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
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