[Pw_forum] vc-relax

[Eyvaz Isaev]

Hi,

What about brackets in ATOMIC_POSITIONS and K_POINTS
sections? I.e. they should look like:

ATOMIC_POSITIONS {crystal}

K_POINTS {automatic}

Besides, are you sure about k-points shift?

Best regards,
Eyvaz.

 

--- "B.T. Hope" <bth20 at cam.ac.uk> wrote:

> Hi there,
> 
> I am trying to perform a vc-relax calculation but
> keep getting the error 
> message
> 
> from  read_namelists  : error #         1
>       reading namelist ions
> 
> 
> Here is my input file:
> 
> &CONTROL
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                   pseudo_dir =
> '/scratch/bth/Programs/Espresso/pseudo/' ,
>                       prefix = 'Co',
>                    verbosity = 'high',
>                           dt = 100,
>                      tstress = .true.
>                      tprnfor = .true.
> 
> /
> &SYSTEM
>                        ibrav = 2,
>                            A = 4.738,
>                            B = 4.738,
>                            C = 7.690,
>                        cosAB = -0.5 ,
>                        cosAC = 0.0 ,
>                        cosBC = 0.0 ,
>                          nat = 2,
>                         ntyp = 1,
>                      ecutwfc = 20 ,
>                      ecutrho = 80 ,
>       starting_magnetization = 1.0,		
>                        nspin = 2,
>                  occupations = 'smearing',
>                      degauss = 0.001,
> /
> &CELL
>               cell_dynamics = 'damp-pr',
> /
> &IONS
>                ion_dynamics = 'damp',
>                       tempw = 300.0,
> /
> &ELECTRONS 
>     diagonalization='$diago'
>     mixing_mode = 'plain'
>     mixing_beta = 0.7 
>     conv_thr =  1.0d-8
> /
> ATOMIC_SPECIES
>    Co   58.93  Co.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS crystal 
>    Co      0.333333333    0.666666667    0.250000000
>    0  0  0 
>    Co      0.666666667    0.333333333    0.750000000
>    0  0  0 
> K_POINTS automatic 
>   2 2 1   1 1 1 
> 
> Can anyone see what's going wrong?
> 
> Thanks
> 
> Ben
> 
> 
> -- 
> ====================================		
> Ben Hope
> C.U.H.&H. Club Captain				      
> St. John's College 	               
> CAMBRIDGE                  	       
> CB2 1TP    	                       
> 
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