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

[Giovanni Cantele]

There are “strange characters in several points (e.g. in ATOMIC_POSITIONS I see a “!” and a "&n bsp;@ that might cause problems).

As far as the  CONTROL namelist is concerned, maybe the problem is the space between “1.0” and “D-3”, “D-4” in forc_conv_thr and etot_conv_thr variables.


> On 12 Dec 2014, at 11:11, BhattMahesh Datt <mbhatt54 at unist.ac.kr> 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
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>    ! ;  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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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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