[Pw_forum] What is happening?

[Eyvaz Isaev]

Hi, 

Please find attached file as your corrected input.
Generally, you forgot quots for some keywords in
&control section. 
Besides, ecutrho was unacceptable. It should be at
least 4*ecutwfc, but you specified just 4 (Ry) which
is, sure, too low.

I also would like to advice you to put temporary files
in  another  directory. It is also recommended to keep
pseudopotentials in a specified folder (say,
/your/PWSCF/directory/pseudo). 


Bests, and Happy New Year,
Eyvaz.

--- "Roberto G. A. Veiga" <raveiga at yahoo.com> wrote:

> Hi, friends:
>  
> when I try to run the following PW input
>  
>
--------------------------------------------------------------------------
>  
> 
>  &CONTROL
> 
>                        title = BF3(HF) ,
> 
>                  calculation = 'scf' ,
> 
>                 restart_mode = 'restart' ,
> 
>                       outdir = . ,
> 
>                   pseudo_dir = . ,
> 
>                       prefix = BF3(HF)_ ,
> 
>                      tstress = .false. ,
> 
>                      tprnfor = .true. ,
> 
>                      tefield = .false. ,
> 
>  /
> 
>  &SYSTEM
> 
>                        ibrav = 0,
> 
>                    celldm(1) = 24,
> 
>                          nat = 6,
> 
>                         ntyp = 3,
> 
>                      ecutwfc = 50 ,
> 
>                      ecutrho = 4 ,
> 
>  /
> 
>  &ELECTRONS
> 
>              diagonalization = 'cg' ,
> 
>             diago_cg_maxiter = 100,
> 
>  /
> 
> CELL_PARAMETERS cubic 
> 
>      1.000000000    0.000000000    0.000000000 
> 
>      0.000000000    1.000000000    0.000000000 
> 
>      0.000000000    0.000000000    1.000000000 
> 
> ATOMIC_SPECIES
> 
>     B   10.81100  B.UPF 
> 
>     F   18.99840  F.UPF 
> 
>     H    1.00794  H.UPF 
> 
> ATOMIC_POSITIONS angstrom 
> 
>     B     -1.824896638    0.195666675    0.202809892
>    
> 
>     F     -2.729464011   -1.082750705    1.576871537
>    
> 
>     F     -1.392329705    0.509287484   -1.721146223
>    
> 
>     F     -0.629450936    1.269468177    1.602476404
>    
> 
>     F     -6.330946654    1.609929316   -0.892876570
>    
> 
>     H     -6.455784057    2.768638698   -1.739796139
>    
> 
> K_POINTS automatic 
> 
>   1 1 1   1 1 1 
> 
>  
> 
>
--------------------------------------------------------------------------
>  
> I see an error 64 when PW.X is reading namelist
> control. What's happening? I'm using PW.X 2.0.4
> compiled by Intel Fortran 8 in a Red Hat Linux box
> and the input was generated using PWGUI.
>  
> Thanks in advance,
>  
> Roberto Veiga
> 
> 		
> ---------------------------------
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