Dear Giovanni Thank you very much for wonderful observation.
On Monday, October 14, 2013 6:43 PM, Giovanni Cantele <giovanni.cantele at spin.cnr.it> wrote: On Oct 14, 2013, at 12:02 PM, Yusuf Zuntu <yzunt at yahoo.com> wrote: Dear All, >Please help me reconcile this persistent error. I am trying to run relax >calculation of >Armchir BN nanoribbons. This error informations keeps showing. > >Parallel version (MPI), running on 1 processors > >Current dimensions of program PWSCF are: >Max number of different atomic species (ntypx) = 10 >Max number of k-points (npk) = 40000 >Max angular momentum in pseudopotentials (lmaxx) = 3 >Waiting for input... >Reading input from standard input > >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% >Error in routine read_namelists (5010): >reading namelist system >%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > >stopping ... > >Below are my input parameters > > >&CONTROL >calculation = 'relax' , >title = 'abnnh44' >restart_mode = 'from_scratch' , >prefix = 'abnnh44rlx' >outdir = '/home/...' , >pseudo_dir = '/home/..... , >tstress = .true. , >tprnfor = .true. , >/ >&SYSTEM >ibrav = 8, >celldm(1) = 36.6767, >celldm(2) = 0.64424, >celldm(3) = 1.27131, >nat = 44, >ntyp = 3, >ecutwfc = 30 , >ecutrho = 160 , >tot_charge = 0.0, >ccupations = 'smearing' , >degauss = 0.02 , >smearing = 'marzari-vanderbilt' , >/ >&ELECTRONS >conv_thr = 1.D-6 , >mixing_beta = 0.3D0 , >/ >&IONS >ion_dynamics = 'bfgs' , >pot_extrapolation = 'second_order' , >wfc_extrapolation = 'second_order' , >/ >ATOMIC_SPECIES >B 10.811 B.pbe-n-van_ak.UPF >N 14.0067 N.pbe-van_ak.UPF >H 1.00794 H.pbe-van_ak.UPF >ATOMIC_POSITIONS (angstrom) >H 5.075 2.0 6.7473 >H 7.975 2.0 6.7473 >H 9.425 2.0 6.7473 >H 12.275 2.0 6.7473 >B 5.8 2.0 7.53 >N 7.25 2.0 7.53 >B 10.15 2.0 7.53 >N 11.6 2.0 7.53 >N 5.075 2.0 8.785 >B 7.975 2.0 8.785 >N 9.425 2.0 8.785 >B 12.275 2.0 8.785 >B 5.8 2.0 10.04 >N 7.25 2.0 10.04 >B 10.15 2.0 10.04 >N 11.6 2.0 10.04 >N 5.075 2.0 11.295 >B 7.975 2.0 11.295 >N 9.425 2.0 11.295 >B 12.275 2.0 11.295 >B 5.8 2.0 12.55 >N 7.25 2.0 12.55 >B 10.15 2.0 12.55 >N 11.6 2.0 12.55 >N 5.075 2.0 13.805 >B 7.975 2.0 13.805 >N 9.425 2.0 13.805 >B 12.275 2.0 13.805 >B 5.8 2.0 15.06 >N 7.25 2.0 15.06 >B 10.15 2.0 15.06 >N 11.6 2.0 15.06 >N 5.075 2.0 16.315 >B 7.975 2.0 16.315 >N 9.425 2.0 16.315 >B 12.275 2.0 16.315 >B 5.8 2.0 17.57 >N 7.25 2.0 17.57 >B 10.15 2.0 17.57 >N 11.6 2.0 17.57 >H 5.075 2.0 18.3973 >H 7.975 2.0 18.3973 >H 9.425 2.0 18.3973 >H 12.275 2.0 18.3973 >K_POINTS automatic >4 1 1 0 0 0 > > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://pwscf.org/mailman/listinfo/pw_forum Such an error means that there is some misspelling in the variable names of your input files. If you correctly reported the input file, you can notice that the name list "SYSTEM", as pointed out in the output file, contains a wrong variable ("ccupations" instead of "occupations"). Giovanni -- **** PLEASE NOTICE THE NEW E-MAIL ADDRESS: giovanni.cantele at spin.cnr.it Giovanni Cantele, PhD CNR-SPIN c/o Dipartimento di Scienze Fisiche Universita' di Napoli "Federico II" Complesso Universitario M. S. Angelo - Ed. 6 Via Cintia, I-80126, Napoli, Italy Phone: +39 081 676910 Skype contact: giocan74 ResearcherID: http://www.researcherid.com/rid/A-1951-2009 Web page: http://people.na.infn.it/~cantele ?? ? ? ? ? ? ? ? ? ? http://www.nanomat.unina.it _______________________________________________ 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/20131014/58c5ccf1/attachment.html
