<div dir="ltr"><div class="gmail_default" style="font-family:tahoma,sans-serif"><div class="gmail_default" style="font-family:tahoma,sans-serif">Dear all<br><br></div><div class="gmail_default" style="font-family:tahoma,sans-serif">
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.<b> below i attached Xcrysden
view of input file and Output file</b>. 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 .<br>
</div><div class="gmail_default" style="font-family:tahoma,sans-serif"><br> &CONTROL<br> title = 'hsto' ,<br> calculation = 'vc-relax' ,<br> restart_mode = 'from_scratch' ,<br>
wf_collect = .false. ,<br> outdir = '//' ,<br> pseudo_dir = '//' ,<br> prefix = 'hsto' ,<br> etot_conv_thr = 1.0D-7 ,<br>
forc_conv_thr = 1.0D-6 ,<br> tstress = .true. ,<br> tprnfor = .true. ,<br> /<br> &SYSTEM<br> ibrav = 1,<br> A = 3.905 ,<br>
B = 3.905 ,<br> C = 3.905 ,<br> cosAB = 0 ,<br> cosAC = 0 ,<br> cosBC = 0 ,<br> nat = 6,<br>
ntyp = 4,<br> ecutwfc = 25 ,<br> ecutrho = 100 ,<br> nosym = .true. ,<br> force_symmorphic = .true. ,<br> use_all_frac = .true. ,<br>
occupations = 'smearing' ,<br> degauss = 0.001 ,<br> smearing = 'gaussian' ,<br> exxdiv_treatment = 'none' ,<br> /<br> &ELECTRONS<br>
electron_maxstep = 700,<br> conv_thr = 1.0D-12 ,<br> startingpot = 'atomic' ,<br> startingwfc = 'atomic' ,<br> mixing_mode = 'plain' ,<br>
mixing_beta = 0.3 ,<br> diagonalization = 'david' ,<br> /<br> &IONS<br> ion_dynamics = 'bfgs' ,<br> ion_positions = 'from_input' ,<br>
phase_space = 'full' ,<br>
pot_extrapolation = 'atomic' ,<br> wfc_extrapolation = 'first_order' ,<br> /<br> &CELL<br> cell_dynamics = 'bfgs' ,<br> cell_factor = 2 ,<br>
cell_dofree = 'all' ,<br>
/<br>ATOMIC_SPECIES<br> Sr 87.62000 Sr.pw-mt_fhi.UPF <br> Ti 47.88000 Ti.pw-mt_fhi.UPF <br> O 16.00000 O.pw-mt_fhi.UPF <br> H 1.00800 H.pz-mt_fhi.UPF <br>ATOMIC_POSITIONS crystal <br> Sr 0.000000000 0.000000000 0.000000000 1 1 1 <br>
Ti 0.500000000 0.500000000 0.500000000 1 1 1 <br> O 0.000000000 0.500000000 0.500000000 1 1 1 <br> O 0.500000000 0.000000000 0.500000000 1 1 1 <br> O 0.500000000 0.500000000 0.000000000 1 1 1 <br>
H 0.180861000 0.180861000 0.500000000 1 1 1 <br>K_POINTS automatic <br> 2 2 2 0 0 0 <br><br></div>and final step of output file<br>.........<br>
End of BFGS Geometry Optimization<br>Begin final coordinates<br> new unit-cell volume = 256.15080 a.u.^3 ( 37.95763 Ang^3 )<br><br>CELL_PARAMETERS (alat= 7.37938055)<br> 0.870870969 0.012033131 0.000000822<br>
0.012033035 0.870875788 0.000000824<br> 0.000000373 0.000000373 0.840637748<br><br>ATOMIC_POSITIONS (crystal)<br>Sr -0.023090315 -0.023090076 -0.000000036<br>Ti 0.536760793 0.536756648 0.500001056<br>
O 0.025340380 0.502299235 0.500000334<br>O 0.502299364 0.025344838 0.500000335<br>O 0.445274884 0.445274408 -0.000001291<br>H 0.194275894 0.194275947 0.499999602<br>End final coordinates<br>
....</div><div><div dir="ltr"><span style="background-color:rgb(243,243,243)"><span style="color:rgb(0,0,255)"><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%"><b>_________________________<br>
</b></span></i></span></span><span style="font-family:georgia,serif"><i><span style="color:rgb(0,0,255)"><font><span style="line-height:115%"><b><span style="line-height:115%"><br>Muthu.V</span><span style="line-height:150%"> <br>
Madurai Kamaraj
Universit</span></b></span><span style="line-height:115%"><b><span style="line-height:150%">y</span><span style="line-height:115%"></span></b></span></font></span><span style="font-size:12pt;line-height:115%;color:black"><b><span style="color:rgb(0,0,255)"><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%"><b><span></span><br>
</b></span></i></span>__________________________</span><br></b></span></i></span></span><br><span style="font-family:georgia,serif"><i><span style="font-size:12pt;line-height:115%;color:black"><b></b></span></i></span></div>
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