Hi, > I am doing a test of scf of ideal graphene with tpss pseudopotential. > it crashed with the error > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 6 > from pzpotrf : error # 14 > problems computing cholesky decomposition > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > you can see from the output that the total energy changed from -22 to > -2863. > > > iteration # 5 ecut= 40.00 Ry beta=0.30 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 1.1 > Warning: cannot save meta-gga kinetic terms: not implemented. > > total cpu time spent up to now is 3.41 secs > > total energy = -22.63457069 Ry > Harris-Foulkes estimate = -22.97866955 Ry > estimated scf accuracy < 2.78503926 Ry > > iteration # 6 ecut= 40.00 Ry beta=0.30 > Davidson diagonalization with overlap > ethr = 1.00E-02, avg # of iterations = 3.6 > Warning: cannot save meta-gga kinetic terms: not implemented. > > total cpu time spent up to now is 3.68 secs > > total energy = -2863.69961690 Ry > Harris-Foulkes estimate = -22.67770863 Ry > estimated scf accuracy < 0.06270506 Ry > > iteration # 7 ecut= 40.00 Ry beta=0.30 > Davidson diagonalization with overlap > c_bands: 4 eigenvalues not converged > c_bands: 4 eigenvalues not converged > > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > pseudo_dir = '../pseudo' , > outdir = './', > prefix = 'GR' , > wf_collect=.true., > forc_conv_thr = 1.0D-3, > etot_conv_thr = 1.0D-4, > tstress = .true. , > tprnfor = .true. , > / > &SYSTEM > ibrav = 4, > celldm(1) = 4.601, > celldm(3) = 5.0, > nat = 2, > ntyp = 1, > ecutwfc = 40 , > ecutrho = 320 , > occupations = 'smearing' , > degauss = 0.03D0 , > smearing = 'cold' , > / > &ELECTRONS > mixing_mode = 'plain' , > mixing_beta = 0.3 , > diagonalization = 'david', > > / > ATOMIC_SPECIES > C 12.0107 C.tpss-mt.UPF > ATOMIC_POSITIONS alat > C 0.000000000 0.000000000 0.000000000 > C 0.000000000 0.577350269 0.000000000 > K_POINTS automatic > 16 16 1 0 0 0 > > so what is wrong? >
Shu Xu phD of Dept. of Physics NCSU USA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100525/97d4ba35/attachment.htm
