSCF v.6.8 starts on 20Dec2021 at 14:34:22
...
     IMPORTANT: XC functional enforced from input :
     Exchange-correlation= MGGA_X_SCAN MGGA_C_SCAN
                           (   0   0   0   0   0 263 267)
...
     Estimated max dynamical RAM per process >       3.08 GB
   Using LIBXC version       =    6   0   0
*pw.x: func_info.c:71: xc_func_info_get_ext_params_default_value: Assertion
`number >=0 && number < info->ext_params.n' failed.*


A similar error has been reported for 6.7 here:
https://gitlab.com/QEF/q-e/-/issues/398

But was apparently fixed by switching to 6.8.

Anyone else facing this problem?

Best,
Chris


-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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