[Pw_forum] Namelist error

[Yusuf Zuntu]

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


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