[Pw_forum] Pw_forum Digest, Vol 96, Issue 22

Raj kamal rajkamalloyola at gmail.com
Tue Jul 28 19:03:30 CEST 2015


dear giovanni
        thank u for replying me ....can i have pseudopotential for lithium
that gives only ground state atomic configration (which is not creating 2p
orbital in the pdos calculation).because i am in situation to see the
changes in pdos of lithium which is adsorbed in graphene  before and
after.kindly please reply me to resolve this problem or give ur valuable
suggestion.thank you.

On Thu, Jul 23, 2015 at 3:30 PM, <pw_forum-request at pwscf.org> wrote:

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> Today's Topics:
>
>    1. Re: pdos calculation for lithium -creates 2p orbital      output
>       file -impossible (Giovanni Cantele)
>    2. Re: Raman Spectra (Amreen Bano)
>    3. (no subject) (ashkan shekaari)
>    4. Re: (no subject) (Paolo Giannozzi)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 22 Jul 2015 12:23:03 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] pdos calculation for lithium -creates 2p
>         orbital output file -impossible
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <BC76150E-D440-4C5B-AB68-FD2CEB8D91D9 at spin.cnr.it>
> Content-Type: text/plain; charset="utf-8"
>
> It is indeed possible!!!! The projection is done onto the atomic wave
> functions that are present in the pseudo potential file. It is not
> mandatory to build the pseudo potential of an atom using the ground-state
> configuration. In some cases, it can be recommended (if not mandatory!) to
> generate the pseudo potential using an atomic configuration other that the
> atomic ground state, to improve or guarantee transferability.
>
> So, browsing for example one of the Li pseudo potentials I found on the QE
> web site, that is, Li.bp-s-van_ak.UPF, you might find that the pseudo was
> generated using an atomic configuration as follows:
>
> 1s ?> occupation : 2.00
> 2s ?> occupation : 0.80
> 2p ?> occupation : 0.20
>
> That pseudo indeed contains information also on the 2p state atomic wave
> function of Li (see the bottom of the file), and any projwfc.x run would
> also output the projection onto the 2p state.
>
> Giovanni
>
>
> > On 22 Jul 2015, at 08:25, Raj kamal <rajkamalloyola at gmail.com> wrote:
> >
> > hi every one
> >       in my one of lithium adsorbed graphene system , i calculated pdos
> . output file creates 1s orbital and 2p orbital file .i dont understand why
> lithium atom generates p orbital pdos file.below i attach outputs of
> this.please explain one ...thanks in advance.
> >
> > &projwfc
> > outdir = '/home/kathirvel/espresso/tmp/'
> > prefix = '100lidscf' ,
> > ngauss=1,
> > degauss=0.02,
> > io_choice='both'
> > Emin=-25.0, Emax=25.0, DeltaE=0.05
> > /
> >
> >
> > output
> > 100lidscf.pdos_atm#109(Li)_wfc#1(s)
> >
> > # E (eV)   ldos(E)   pdos(E)
> > -19.331 -0.392E-06 -0.392E-06
