[Pw_forum] ERROR PROBLEM WITH SURFACE RELAXATION

[Omamuyovwi Akemu]

Many many thanks Sir Ari and Sir Paolo. I really appreciate  your help. I removed the constraints that break the symmetry as instructed. All is well now.  Thank you again Sirs. 

Sent from Yahoo Mail on Android 
 
 On Thu, Jun 23, 2016 at 5:25 PM, Omamuyovwi Akemu<omamuyovwiakemu at yahoo.com> wrote:  Dear QE User, I'm  having trouble trying to relax the (100) surface of Mo.I will be grateful if someone can help or give me a hint on how to fix this problem.Thanks you all.
Below is my input file:&CONTROL
  calculation = "relax",
  prefix      = "Mo"
  pseudo_dir  = "/home/omamu/QE/espresso-5.0.1/pseudo",
  outdir      = "./tmp",
/
&SYSTEM
  ibrav       = 6,
  celldm(1)   = 5.952639665D0,
  celldm(3)   = 10.499999999D0,
  nat         = 15,
  ntyp        = 1,
  ecutwfc     = 32.D0,
  ecutrho     = 320.D0,
  occupations = "smearing",
  smearing    = "m-v",
  degauss     = 0.02D0,
/
&ELECTRONS
  conv_thr    = 1.D-8,
  mixing_beta = 0.3D0,
/
&IONS
  ion_dynamics   = 'bfgs'
/
ATOMIC_SPECIES
Mo  95.94  Mo.pw91-n-van.UPF

ATOMIC_POSITIONS
Mo   0.0000     0.0000     0.000   0  0  0
Mo   0.5000     0.5000     0.500   0  0  0
Mo   0.0000     0.0000     1.000   0  0  0
Mo   0.5000     0.5000     1.500   0  0  0
Mo   0.0000     0.0000     2.000   0  0  0
Mo   0.5000     0.5000     2.500   0  0  0
Mo   0.0000     0.0000     3.000   0  0  0
Mo   0.5000     0.5000     3.500   1  1  1
Mo   0.0000     0.0000     4.000   1  1  1
Mo   0.5000     0.5000     4.500   1  1  1
Mo   0.0000     0.0000     5.000   1  1  1
Mo   0.5000     0.5000     5.500   1  1  1
Mo   0.0000     0.0000     6.000   1  1  1
Mo   0.5000     0.5000     6.500   1  1  1
Mo   0.0000     0.0000     7.000   1  1  1

K_POINTS automatic
10  10   1   0  0  0

The error report is :  BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     energy   new            =    -438.7514973224 Ry

     new trust radius        =       0.0549563359 bohr
     new conv_thr            =       0.0000000100 Ry


ATOMIC_POSITIONS (alat)
Mo       0.000000000   0.000000000   0.000000000    0   0   0
Mo       0.500000000   0.500000000   0.500000000    0   0   0
Mo       0.000000000   0.000000000   1.000000000    0   0   0
Mo       0.500000000   0.500000000   1.500000000    0   0   0
Mo       0.000000000   0.000000000   2.000000000    0   0   0
Mo       0.500000000   0.500000000   2.500000000    0   0   0
Mo       0.000000000   0.000000000   3.000000000    0   0   0
Mo       0.500000000   0.500000000   3.500000000
Mo       0.000000000   0.000000000   4.000135262
Mo       0.500000000   0.500000000   4.500756431
Mo       0.000000000   0.000000000   4.999615948
Mo       0.500000000   0.500000000   5.500355304
Mo       0.000000000   0.000000000   6.000329230
Mo       0.500000000   0.500000000   6.509232263
Mo       0.000000000   0.000000000   6.993885956



 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine checkallsym (1):
     some of the original symmetry operations not satisfied
        
Jolayemi Omamuyovwi Rita                                                                                                                                                
Research StudentUniversity of BeninNigeria.
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160624/b172b765/attachment.html>