Dear All,
In the user guide, I found the following information, but where can I get the
index notation for M06 exchange included in libxc?
"In order to use libxc functionals, you can enforce them from input
by including the input_dft string in the system namelist.
Starting from v7.0 of QUANTUM ESPRESSO the only allowed notation for DFTs
that include Libxc terms is the index one. For example, to use
the libxc version of the PBE functional (both exchange and
correlation):input_dft = `XC-000I-000I-101L-130L-000I-000I' The letters I or L
next to each ID stand for Internal and libxc. This is equivalent to the
old full-name notation:input_dft = `gga_x_pbe gga_c_pbe' ***OLD*** The order
must be the usual one, namely LDA exchange, LDA correlation, GGA exchange, GGA
correlation, MGGA exchange, MGGA
correlation. libxc exchange+correlation functionals can be put in the
exchange or in the correlation slot with no difference.
The reason why the full-name notation has been disabled is to eliminate the
risk of overlaps among different names (occurring especially when combinations
of internal and libxc DFTs are used).
The complete list of libxc functionals (and their IDs) is available
at:https://www.tddft.org/programs/libxc/functionals/ Combinations of
QUANTUM ESPRESSO and libxc functionals are allowed in PW,
but some attention has to be paid to their reciprocal compatibility (see
section below).
For example, the internal exchange term of PBE together with the correlation
term of PBE in libxc is obtained by:input_dft =
`XC-001I-000I-003L-130L-000I-000I' which corresponds to the old:input_dft =
`sla pbx gga_c_pbe' ***OLD*** Note that when using GGA internal functionals
you must always specify the LDA term too, while it is not the case for
the libxc ones.
Abbreviations are allowed when zero tails are present. The above example is
still valid by putting:input_dft = `XC-001I-000I-003L-130L' since no MGGA terms
are present.
Non-local terms can be included by just adding their name after the index
notation, for example:input_dft=`XC-001i-004i-013i-vdw2'"
Best
Jibiao Li
Department of Materials Science and Engineering
Yangtze Normal University
Juxian Avenue 16, Fuling, Chongqing, China 408100
Scopus Research ID: 54944118000
Web of Science Research ID: F-1905-2016
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