[Pw_forum] Error on calculation GS cp.x?

[Nguyen Ngoc Ha]

  Dear PWscf Users!
I used cp.x to calculation ground state firstly, here
is my input:

 &control
    calculation='cp',
    restart_mode='from_scratch',
    nstep=100, iprint=20, isave=20,
    dt=10.0,
    pseudo_dir = '/home/hthp/Desktop/PWscf/PP_MgO/' ,
    outdir='/home/hthp/tmp/',
 /
 &system
    ibrav = 14,
                           A = 5.9555 ,
                           B = 5.9555 ,
                           C = 14.1056 ,
                       cosAB = 0.0 ,
                       cosAC = 0.0 ,
                       cosBC = 0.0 ,
                         nat = 18,
                        ntyp = 3,
                     ecutwfc = 25. ,
  nr1b = 16, nr2b = 16, nr3b = 16
 /
 &electrons
  orthogonalization = 'ortho',
  electron_dynamics = 'sd',
 /
 &ions
  ion_dynamics = 'none',
  ion_temperature = 'not_controlled',
 /
ATOMIC_SPECIES
   Mg   24.30500  Mg.pw91-np-van.UPF 
    O   15.99400  O.pw91-van_ak.UPF 
    C   12.01     C.pw91-van_ak.UPF
ATOMIC_POSITIONS alat
   Mg    0.00000  -0.00000   0.12309    0 0 0
   Mg    0.00000   0.50000   0.12309    0 0 0
   Mg    0.50000   0.00000   0.12309    0 0 0
   Mg    0.50000   0.50000   0.12309    0 0 0
   Mg    0.25000   0.25000  -0.00000    0 0 0
   Mg    0.25000   0.75000  -0.00000    0 0 0
   Mg    0.75000   0.25000  -0.00000    0 0 0
   Mg    0.75000   0.75000  -0.00000    0 0 0
   O     0.00000  -0.00000  -0.00000    0 0 0
   O     0.00000   0.50000  -0.00000    0 0 0
   O     0.50000  -0.00000  -0.00000    0 0 0
   O     0.50000   0.50000  -0.00000    0 0 0
   O     0.25000   0.25000   0.12309    0 0 0
   O     0.25000   0.75000   0.12309    0 0 0
   O     0.75000   0.25000   0.12309    0 0 0
   O     0.75000   0.75000   0.12309    0 0 0
   C    -0.39221  -0.52212   0.23145    1 1 1
   O    -0.52206  -0.52200   0.28047    1 1 1

But I received error output:

from rhoofr: total integrated electronic density
   in g-space =  122.000000   in r-space = 122.000000


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  dspev_drv  : error #        60
      diagonalization failed 

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

     stopping ...

I don't know what's problem! Please help me!
Thanks very much for your help!

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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