Dear Jibiao, I had the same problem. "damp" algorithm worked for me.
Mohammad Shiraz University On Fri, Dec 27, 2019 at 12:16 PM Paolo Giannozzi <[email protected]> wrote: > 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 > > _______________________________________________ > 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
