On Wed, 2014-03-05 at 10:04 +0530, Muthu V wrote: > 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.
neither the lattice nor the atomic positions are very different from the starting one, so nothing is "breaking": it is just oa problem of visualization. Try to visualize more units (e.g. 2 in each directions) P. > 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 > __________________________ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
