[Pw_forum] STO Structure breaking - reg.,

[Muthu V]

Dear all

I want to study H hydrogen uptake in SrTiO3 (STO). i did preliminary
convergence test for STO  and added atomic Hydrogen to STO Unit cell and
then carried out variable volume relaxation.*  below i attached Xcrysden
view of input file and Output file*. i do not know why the basic structure
is breaking. with this mail i have attached input file for reference.  i
request to point wrong  usage tags or mis valued tags. any suggestion will
be appreciated .

 &CONTROL
                       title = 'hsto' ,
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .false. ,
                      outdir = '//' ,
                  pseudo_dir = '//' ,
                      prefix = 'hsto' ,
               etot_conv_thr = 1.0D-7 ,
               forc_conv_thr = 1.0D-6 ,
                     tstress = .true. ,
                     tprnfor = .true. ,
 /
 &SYSTEM
                       ibrav = 1,
                           A = 3.905 ,
                           B = 3.905 ,
                           C = 3.905 ,
                       cosAB = 0 ,
                       cosAC = 0 ,
                       cosBC = 0 ,
                         nat = 6,
                        ntyp = 4,
                     ecutwfc = 25 ,
                     ecutrho = 100 ,
                       nosym = .true. ,
            force_symmorphic = .true. ,
                use_all_frac = .true. ,
                 occupations = 'smearing' ,
                     degauss = 0.001 ,
                    smearing = 'gaussian' ,
            exxdiv_treatment = 'none' ,
 /
 &ELECTRONS
            electron_maxstep = 700,
                    conv_thr = 1.0D-12 ,
                 startingpot = 'atomic' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'plain' ,
                 mixing_beta = 0.3 ,
             diagonalization = 'david' ,
 /
 &IONS
                ion_dynamics = 'bfgs' ,
               ion_positions = 'from_input' ,
                 phase_space = 'full' ,
           pot_extrapolation = 'atomic' ,
           wfc_extrapolation = 'first_order' ,
 /
 &CELL
               cell_dynamics = 'bfgs' ,
                 cell_factor = 2 ,
                 cell_dofree = 'all' ,
 /
ATOMIC_SPECIES
   Sr   87.62000  Sr.pw-mt_fhi.UPF
   Ti   47.88000  Ti.pw-mt_fhi.UPF
    O   16.00000  O.pw-mt_fhi.UPF
    H    1.00800  H.pz-mt_fhi.UPF
ATOMIC_POSITIONS crystal
   Sr      0.000000000    0.000000000    0.000000000    1  1  1
   Ti      0.500000000    0.500000000    0.500000000    1  1  1
    O      0.000000000    0.500000000    0.500000000    1  1  1
    O      0.500000000    0.000000000    0.500000000    1  1  1
    O      0.500000000    0.500000000    0.000000000    1  1  1
    H      0.180861000    0.180861000    0.500000000    1  1  1
K_POINTS automatic
  2 2 2   0 0 0

and final step of output file
.........
 End of BFGS Geometry Optimization
Begin final coordinates
     new unit-cell volume =    256.15080 a.u.^3 (    37.95763 Ang^3 )

CELL_PARAMETERS (alat=  7.37938055)
   0.870870969   0.012033131   0.000000822
   0.012033035   0.870875788   0.000000824
   0.000000373   0.000000373   0.840637748

ATOMIC_POSITIONS (crystal)
Sr      -0.023090315  -0.023090076  -0.000000036
Ti       0.536760793   0.536756648   0.500001056
O        0.025340380   0.502299235   0.500000334
O        0.502299364   0.025344838   0.500000335
O        0.445274884   0.445274408  -0.000001291
H        0.194275894   0.194275947   0.499999602
End final coordinates
....

*_________________________*



*Muthu.V  Madurai Kamaraj University__________________________*
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