[Pw_forum] Problem with CP!

[Nguyen Ngoc Ha]

  Dear PWscf Users!
  I have a problem with CP
Here is my input:

&CONTROL
  calculation = 'cp',
  restart_mode = 'from_scratch',
  nstep  = 2000,
  iprint = 10,
  isave  = 1,
  dt = 3.,
  tstress = .TRUE.,
  tprnfor = .TRUE.,
  tefield = .TRUE.
  pseudo_dir =
'/home/hthp/Desktop/PWscf/espresso-3.0/pseudo/',
  outdir='/home/hthp/tmp/'
/
  
&SYSTEM
               ibrav = 14,
                           A = 5.9623 ,
                           B = 2.9812 ,
                           C = 12.1080 ,
                       cosAB = 0.0 ,
                       cosAC = 0.0 ,
                       cosBC = 0.0 ,
                         nat = 10,
                        ntyp = 3,
                     ecutwfc = 20. ,
                 occupations = 'fixed' ,
  !  nr1b= 10, nr2b = 10, nr3b = 10,
    xc_type = 'PBE'
 /
 &electrons
    emass = 400.d0,
    emass_cutoff = 2.5d0,
    electron_dynamics = 'damp',
 /
 &ions
    ion_dynamics = 'damp',
   ! ion_dynamics = 'verlet',
   ! ion_temperature = 'nose',
   ! fnosep = 60.0,
   ! tempw  = 300.0,
 /
 &cell
   ! cell_dynamics = 'damp-pr',
   ! wmass = 282.901 ,
   ! press = 0.0d0,
 /
ATOMIC_SPECIES
   Mg   24.00000  Mg.pz-n-vbc.UPF 
    O   16.00000  O.pz-rrkjus.UPF 
    C   12.00000  C.pz-rrkjus.UPF 
ATOMIC_POSITIONS angstrom 
   Mg     -0.000000333    0.000000022    0.000000000  
 0  0  0 
   Mg      2.981161856    0.000000022    0.000000000  
 0  0  0 
   Mg      1.490580762    1.490581117    2.108000000  
 0  0  0 
   Mg      4.471742951    1.490581117    2.108000000  
 0  0  0 
    O      1.490580762    1.490581117    0.000000000  
 0  0  0 
    O      4.471742951    1.490581117    0.000000000  
 0  0  0 
    O     -0.000000333    0.000000022    2.108000000  
 0  0  0 
    O      2.981161856    0.000000022    2.108000000  
 0  0  0 
    C      3.113629144   -1.344709026   -7.951063937  
 1  1  1 
    O      3.481196936   -1.221995279   -6.846040741  
 1  1  1 

****
But the result:


 Reading pseudopotential for specie #  2 from file :
  
/home/hthp/Desktop/PWscf/espresso-3.0/pseudo/O.pz-rrkjus.UPF
   file type is 20


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from readpp : error #         2
     ultrasoft PPs must precede norm-conserving

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

     Please show me problem!
     Thank you very much for helps!




Nguyen, Ngoc Ha
Hanoi University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7681083
Mobile: 0912129517

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