What is the expected symmetry and what do you obtain? Paolo On Tue, Apr 16, 2019 at 11:11 AM Jibiao Li <[email protected]> wrote:
> Dear QE community, > I am performing phonon calculations using the QE 6.4.1, but the > calculations stopped with the error below. Please help me remove this error. > ... ... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 0 > from d_matrix : error # 2 > D_S (l=3) for this symmetry operation is not orthogonal > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > *Dr. Jibiao Li, Lecturer* > *Department of Material Science and Engineering* > *Yangtze Normal University* > *Juxian Dadao 16#, Fuling, Chongqing, China* > *Email: [email protected] <[email protected]>, [email protected] > <[email protected]>* > *Homepage: https://www.researchgate.net/profile/Jibiao_Li > <https://www.researchgate.net/profile/Jibiao_Li>* > > Sb_dm.scf.inp > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > outdir = './' , > pseudo_dir = '/home/jibiaoli/pseudo/' , > prefix = 'Sb_dm' , > verbosity = 'high', > forc_conv_thr = 1.0D-5, > etot_conv_thr = 1.0D-5 > tstress = .true., > tprnfor = .true., > / > &SYSTEM > ibrav = 0, > celldm(1) = 8.42227118, > nat = 4, > ntyp = 1, > ecutwfc = 41 , > ecutrho = 410 , > occupations = 'smearing' , > degauss = 0.05D0 , > smearing = 'gauss' , > assume_isolated = '2D' , > vdw_corr = 'grimme-d2' , > / > &ELECTRONS > conv_thr = 1d-11 , > electron_maxstep = 299, > mixing_beta = 0.3D0 , > diagonalization = 'david' , > / > CELL_PARAMETERS alat > 0.898776379 0.000000248 0.000000000 > 0.000000322 1.462587168 0.000000000 > 0.000000000 0.000000000 6.100000000 > ATOMIC_SPECIES > Sb 121.75000 Sb.pbe-n-kjpaw_psl.1.0.0.UPF > ATOMIC_POSITIONS angstrom > Sb 0.000000722 2.950212061 0.000000000 0 1 0 > Sb 0.000000000 0.000000000 0.000000000 0 0 0 > Sb 2.002864550 3.259277146 2.008585632 > Sb 2.002866497 6.209516437 2.008579946 > K_POINTS automatic > 12 12 1 0 0 0 > > Sb_dm.ph.disp.inp > Phonon dispersions for Sb_dm > &inputph > tr2_ph=1.0d-14, > prefix='Sb_dm', > outdir='./', > alpha_mix(1)=0.7, > fildyn='Sb_dm.disp.dyn', > ldisp=.true., > nq1=6, nq2=6, nq3=1, > / > > > _______________________________________________ > 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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