> > -19.281 -0.102E-05 -0.102E-05
> > -19.231 -0.244E-05 -0.244E-05
> > -19.181 -0.543E-05 -0.543E-05
> > -19.131 -0.111E-04 -0.111E-04
> > -19.081 -0.209E-04 -0.209E-04
> > -19.031 -0.359E-04 -0.359E-04
> > -18.981 -0.557E-04 -0.557E-04
> > -18.931 -0.766E-04 -0.766E-04
> > -18.881 -0.901E-04 -0.901E-04
> > -18.831 -0.812E-04 -0.812E-04
> > -18.781 -0.300E-04 -0.300E-04
> > -18.731  0.847E-04  0.847E-04
> > -18.681  0.280E-03  0.280E-03
> > -18.631  0.562E-03  0.562E-03
> > -18.581  0.924E-03  0.924E-03
> > -18.531  0.134E-02  0.134E-02
> > -18.481  0.178E-02  0.178E-02
> > -18.431  0.219E-02  0.219E-02
> > -18.381  0.254E-02  0.254E-02
> > -18.331  0.277E-02  0.277E-02
> > -18.281  0.288E-02  0.288E-02
> > -18.231  0.284E-02  0.284E-02
> > -18.181  0.268E-02  0.268E-02
> > -18.131  0.242E-02  0.242E-02
> > -18.081  0.213E-02  0.213E-02
> > -18.031  0.185E-02  0.185E-02
> > -17.981  0.164E-02  0.164E-02
> > -17.931  0.155E-02  0.155E-02
> > -17.881  0.164E-02  0.164E-02
> > -17.831  0.194E-02  0.194E-02
> > -17.781  0.250E-02  0.250E-02
> > -17.731  0.330E-02  0.330E-02
> > -17.681  0.432E-02  0.432E-02
> > -17.631  0.548E-02  0.548E-02
> > -17.581  0.670E-02  0.670E-02
> > -17.531  0.787E-02  0.787E-02
> > -17.481  0.891E-02  0.891E-02
> > -17.431  0.969E-02  0.969E-02
> > -17.381  0.102E-01  0.102E-01
> > -17.331  0.103E-01  0.103E-01
> > -17.281  0.102E-01  0.102E-01
> > -17.231  0.983E-02  0.983E-02
> > -17.181  0.930E-02  0.930E-02
> > -17.131  0.866E-02  0.866E-02
> > -17.081  0.795E-02  0.795E-02
> > -17.031  0.722E-02  0.722E-02
> > -16.981  0.647E-02  0.647E-02
> > -16.931  0.573E-02  0.573E-02
> > -16.881  0.501E-02  0.501E-02
> > -16.831  0.433E-02  0.433E-02
> > -16.781  0.372E-02  0.372E-02
> > -16.731  0.324E-02  0.324E-02
> > -16.681  0.297E-02  0.297E-02
> > -16.631  0.299E-02  0.299E-02
> > -16.581  0.340E-02  0.340E-02
> > -16.531  0.429E-02  0.429E-02
> > -16.481  0.572E-02  0.572E-02
> > -16.431  0.769E-02  0.769E-02
> > -16.381  0.101E-01  0.101E-01
> > -16.331  0.128E-01  0.128E-01
> > -16.281  0.156E-01  0.156E-01
> > -16.231  0.179E-01  0.179E-01
> > -16.181  0.196E-01  0.196E-01
> > -16.131  0.203E-01  0.203E-01
> > -16.081  0.199E-01  0.199E-01
> > -16.031  0.184E-01  0.184E-01
> > -15.981  0.160E-01  0.160E-01
> > -15.931  0.130E-01  0.130E-01
> > -15.881  0.101E-01  0.101E-01
> > -15.831  0.739E-02  0.739E-02
> > -15.781  0.538E-02  0.538E-02
> > -15.731  0.418E-02  0.418E-02
> > -15.681  0.376E-02  0.376E-02
> > -15.631  0.394E-02  0.394E-02
> > -15.581  0.442E-02  0.442E-02
> > -15.531  0.492E-02  0.492E-02
> > -15.481  0.519E-02  0.519E-02
> > -15.431  0.511E-02  0.511E-02
> > -15.381  0.466E-02  0.466E-02
> > -15.331  0.392E-02  0.392E-02
> > -15.281  0.302E-02  0.302E-02
> > -15.231  0.211E-02  0.211E-02
> > -15.181  0.131E-02  0.131E-02
> > -15.131  0.724E-03  0.724E-03
