[Pw_forum] error 208, reading namelist cell

[Elie Moujaes]

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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