Dear PWSCF users, I encountered a problem while ?calculating the projected dos.? When I run projwfc, the following error comes, ??
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% ? ? ?task # ? ? ? ? 7 ? ? ?from projwfc : error # ? ? ? ? 1 ? ? ?reading projwfc namelist ?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Here is my input file,can anybody hint on what mistake I am committing?? ---------------------------------------------------------------------------------------- ?&CONTROL ? ? ? ? ? ? ? ? ? ? ? ?title = 'rutile' , ? ? ? ? ? ? ? ? ?calculation = 'nscf', ? ? ? ? ? ? ? ? restart_mode = 'restart' , ? ? ? ? ? ? ? ? ? ? ? outdir = '/home/assaa/sw/PWSCF/TiO2-R/bulk/v1/k-446' , ? ? ? ? ? ? ? ? ? pseudo_dir = '/home/assaa/pseudo' , ? ? ? ? ? ? ? ? ? ? ? prefix = 'tio2-v1' , ? ? ? ? ? ? ? ? ? ? ? ?nstep = 100 , ? ? ? ? ? ? ? ? ? ? ?tstress = .true. , ? ? ? ? ? ? ? ? ? ? ?tprnfor = .true. , ? ? ? ? ? ? ? forc_conv_thr = 1.0D-2 , ?/ ?&SYSTEM ? ? ? ? ? ? ? ? ? ? ? ?ibrav = 6, ? ? ? ? ? ? ? ? ? ?celldm(1) = ?8.679511466, ? ? ? ? ? ? ? ? ? ?celldm(3) = 0.644 ,? ? ? ? ? ? ? ? ? ? ? ? ? ?nat = 6, ? ? ? ? ? ? ? ? ? ? ? ? ntyp = 2, ? ? ? ? ? ? ? ? ? ? ?ecutwfc = 30 , ? ? ? ? ? ? ? ? ? ? ? ?nspin = 1 , ? ? ? ? ? ? ? ?? ?/ ?&ELECTRONS ? ? ? ? ? ? electron_maxstep = 100 , ? ? ? ? ? ? ? ? ?startingpot = 'atomic' , ? ? ? ? ? ? ? ? ?mixing_beta = 0.5 , ? ? ? ? ? ? ?diagonalization = 'cg' , ? conv_thr ? ?= 1.D-6, ?/ ?&IONS ?/ ?&CELL ? ? ? ? ? ? ? ? ?cell_dofree = 'all' , ?/ ?&INPUTPP ? prefix = 'tio2-v1', ?outdir = './', ?io_choice = 'both', ?Emax = 20, ?deltaE = 0.01, ?smoothing = 0.3, / ATOMIC_SPECIES Ti 47.867 Ti.pbe-sp-van_ak.UPF O ?16 ? ? O.pbe-van_ak.UPF ATOMIC_POSITIONS (Angstrom) Ti ? ? ? 0.000000000 ? 0.000000000 ? 0.000000000 Ti ? ? ? 2.296500000 ? 2.296500000 ? 1.479000000 O ? ? ? ?1.400900000 ? 1.400900000 ? 0.000000000 O ? ? ? ?3.192100000 ? 3.192100000 ? 0.000000000 O ? ? ? ?3.697400000 ? 0.895600000 ? 1.479000000 O ? ? ? ?0.895600000 ? 3.697400000 ? 1.479000000 K_POINTS automatic 4 4 6 0 0 0 -------------------------------------------------------------------------------------- thanks in advance Assa Aravindh, Post Doc, IMSC, chennai, India.? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121009/b83951b5/attachment.html