> > -15.081  0.366E-03  0.366E-03
> > -15.031  0.222E-03  0.222E-03
> > -14.981  0.249E-03  0.249E-03
> > -14.931  0.401E-03  0.401E-03
> > -14.881  0.643E-03  0.643E-03
> > -14.831  0.948E-03  0.948E-03
> > -14.781  0.129E-02  0.129E-02
> > -14.731  0.165E-02  0.165E-02
> > -14.681  0.197E-02  0.197E-02
> > -14.631  0.221E-02  0.221E-02
> > -14.581  0.234E-02  0.234E-02
> > -14.531  0.232E-02  0.232E-02
> > -14.481  0.218E-02  0.218E-02
> > -14.431  0.193E-02  0.193E-02
> > -14.381  0.164E-02  0.164E-02
> > -14.331  0.138E-02  0.138E-02
> > -14.281  0.118E-02  0.118E-02
> > -14.231  0.106E-02  0.106E-02
> > -14.181  0.100E-02  0.100E-02
> > -14.131  0.981E-03  0.981E-03
> > -14.081  0.950E-03  0.950E-03
> > -14.031  0.890E-03  0.890E-03
> > -13.981  0.803E-03  0.803E-03
> > -13.931  0.711E-03  0.711E-03
> > -13.881  0.644E-03  0.644E-03
> > -13.831  0.627E-03  0.627E-03
> > -13.781  0.671E-03  0.671E-03
> > -13.731  0.764E-03  0.764E-03
> > -13.681  0.883E-03  0.883E-03
> > -13.631  0.998E-03  0.998E-03
> > -13.581  0.108E-02  0.108E-02
> > -13.531  0.112E-02  0.112E-02
> > -13.481  0.112E-02  0.112E-02
> > -13.431  0.108E-02  0.108E-02
> > -13.381  0.102E-02  0.102E-02
> > -13.331  0.951E-03  0.951E-03
> > -13.281  0.879E-03  0.879E-03
> > -13.231  0.808E-03  0.808E-03
> > -13.181  0.737E-03  0.737E-03
> > -13.131  0.669E-03  0.669E-03
> > -13.081  0.611E-03  0.611E-03
> > -13.031  0.572E-03  0.572E-03
> > -12.981  0.560E-03  0.560E-03
> > -12.931  0.579E-03  0.579E-03
> > -12.881  0.629E-03  0.629E-03
> > -12.831  0.699E-03  0.699E-03
> > -12.781  0.776E-03  0.776E-03
> > -12.731  0.841E-03  0.841E-03
> > -12.681  0.877E-03  0.877E-03
> > -12.631  0.873E-03  0.873E-03
> > -12.581  0.825E-03  0.825E-03
> > -12.531  0.740E-03  0.740E-03
> > -12.481  0.631E-03  0.631E-03
> > -12.431  0.516E-03  0.516E-03
> > -12.381  0.411E-03  0.411E-03
> > -12.331  0.324E-03  0.324E-03
> > -12.281  0.260E-03  0.260E-03
> > -12.231  0.216E-03  0.216E-03
> > -12.181  0.186E-03  0.186E-03
> > -12.131  0.167E-03  0.167E-03
> > -12.081  0.156E-03  0.156E-03
> > -12.031  0.154E-03  0.154E-03
> > -11.981  0.159E-03  0.159E-03
> > -11.931  0.169E-03  0.169E-03
> > -11.881  0.182E-03  0.182E-03
> > -11.831  0.192E-03  0.192E-03
> > -11.781  0.196E-03  0.196E-03
> > -11.731  0.195E-03  0.195E-03
> > -11.681  0.192E-03  0.192E-03
> > -11.631  0.191E-03  0.191E-03
> > -11.581  0.197E-03  0.197E-03
> > -11.531  0.211E-03  0.211E-03
> > -11.481  0.230E-03  0.230E-03
> > -11.431  0.249E-03  0.249E-03
> > -11.381  0.261E-03  0.261E-03
> > -11.331  0.260E-03  0.260E-03
> > -11.281  0.245E-03  0.245E-03
> > -11.231  0.217E-03  0.217E-03
> > -11.181  0.181E-03  0.181E-03
> > -11.131  0.144E-03  0.144E-03
> > -11.081  0.113E-03  0.113E-03
> > -11.031  0.909E-04  0.909E-04
> > -10.981  0.812E-04  0.812E-04
> > -10.931  0.849E-04  0.849E-04
> > -10.881  0.102E-03  0.102E-03
