[Pw_forum] What is wrong in input file: control?

[amitharani]

Hi Mahesh
As I can see you have missed out the restart mode tag ie vcrelax,relax 
or restart.(restart_mode='from_scratch'), see pw.x
best wishes
amitha


On 12.12.2014 15:41, BhattMahesh Datt wrote:
> Hi all,
> 
> I am attaching here two files input and output for Be. Plz let me know
> where is the problem in control in input file? I hope for some
> corrections in my input file, especially in control.
> 
> &control
> calculation = 'scf'
> outdir = './tmp/'
> prefix = 'be0001'
> forc_conv_thr = 1.0 D-3
> etot_conv_thr = 1.0 D-4
> tprnfor = .true.
> nstep = 2
> /
> &system
> ibrav = 4
> celldm(1) = 4.247
> celldm(3) = 16.0
> nat = 12
> ntyp = 1
> nbnd = 20
> occupations = 'smearing'
> smearing = 'marzari-vanderbilt'
> degauss = 0.05
> ecutwfc = 22.0
> /
> &electrons
> /
> ATOMIC_SPECIES
> Be 1.0 Be.pbe-rrkjus.UPF
> ATOMIC_POSITIONS alat
> Be 0.000000000 -0.288675135 4.35966! 7099
> Be 0.000000000 &n bsp; 0.288675135 3.548485449
> Be 0.000000000 -0.288675135 2.754655986
> Be 0.000000000 0.2886755135 1.965554700
> Be 0.000000000 0.288675135 1.965554700
> Be 0.000000000 -0.288675135 1.178901500
> Be 0.000000000 0.288675135 0.392919700
> Be 0.000000000 -0.288675135 -0.392919700
> Be 0.000000000 0.2886755135 -1.178901500
> Be 0.000000000 -0.288675135 -1.965554700
> Be 0.000000000 0.288675135 -2.754655986
> Be 0.000000000 -0.288675135 3.548485449
> Be 0.000000000 0.288675135 -4.359667099
> K-POINTS automatic
> 15 15 1 0 0 0
> 
> Be_pw.in:
> 
>  stopping ...
>  reading namelist control
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Error in routine read_namelists (19):
>  reading namelist control
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Error in routine read_namelists (19):
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Error in routine read_namelists (19):
>  reading namelist control
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Error in routine read_namelists (19):
>  reading namelist control
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  &nbsp! ; stopping ...
> 
>  %%%%%%%%%%%%%%%%%%
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Error in routine read_namelists (19):
>  reading namelist control
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
> 
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Error in routine read_namelists (19):
>  reading namelist control
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  Error in routine read_namelists (19):
>  reading namelist control
>  %%%%%%%%%%%!
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
>  reading namelist control
>  
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>  stopping ...
> 
> Regards
> 
> Mahesh Bhatt
> Postdoc
> UNIST, Korea
> 
> 
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