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

[Florian Altvater]

Dear Mahesh,
it looks like there is an extra space in your double precision numbers
for forc_conv_thr and etot_conv_thr. It should read "1.0D-3" and not
"1.0 D-3".

Best,
Florian

--
Florian Altvater
PhD Candidate
Neaton group
UC Berkeley/LBNL


Am 12.12.2014 um 02:11 schrieb BhattMahesh Datt:
> 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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