> > -10.831  0.132E-03  0.132E-03
> > -10.781  0.173E-03  0.173E-03
> > -10.731  0.223E-03  0.223E-03
> > -10.681  0.274E-03  0.274E-03
> > -10.631  0.321E-03  0.321E-03
> > -10.581  0.358E-03  0.358E-03
> > -10.531  0.381E-03  0.381E-03
> > -10.481  0.391E-03  0.391E-03
> > -10.431  0.394E-03  0.394E-03
> > -10.381  0.398E-03  0.398E-03
> > -10.331  0.410E-03  0.410E-03
> > -10.281  0.431E-03  0.431E-03
> > -10.231  0.457E-03  0.457E-03
> > -10.181  0.481E-03  0.481E-03
> > -10.131  0.496E-03  0.496E-03
> > -10.081  0.500E-03  0.500E-03
> > -10.031  0.492E-03  0.492E-03
> >  -9.981  0.478E-03  0.478E-03
> >  -9.931  0.461E-03  0.461E-03
> >  -9.881  0.442E-03  0.442E-03
> >  -9.831  0.418E-03  0.418E-03
> >  -9.781  0.387E-03  0.387E-03
> >  -9.731  0.350E-03  0.350E-03
> >  -9.681  0.309E-03  0.309E-03
> >  -9.631  0.269E-03  0.269E-03
> >  -9.581  0.237E-03  0.237E-03
> >  -9.531  0.213E-03  0.213E-03
> >  -9.481  0.199E-03  0.199E-03
> >  -9.431  0.191E-03  0.191E-03
> >  -9.381  0.185E-03  0.185E-03
> >  -9.331  0.179E-03  0.179E-03
> >  -9.281  0.174E-03  0.174E-03
> >  -9.231  0.169E-03  0.169E-03
> >  -9.181  0.166E-03  0.166E-03
> >  -9.131  0.167E-03  0.167E-03
> >  -9.081  0.170E-03  0.170E-03
> >  -9.031  0.174E-03  0.174E-03
> >  -8.981  0.176E-03  0.176E-03
> >  -8.931  0.175E-03  0.175E-03
> >  -8.881  0.170E-03  0.170E-03
> >  -8.831  0.162E-03  0.162E-03
> >  -8.781  0.152E-03  0.152E-03
> >  -8.731  0.144E-03  0.144E-03
> >  -8.681  0.141E-03  0.141E-03
> >  -8.631  0.144E-03  0.144E-03
> >  -8.581  0.151E-03  0.151E-03
> >  -8.531  0.159E-03  0.159E-03
> >  -8.481  0.164E-03  0.164E-03
> >  -8.431  0.161E-03  0.161E-03
> >  -8.381  0.149E-03  0.149E-03
> >  -8.331  0.131E-03  0.131E-03
> >  -8.281  0.114E-03  0.114E-03
> >  -8.231  0.106E-03  0.106E-03
> >  -8.181  0.116E-03  0.116E-03
> >  -8.131  0.153E-03  0.153E-03
> >  -8.081  0.221E-03  0.221E-03
> >  -8.031  0.316E-03  0.316E-03
> >  -7.981  0.432E-03  0.432E-03
> >  -7.931  0.556E-03  0.556E-03
> >  -7.881  0.670E-03  0.670E-03
> >  -7.831  0.764E-03  0.764E-03
> >  -7.781  0.830E-03  0.830E-03
> >  -7.731  0.870E-03  0.870E-03
> >  -7.681  0.893E-03  0.893E-03
> >  -7.631  0.912E-03  0.912E-03
> >  -7.581  0.934E-03  0.934E-03
> >  -7.531  0.959E-03  0.959E-03
> >  -7.481  0.979E-03  0.979E-03
> >  -7.431  0.982E-03  0.982E-03
> >  -7.381  0.959E-03  0.959E-03
> >  -7.331  0.910E-03  0.910E-03
> >  -7.281  0.842E-03  0.842E-03
> >  -7.231  0.769E-03  0.769E-03
> >  -7.181  0.705E-03  0.705E-03
> >  -7.131  0.661E-03  0.661E-03
> >  -7.081  0.639E-03  0.639E-03
> >  -7.031  0.641E-03  0.641E-03
> >  -6.981  0.669E-03  0.669E-03
> >  -6.931  0.731E-03  0.731E-03
> >  -6.881  0.841E-03  0.841E-03
> >  -6.831  0.102E-02  0.102E-02
> >  -6.781  0.126E-02  0.126E-02
> >  -6.731  0.157E-02  0.157E-02
> >  -6.681  0.191E-02  0.191E-02
> >  -6.631  0.222E-02  0.222E-02
