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Respected Members, <br><br>Need some help in correcting Bader charge values. I am calculating bader charges for a system in which OH is over graphene. All of the Bader charge is on H 7.3833 and on oxygen its zero. This is wrong because the atomic volume associated with O is just 3.1646 and for Hydrogen its very large 1906.7873. How can I modify my input files so that I can get right amount of the atomic volume and so right amount of charge. Input file and post processing file for bader are shown below.<br><br> # X Y Z CHARGE MIN DIST ATOMIC VOL<br> O 19 2.0705 6.0890 8.3246 0.0000 6.4161 3.1646<br> H 20 2.3403 4.8158 9.6248 7.3833 1.6483 1906.7873<br><br><br>INPUT FILE<br><br> &control<br> calculation='scf'<br> restart_mode='from_scratch'<br> pseudo_dir = '/share/QE_pseudo'<br> &control<br> calculation='scf'<br> restart_mode='from_scratch'<br> pseudo_dir = '/share/QE_pseudo'<br> outdir='./'<br> prefix='OH-GraphAne'<br> forc_conv_thr=1.0D-5<br>! dt = 20<br>! tefield = .true.<br>! nstep=3000<br>/<br> &system<br> ibrav= 0<br> nat= 20, ntyp= 3<br> ecutwfc =60.0<
br> occupations='smearing'<br> degauss=0.002<br>! tot_charge=-1<br>! lsdvep=.true.<br>! ep_freq=0.12566<br>! edir=3<br>! eamp=-0.020<br>! emaxpos=0.99<br> /<br> &electrons<br>! scf_must_converge = .false.<br> mixing_mode='plain'<br>! /<br>! &ions<br>! ion_dynamics = 'damp'<br>! ion_temperature='not_controlled'<br> /<br>CELL_PARAMETERS {angstrom}<br> 7.3561100000000000 0.0000000000000000 0.000<br> -3.6780550000000000 6.3705781327000000 0.000<br> 0.0000000000000000 0.0000000000000000 15.000<br>ATOMIC_SPECIES<br>H 1.0079 H.pw-mt_fhi.UPF<br>C 12.0111 C.pw-mt_fhi.UPF<br>O 15.9994 O.pw-mt_fhi.UPF<br>ATOMIC_POSITIONS {angstrom}<br>C 3.521530786 3.767641838 1.943441177<br>C 4.748793285 1.644327761 1.944917165<br>C 4.748335033 3.060597033 1.944180588<br>C -1.380454214 3.767683983 1.942503407<br>C 5.975309871 0.937050535 1.943097556<br>C 3.522002747 5.183793240 1.944208581<br>C 2.296588557 5.890762223 1.944243941<br>C -0.155076786 1.645474065 &nbs
p; 1.941718462<br>C -0.155231583 3.061298799 1.943591910<br>C 2.295584915 3.061255196 1.946917699<br>C 1.070275951 3.768538428 1.940566173<br>C 1.070074034 0.938446576 1.942561439<br>C -1.382026155 5.183921738 1.943795634<br>C 3.521297419 0.936923384 1.943226758<br>C -2.607582933 5.892061979 1.943005667<br>C -0.155572301 5.890920020 1.943692831<br>C 2.296255200 1.645199255 1.942616703<br>C 1.070045711 5.181377829 1.941159581<br>O 1.095680782 3.222166648 4.405185419<br>H 1.238412415 2.548407551 5.093224750<br>K_POINTS {automatic}<br> 3 3 1 0 0 0<br><br>POST Processing file<br><br> &inputpp<br> prefix='OH-GraphAne',<br> outdir='./',<br> filplot = 'fileout',<br> plot_num = 0,<br>! plot_num = 7,<br>! kband = 2<br>! lsign = .false.<br>! kpoint
= 1<br> /<br> &plot<br> iflag = 3,<br> output_format = 6,<br> fileout = 'OHGRAPH.cube',<br><br><br>
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Best wishes<br>Masood <br>UNIST, South Korea<br><br>
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