What should you do? implement stress in the noncollinear case with GGA. Incidentally I also need it and just implemented it, but it is untested. You find it here (NO WARRANTY IT WORKS) as a "merge request" with respect to the current develop version: https://gitlab.com/QEF/q-e/merge_requests/720
Paolo On Tue, Dec 24, 2019 at 1:34 PM Jibiao Li <[email protected]> wrote: > > Hi, Lorenzo > > It complaint in the output "noncollinear stress +GGA in not implemented". > What should I do next if I insist on using spin orbital coupling ? > > Regards > > Jibiao Li > > ------------------ Original ------------------ > *From:* "Lorenzo Paulatto"<[email protected]>; > *Date:* Tue, Dec 24, 2019 07:13 PM > *To:* "Quantum ESPRESSO users Forum"<[email protected]>; > *Subject:* Re: [QE-users] Is this a bug in vc-relax of QE-6.4.1 > > I think that stress is not computed when using spin orbit coupling with > PAW datasets, it shouldn be stated in output anyway, I recommend you check. > > Regards > > -- > Lorenzo Paulatto > > On Tue, 24 Dec 2019, 03:51 Jibiao Li, <[email protected]> wrote: > >> Dear QE community, >> >> I am performing vc-relax calculations using QE-6.4.1. However, it seems >> that vc-relax does not take effect at all; the unit cell is frozen at the >> size of beginning. Please help me. >> >> OUTPUT: >> CELL_PARAMETERS angstrom >> 8.525783444 0.000815216 0.000018329 >> -4.262185569 7.385829154 -0.001218091 >> 0.000043425 -0.005001079 21.778300000 >> INPUT: >> CELL_PARAMETERS angstrom >> 8.525783444 0.000815216 0.000018329 >> -4.262185569 7.385829154 -0.001218091 >> 0.000043425 -0.005001079 21.778300000 >> >> >> &CONTROL >> calculation = 'vc-relax' , >> restart_mode = 'from_scratch' , >> outdir = './' , >> pseudo_dir = '/home/pc/pseudo/' , >> prefix = 'bulk' , >> nstep = 299 , >> / >> &SYSTEM >> ibrav = 0, >> nat = 48, >> ntyp = 2, >> ecutwfc = 49 , >> ecutrho = 591 , >> occupations = 'smearing' , >> degauss = 0.02D0 , >> smearing = 'gaussian' , >> noncolin = .true. , >> lspinorb = .true. , >> vdw_corr = 'grimme-d2' , >> / >> &ELECTRONS >> electron_maxstep = 299, >> mixing_beta = 0.2D0 , >> diagonalization = 'david' , >> / >> &IONS >> ion_dynamics = 'bfgs' , >> / >> &CELL >> cell_dynamics = 'bfgs' , >> / >> CELL_PARAMETERS angstrom >> 8.525783444 0.000815216 0.000018329 >> -4.262185569 7.385829154 -0.001218091 >> 0.000043425 -0.005001079 21.778300000 >> ATOMIC_SPECIES >> Ge 72.59000 Ge.rel-pbe-n-kjpaw_psl.1.0.0.UPF >> Te 127.60000 Te.rel-pbe-n-kjpaw_psl.1.0.0.UPF >> ATOMIC_POSITIONS angstrom >> Ge 0.000000000 -0.000000000 19.963441273 >> Ge -2.115262828 3.663742689 19.963441273 >> Ge 4.230525655 -0.000000000 19.963441273 >> Ge 2.115262828 3.663742689 19.963441273 >> Te 2.115262828 1.221247563 18.148582975 >> Te 0.000000000 4.884990252 18.148582975 >> Te 6.345788483 1.221247563 18.148582975 >> Te 4.230525655 4.884990252 18.148582975 >> Ge 0.000000000 2.442495126 16.333724678 >> Ge -2.115262828 6.106237815 16.333724678 >> Ge 4.230525655 2.442495126 16.333724678 >> Ge 2.115262828 6.106237815 16.333724678 >> Te 0.000000000 0.000000000 14.518866380 >> Te -2.115262828 3.663742689 14.518866380 >> Te 4.230525655 0.000000000 14.518866380 >> Te 2.115262828 3.663742689 14.518866380 >> Ge 2.115262828 1.221247563 12.704008083 >> Ge 0.000000000 4.884990252 12.704008083 >> Ge 6.345788483 1.221247563 12.704008083 >> Ge 4.230525655 4.884990252 12.704008083 >> Te 0.000000000 2.442495126 10.889149785 >> Te -2.115262828 6.106237815 10.889149785 >> Te 4.230525655 2.442495126 10.889149785 >> Te 2.115262828 6.106237815 10.889149785 >> Ge 0.000000000 0.000000000 9.074291488 >> Ge -2.115262828 3.663742689 9.074291488 >> Ge 4.230525655 0.000000000 9.074291488 >> Ge 2.115262828 3.663742689 9.074291488 >> Te 2.115262828 1.221247563 7.259433190 >> Te 0.000000000 4.884990252 7.259433190 >> Te 6.345788483 1.221247563 7.259433190 >> Te 4.230525655 4.884990252 7.259433190 >> Ge 0.000000000 2.442495126 5.444574893 >> Ge -2.115262828 6.106237815 5.444574893 >> Ge 4.230525655 2.442495126 5.444574893 >> Ge 2.115262828 6.106237815 5.444574893 >> Te 0.000000000 0.000000000 3.629716595 >> Te -2.115262828 3.663742689 3.629716595 >> Te 4.230525655 0.000000000 3.629716595 >> Te 2.115262828 3.663742689 3.629716595 >> Ge 2.115262828 1.221247563 1.814858298 >> Ge -0.000000000 4.884990252 1.814858298 >> Ge 6.345788483 1.221247563 1.814858298 >> Ge 4.230525655 4.884990252 1.814858298 >> Te 0.000000000 2.442495126 0.000000000 >> Te -2.115262828 6.106237815 0.000000000 >> Te 4.230525655 2.442495126 0.000000000 >> Te 2.115262828 6.106237815 0.000000000 >> K_POINTS automatic >> 4 4 1 0 0 0 >> >> >> ------------------------------ >> *Dr. Jibiao Li, * >> *Department of Material Science and Engineering* >> *Yangtze Normal University* >> *Juxian Dadao 16#, Fuling, Chongqing, China* >> *Email: [email protected] <[email protected]>, [email protected] >> <[email protected]>, [email protected] <[email protected]>* >> *Homepage: https://www.researchgate.net/profile/Jibiao_Li >> <https://www.researchgate.net/profile/Jibiao_Li>* >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > 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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