> >  -6.581  0.245E-02  0.245E-02
> >  -6.531  0.257E-02  0.257E-02
> >  -6.481  0.258E-02  0.258E-02
> >  -6.431  0.248E-02  0.248E-02
> >  -6.381  0.231E-02  0.231E-02
> >  -6.331  0.212E-02  0.212E-02
> >  -6.281  0.194E-02  0.194E-02
> >  -6.231  0.180E-02  0.180E-02
> >  -6.181  0.171E-02  0.171E-02
> >  -6.131  0.166E-02  0.166E-02
> >  -6.081  0.167E-02  0.167E-02
> >  -6.031  0.171E-02  0.171E-02
> >  -5.981  0.178E-02  0.178E-02
> >  -5.931  0.188E-02  0.188E-02
> >  -5.881  0.202E-02  0.202E-02
> >  -5.831  0.221E-02  0.221E-02
> >  -5.781  0.244E-02  0.244E-02
> >  -5.731  0.266E-02  0.266E-02
> >  -5.681  0.283E-02  0.283E-02
> >  -5.631  0.291E-02  0.291E-02
> >  -5.581  0.287E-02  0.287E-02
> >  -5.531  0.275E-02  0.275E-02
> >  -5.481  0.260E-02  0.260E-02
> >  -5.431  0.250E-02  0.250E-02
> >  -5.381  0.247E-02  0.247E-02
> >  -5.331  0.249E-02  0.249E-02
> >  -5.281  0.249E-02  0.249E-02
> >  -5.231  0.240E-02  0.240E-02
> >  -5.181  0.216E-02  0.216E-02
> >  -5.131  0.181E-02  0.181E-02
> >  -5.081  0.150E-02  0.150E-02
> >  -5.031  0.145E-02  0.145E-02
> >  -4.981  0.190E-02  0.190E-02
> >  -4.931  0.303E-02  0.303E-02
> >  -4.881  0.491E-02  0.491E-02
> >  -4.831  0.739E-02  0.739E-02
> >  -4.781  0.102E-01  0.102E-01
> >  -4.731  0.128E-01  0.128E-01
> >  -4.681  0.147E-01  0.147E-01
> >  -4.631  0.156E-01  0.156E-01
> >  -4.581  0.154E-01  0.154E-01
> >  -4.531  0.140E-01  0.140E-01
> >  -4.481  0.118E-01  0.118E-01
> >  -4.431  0.940E-02  0.940E-02
> >  -4.381  0.745E-02  0.745E-02
> >  -4.331  0.651E-02  0.651E-02
> >  -4.281  0.693E-02  0.693E-02
> >  -4.231  0.875E-02  0.875E-02
> >  -4.181  0.116E-01  0.116E-01
> >  -4.131  0.150E-01  0.150E-01
> >  -4.081  0.181E-01  0.181E-01
> >  -4.031  0.203E-01  0.203E-01
> >  -3.981  0.211E-01  0.211E-01
> >  -3.931  0.203E-01  0.203E-01
> >  -3.881  0.184E-01  0.184E-01
> >  -3.831  0.157E-01  0.157E-01
> >  -3.781  0.128E-01  0.128E-01
> >  -3.731  0.104E-01  0.104E-01
> >  -3.681  0.882E-02  0.882E-02
> >  -3.631  0.810E-02  0.810E-02
> >  -3.581  0.812E-02  0.812E-02
> >  -3.531  0.858E-02  0.858E-02
> >  -3.481  0.914E-02  0.914E-02
> >  -3.431  0.955E-02  0.955E-02
> >  -3.381  0.971E-02  0.971E-02
> >  -3.331  0.964E-02  0.964E-02
> >  -3.281  0.945E-02  0.945E-02
> >  -3.231  0.923E-02  0.923E-02
> >  -3.181  0.903E-02  0.903E-02
> >  -3.131  0.885E-02  0.885E-02
> >  -3.081  0.869E-02  0.869E-02
> >  -3.031  0.857E-02  0.857E-02
> >  -2.981  0.853E-02  0.853E-02
> >  -2.931  0.869E-02  0.869E-02
> >  -2.881  0.911E-02  0.911E-02
> >  -2.831  0.980E-02  0.980E-02
> >  -2.781  0.106E-01  0.106E-01
> >  -2.731  0.114E-01  0.114E-01
> >  -2.681  0.118E-01  0.118E-01
> >  -2.631  0.118E-01  0.118E-01
> >  -2.581  0.112E-01  0.112E-01
> >  -2.531  0.102E-01  0.102E-01
> >  -2.481  0.906E-02  0.906E-02
> >  -2.431  0.792E-02  0.792E-02
> >  -2.381  0.698E-02  0.698E-02
