Dear PW users, I am trying to run an nscf calculation to compute the PDOS of a system but I am getting the following error:
Band Structure Calculation ? ? ?Davidson diagonalization with overlap ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ? ? ?from ?cdiaghg ?: error # ? ? ?2763 ? ? ? problems computing cholesky? ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% The scf calculation ran fine. Any idea about what might be causing this problem? The input file follows: &CONTROL ? ? ? ? ? ? ? ? ?calculation = 'nscf' , ? ? ? ? ? ? ? ? ? pseudo_dir = '../../../../../pseudos/' , ? ? ? ? ? ? ? ? ? ? ? prefix = 'molsup' , / &SYSTEM ? ? ? ? ? ? ? ? ? ? ? ?ibrav = 0, ? ? ? ? ? ? ? ? ? ?celldm(1) = 50.6576212, ? ? ? ? ? ? ? ? ? ? ? ? ?nat = 409, ? ? ? ? ? ? ? ? ? ? ? ? ntyp = 6, ? ? ? ? ? ? ? ? ? ? ?ecutwfc = 28.00 , ? ? ? ? ? ? ? ? ? ? ?ecutrho = 120.00 , ? ? ? ? ? ? ? ? ?occupations = 'smearing' , ? ? ? ? ? ? ? ? ? ? ?degauss = 0.01 , ? ? ? ? ? ? ? ? ? ? smearing = 'gaussian' , ? ? ? ? ? ? ? ? ? ? ? ?nspin = 2 , ? ?starting_magnetization(6) = 1.0, / &ELECTRONS ? ? ? ? ? ? ? ? ?conv_thr = 1.0D-10 , ? ? ? ? ? ? ? ? ?mixing_beta = 0.5 , / CELL_PARAMETERS ? ? ?1.000000 ?0.000000 ?0.00000 ? ? ?0.500000 ?0.866025 ?0.00000 ? ? ?0.000000 ?0.000000 ?0.75000 ATOMIC_SPECIES ? ?Si ? 28.09000 ?Si.pbe-n-rrkjus.UPF ? ? H ? ?1.00000 ?H.pbe-rrkjus.UPF ? ? B ? 10.81000 ?B.pbe-n-rrkjus.UPF ? ? C ? 12.0107 ? C.pbe-rrkjus.UPF ? ? N ? 14.00674 ?N.pbe-rrkjus.UPF ? ?Cu ? 63.54000 ?Cu.pbe-dn-rrkjus.UPF ATOMIC_POSITIONS angstrom ... K_POINTS automatic ? 3 3 1 ?0 0 0 Thanks in advance, Roberto Veiga University of S?o Paulo, Brazil -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130104/1ad57a74/attachment.html
