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

Fri, 12 Dec 2014 02:12:30 -0800

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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