[QE-users] weird errors when linking with libxc

[Paolo Giannozzi]

With libxc only a few functionals - those "(with libxc)" and a few others -
currently work.

Paolo

On Sat, Mar 2, 2019 at 9:15 PM Michal Krompiec <michal.krompiec at gmail.com>
wrote:

> Hello, I compiled QE 6.4rc using Intel 2018 (with MPI and MKL), with and
> without external libxc (built with the same compilers, using either
> xconfigure recipe or the supplied configure).
> Without libxc, the tests pass without any problems, but with libxc, at
> least some pw_atom tests fail, for example atom-occ1.in:
>  grep "total ene" test.out.020319.inp\=atom-occ1.in
>      total energy              =     -98.61766236 Ry
>      total energy              =    -100.77127662 Ry
>      total energy              =    -100.25626050 Ry
>      total energy              =    -100.02110465 Ry
>      total energy              =    -100.11405100 Ry
>      total energy              =    -100.91211312 Ry
>      total energy              =     -99.79450651 Ry
>      total energy              =     -99.95305980 Ry
>      total energy              =    -100.25087371 Ry
>      total energy              =    -101.34144162 Ry
>      total energy              =     -99.77500025 Ry
>      total energy              =    -100.93029825 Ry
> grep "total ene" benchmark.out.git.inp=atom-occ1.in
>      total energy              =     -85.44517532 Ry
>      total energy              =     -85.53996012 Ry
>      total energy              =     -85.55002653 Ry
>      total energy              =     -85.55291696 Ry
>      total energy              =     -85.55383013 Ry
>      total energy              =     -85.55419500 Ry
>      total energy              =     -85.55519508 Ry
>      total energy              =     -85.55467789 Ry
>      total energy              =     -85.55485046 Ry
>      total energy              =     -85.55495416 Ry
>      total energy              =     -85.55500722 Ry
>      total energy              =     -85.55503257 Ry
>      total energy              =     -85.55504109 Ry
>      total energy              =     -85.55505508 Ry
>      total energy              =     -85.55506021 Ry
> !    total energy              =     -85.55506477 Ry
>
> Any idea what can be wrong?
> Best,
> Michal
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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