> >  -2.331  0.629E-02  0.629E-02
> >  -2.281  0.582E-02  0.582E-02
> >  -2.231  0.550E-02  0.550E-02
> >  -2.181  0.528E-02  0.528E-02
> >  -2.131  0.517E-02  0.517E-02
> >  -2.081  0.523E-02  0.523E-02
> >  -2.031  0.553E-02  0.553E-02
> >  -1.981  0.616E-02  0.616E-02
> >  -1.931  0.716E-02  0.716E-02
> >  -1.881  0.850E-02  0.850E-02
> >  -1.831  0.101E-01  0.101E-01
> >  -1.781  0.119E-01  0.119E-01
> >  -1.731  0.137E-01  0.137E-01
> >  -1.681  0.154E-01  0.154E-01
> >  -1.631  0.169E-01  0.169E-01
> >  -1.581  0.181E-01  0.181E-01
> >  -1.531  0.188E-01  0.188E-01
> >  -1.481  0.189E-01  0.189E-01
> >  -1.431  0.184E-01  0.184E-01
> >  -1.381  0.174E-01  0.174E-01
> >  -1.331  0.160E-01  0.160E-01
> >  -1.281  0.145E-01  0.145E-01
> >  -1.231  0.132E-01  0.132E-01
> >  -1.181  0.122E-01  0.122E-01
> >  -1.131  0.116E-01  0.116E-01
> >  -1.081  0.116E-01  0.116E-01
> >  -1.031  0.119E-01  0.119E-01
> >  -0.981  0.125E-01  0.125E-01
> >  -0.931  0.133E-01  0.133E-01
> >  -0.881  0.141E-01  0.141E-01
> >  -0.831  0.144E-01  0.144E-01
> >  -0.781  0.141E-01  0.141E-01
> >  -0.731  0.131E-01  0.131E-01
> >  -0.681  0.114E-01  0.114E-01
> >  -0.631  0.927E-02  0.927E-02
> >  -0.581  0.710E-02  0.710E-02
> >  -0.531  0.529E-02  0.529E-02
> >  -0.481  0.412E-02  0.412E-02
> >  -0.431  0.369E-02  0.369E-02
> >  -0.381  0.387E-02  0.387E-02
> >  -0.331  0.444E-02  0.444E-02
> >  -0.281  0.514E-02  0.514E-02
> >  -0.231  0.577E-02  0.577E-02
> >  -0.181  0.626E-02  0.626E-02
> >  -0.131  0.666E-02  0.666E-02
> >  -0.081  0.706E-02  0.706E-02
> >  -0.031  0.754E-02  0.754E-02
> >   0.019  0.813E-02  0.813E-02
> >   0.069  0.880E-02  0.880E-02
> >   0.119  0.952E-02  0.952E-02
> >   0.169  0.103E-01  0.103E-01
> >   0.219  0.110E-01  0.110E-01
> >   0.269  0.116E-01  0.116E-01
> >   0.319  0.121E-01  0.121E-01
> >   0.369  0.123E-01  0.123E-01
> >   0.419  0.120E-01  0.120E-01
> >   0.469  0.113E-01  0.113E-01
> >   0.519  0.992E-02  0.992E-02
> >   0.569  0.817E-02  0.817E-02
> >   0.619  0.622E-02  0.622E-02
> >   0.669  0.430E-02  0.430E-02
> >   0.719  0.263E-02  0.263E-02
> >   0.769  0.133E-02  0.133E-02
> >   0.819  0.456E-03  0.456E-03
> >   0.869 -0.447E-04 -0.447E-04
> >   0.919 -0.256E-03 -0.256E-03
> >   0.969 -0.277E-03 -0.277E-03
> >   1.019 -0.199E-03 -0.199E-03
> >   1.069 -0.868E-04 -0.868E-04
> >   1.119  0.207E-04  0.207E-04
> >   1.169  0.105E-03  0.105E-03
> >   1.219  0.167E-03  0.167E-03
> >   1.269  0.215E-03  0.215E-03
> >   1.319  0.265E-03  0.265E-03
> >   1.369  0.329E-03  0.329E-03
> >   1.419  0.411E-03  0.411E-03
> >   1.469  0.503E-03  0.503E-03
> >   1.519  0.587E-03  0.587E-03
> >   1.569  0.642E-03  0.642E-03
> >   1.619  0.655E-03  0.655E-03
> >   1.669  0.622E-03  0.622E-03
> >   1.719  0.553E-03  0.553E-03
> >   1.769  0.467E-03  0.467E-03
> >   1.819  0.387E-03  0.387E-03
