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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