[Pw_forum] error 208, reading namelist cell

[Elie Moujaes]

Thanks very much..That was a stupid mistake to do.

 

Regards

 

Elie
 


From: sclauzer at sissa.it
To: pw_forum at pwscf.org
Date: Fri, 4 Jun 2010 15:34:45 +0200
Subject: Re: [Pw_forum] error 208, reading namelist cell

Dear Elie,


   the / should go at the end of each namelist, not at the beginning. The F90 standard prescribes that a namelist named, for instance, TEST, can be accessed with


&TEST
...
/ 


or


&TEST
...
&END


The namelist "cell" has not been closed in your example.




HTH




GS





Il giorno 04/giu/10, alle ore 15:25, Elie Moujaes ha scritto:

Dear All,
 
I am trying to relax a system using vc-relax and I am getting the following error:
 
>From read_namelists : error # 1
reading namelist cell....
 
I have checked that the input is missing and that &ions precedes &cell in the input. Part of the input is below..Thanks
 

 /
 &system   
    ibrav=  0, celldm(1) =1.88972, nat=60, ntyp= 1, ecutwfc = 110D0 ,occupations='smearing', smearing='methfessel-paxton', degauss=0.01
/
 &electrons
    conv_thr=1.D-8,    
    mixing_beta=0.05D0,
    mixing_mode='local-TF',
    diagonalization='david'
 /
  &ions
    ion_dynamics = 'bfgs',
    pot_extrapolation = 'second-order',
    wfc_extrapolation = 'second-order'
/
  &cell
    cell_dynamics = 'bfgs',
    press_conv_thr = 0.1
 
CELL_PARAMETERS hexagonal
 
24.527679   0.000000    0.000000
0.000003    6.614491    0.000000
0.000000    0.000000   10.000000
 
ATOMIC_SPECIES
 C  12.0107  C.pz-vbc.UPF
ATOMIC_POSITIONS angstrom
 C   -11.737980    -3.561278     0.000000
 C   -11.057718    -1.211571     0.000000.......
..............
 
Elie Moujaes
University of Nottingham
NG7 2RD
UK
 



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