Dear Muthu V,
At least the cut-off energy is much too low. You might need more k
points to converge.
By the way, cour 'conv_thr' is very strict, you probably need many
iterations to converge (if ever, at least with such a low value of
cut-off energy there is plenty of noise).
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Institut f?r Chemie der Universit?t Z?rich, CH-8057 Z?rich
Tel: +41 44 63 54 497 / Mobile: +41 79 71 90 935
On Wed, 5 Mar 2014, Muthu V wrote:
> 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
> __________________________
>
>
>