> >   1.869  0.328E-03  0.328E-03
> >   1.919  0.297E-03  0.297E-03
> >   1.969  0.296E-03  0.296E-03
> >   2.019  0.320E-03  0.320E-03
> >   2.069  0.367E-03  0.367E-03
> >   2.119  0.441E-03  0.441E-03
> >   2.169  0.543E-03  0.543E-03
> >   2.219  0.671E-03  0.671E-03
> >   2.269  0.796E-03  0.796E-03
> >   2.319  0.847E-03  0.847E-03
> >   2.369  0.656E-03  0.656E-03
> >   2.419 -0.131E-03 -0.131E-03
> >   2.469 -0.224E-02 -0.224E-02
> >   2.519 -0.700E-02 -0.700E-02
> >   2.569 -0.167E-01 -0.167E-01
> >   2.619 -0.344E-01 -0.344E-01
> >   2.669 -0.634E-01 -0.634E-01
> >   2.719 -0.105E+00 -0.105E+00
> >   2.769 -0.153E+00 -0.153E+00
> >   2.819 -0.190E+00 -0.190E+00
> >   2.869 -0.182E+00 -0.182E+00
> >   2.919 -0.753E-01 -0.753E-01
> >   2.969  0.188E+00  0.188E+00
> >   3.019  0.655E+00  0.655E+00
> >   3.069  0.133E+01  0.133E+01
> >   3.119  0.216E+01  0.216E+01
> >   3.169  0.301E+01  0.301E+01
> >   3.219  0.372E+01  0.372E+01
> >   3.269  0.412E+01  0.412E+01
> >   3.319  0.413E+01  0.413E+01
> >   3.369  0.374E+01  0.374E+01
> >   3.419  0.305E+01  0.305E+01
> >   3.469  0.222E+01  0.222E+01
> >   3.519  0.141E+01  0.141E+01
> >   3.569  0.753E+00  0.753E+00
> >   3.619  0.299E+00  0.299E+00
> >   3.669  0.411E-01  0.411E-01
> >   3.719 -0.659E-01 -0.659E-01
> >   3.769 -0.797E-01 -0.797E-01
> >   3.819 -0.505E-01 -0.505E-01
> >   3.869 -0.115E-01 -0.115E-01
> >   3.919  0.202E-01  0.202E-01
> >   3.969  0.393E-01  0.393E-01
> >   4.019  0.469E-01  0.469E-01
> >   4.069  0.467E-01  0.467E-01
> >   4.119  0.422E-01  0.422E-01
> >   4.169  0.362E-01  0.362E-01
> >   4.219  0.302E-01  0.302E-01
> >   4.269  0.253E-01  0.253E-01
> >   4.319  0.219E-01  0.219E-01
> >   4.369  0.200E-01  0.200E-01
> >   4.419  0.194E-01  0.194E-01
> >   4.469  0.197E-01  0.197E-01
> >   4.519  0.206E-01  0.206E-01
> >   4.569  0.218E-01  0.218E-01
> >   4.619  0.232E-01  0.232E-01
> >   4.669  0.248E-01  0.248E-01
> >   4.719  0.262E-01  0.262E-01
> >   4.769  0.269E-01  0.269E-01
> >   4.819  0.263E-01  0.263E-01
> >   4.869  0.241E-01  0.241E-01
> >   4.919  0.208E-01  0.208E-01
> >   4.969  0.169E-01  0.169E-01
> >   5.019  0.139E-01  0.139E-01
> >   5.069  0.129E-01  0.129E-01
> >   5.119  0.148E-01  0.148E-01
> >   5.169  0.202E-01  0.202E-01
> >   5.219  0.290E-01  0.290E-01
> >   5.269  0.405E-01  0.405E-01
> >   5.319  0.537E-01  0.537E-01
> >   5.369  0.673E-01  0.673E-01
> >   5.419  0.802E-01  0.802E-01
> >   5.469  0.914E-01  0.914E-01
> >   5.519  0.101E+00  0.101E+00
> >   5.569  0.107E+00  0.107E+00
> >   5.619  0.111E+00  0.111E+00
> >   5.669  0.112E+00  0.112E+00
> >   5.719  0.110E+00  0.110E+00
> >   5.769  0.105E+00  0.105E+00
> >   5.819  0.961E-01  0.961E-01
> >   5.869  0.846E-01  0.846E-01
> >   5.919  0.710E-01  0.710E-01
> >   5.969  0.562E-01  0.562E-01
> >   6.019  0.414E-01  0.414E-01
> >   6.069  0.276E-01  0.276E-01
