Dear Okoye, I think your problem is with 'ecutrho = 10*ecutwfc' If you want 10*8, just write 'ecutrho =80'. By the way, check whether you need ecutrho > 4*ecutwfc or not!
Best, ******CURRENT ADDRESS B. SITAMTZE YOUMBI IMMM, Universit? du Maine Le Mans, France T?l: +33 6 67 61 52 15 **************************************** ________________________________ De?: Chukwuemeka Okoye <okoyecmi at yahoo.com> ??: "pw_forum at pwscf.org" <pw_forum at pwscf.org> Envoy? le : Lundi 14 octobre 2013 15h08 Objet?: [Pw_forum] Error in routine read_namelists (17): reading namelist system Dear Users, Please find below the input file that generated the above error. I need your suggestion(s) on the possible problem(s) Thanks &CONTROL ??? calculation='scf' ??? restart_mode='from_scratch', ??? !pseudo_dir='directory where pseudopotentials are stored/', ??? !outdir='directory where large files are written/' ??? tstress = .true. ??? tprnfor = .true. ??? pseudo_dir='/home/okoye/espresso-5.0.2/pseudo', ??? outdir='./tmp' ??? prefix='w', ?/ ?&SYSTEM??? ??? ibrav=3, ??? celldm(1)=5.9806, ??? nat=1, ??? ntyp=1, ??? occupations='smearing', ??? degauss=0.02, ??? smearing='mp', ??? ecutwfc = 8, ??? ecutrho = 10*ecutwfc ?/ ?&ELECTRONS ??? diagonalization = 'david', ??? mixing_mode = 'plain', ??? conv_thr =? 1.0d-8, ??? mixing_beta = 0.7, ?/ ATOMIC_SPECIES ?W 183.85 W.pbe-nsp-van.UPF ATOMIC_POSITIONS ?W 0.00 0.00 0.00 K_POINTS automatic ?12 12 12 1 1 1 Okoye ? ========= Chukwuemeka M I Okoye Department of Physics and Astronomy, University of Nigeria, Nsukka. Enugu State, NIGERIA. Phone: +234-7038766990 +234-8053310658 E-mail: okoyecmi at yahoo.com, cmi.okoye at unn.edu.ng _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131014/48d5166c/attachment.html
