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 <[email protected]> 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 > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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