> >   6.119  0.161E-01  0.161E-01
> >   6.169  0.724E-02  0.724E-02
> >   6.219  0.137E-02  0.137E-02
> >   6.269 -0.187E-02 -0.187E-02
> >   6.319 -0.312E-02 -0.312E-02
> >   6.369 -0.311E-02 -0.311E-02
> >   6.419 -0.249E-02 -0.249E-02
> >   6.469 -0.173E-02 -0.173E-02
> >   6.519 -0.108E-02 -0.108E-02
> >   6.569 -0.606E-03 -0.606E-03
> >   6.619 -0.311E-03 -0.311E-03
> >   6.669 -0.147E-03 -0.147E-03
> >   6.719 -0.640E-04 -0.640E-04
> >   6.769 -0.258E-04 -0.258E-04
> >   6.819 -0.961E-05 -0.961E-05
> >
> > 100lidscf.pdos_atm#109(Li)_wfc#2(p)
> >
> > # E (eV)   ldos(E)   pdos(E)    pdos(E)    pdos(E)
> > -19.331 -0.105E-05 -0.104E-05 -0.206E-08 -0.119E-07
> > -19.281 -0.274E-05 -0.270E-05 -0.705E-08 -0.338E-07
> > -19.231 -0.660E-05 -0.649E-05 -0.225E-07 -0.889E-07
> > -19.181 -0.147E-04 -0.144E-04 -0.664E-07 -0.216E-06
> > -19.131 -0.303E-04 -0.296E-04 -0.182E-06 -0.486E-06
> > -19.081 -0.573E-04 -0.559E-04 -0.464E-06 -0.101E-05
> > -19.031 -0.992E-04 -0.962E-04 -0.109E-05 -0.192E-05
> > -18.981 -0.156E-03 -0.150E-03 -0.237E-05 -0.334E-05
> > -18.931 -0.218E-03 -0.208E-03 -0.471E-05 -0.529E-05
> > -18.881 -0.263E-03 -0.247E-03 -0.854E-05 -0.753E-05
> > -18.831 -0.252E-03 -0.229E-03 -0.140E-04 -0.942E-05
> > -18.781 -0.130E-03 -0.996E-04 -0.203E-04 -0.983E-05
> > -18.731  0.168E-03  0.200E-03 -0.251E-04 -0.716E-05
> > -18.681  0.695E-03  0.718E-03 -0.239E-04  0.476E-06
> > -18.631  0.148E-02  0.148E-02 -0.105E-04  0.150E-04
> > -18.581  0.253E-02  0.247E-02  0.221E-04  0.383E-04
> > -18.531  0.377E-02  0.362E-02  0.786E-04  0.716E-04
> > -18.481  0.513E-02  0.486E-02  0.159E-03  0.116E-03
> > -18.431  0.647E-02  0.605E-02  0.254E-03  0.170E-03
> > -18.381  0.765E-02  0.707E-02  0.352E-03  0.233E-03
> > -18.331  0.853E-02  0.779E-02  0.434E-03  0.301E-03
> > -18.281  0.900E-02  0.814E-02  0.488E-03  0.366E-03
> > -18.231  0.903E-02  0.809E-02  0.508E-03  0.424E-03
> > -18.181  0.865E-02  0.769E-02  0.500E-03  0.468E-03
> > -18.131  0.799E-02  0.702E-02  0.475E-03  0.495E-03
> > -18.081  0.719E-02  0.624E-02  0.449E-03  0.505E-03
> > -18.031  0.642E-02  0.548E-02  0.437E-03  0.501E-03
> > -17.981  0.586E-02  0.492E-02  0.452E-03  0.491E-03
> > -17.931  0.567E-02  0.469E-02  0.500E-03  0.483E-03
> > -17.881  0.602E-02  0.495E-02  0.581E-03  0.485E-03
> > -17.831  0.701E-02  0.581E-02  0.692E-03  0.507E-03
> > -17.781  0.871E-02  0.734E-02  0.824E-03  0.551E-03
> > -17.731  0.111E-01  0.953E-02  0.971E-03  0.616E-03
> > -17.681  0.141E-01  0.123E-01  0.113E-02  0.698E-03
> > -17.631  0.175E-01  0.154E-01  0.131E-02  0.793E-03
> > -17.581  0.211E-01  0.187E-01  0.150E-02  0.902E-03
> > -17.531  0.245E-01  0.218E-01  0.170E-02  0.103E-02
> > -17.481  0.276E-01  0.245E-01  0.188E-02  0.118E-02
> > -17.431  0.300E-01  0.266E-01  0.202E-02  0.136E-02
> > -17.381  0.315E-01  0.278E-01  0.210E-02  0.158E-02
> > -17.331  0.321E-01  0.282E-01  0.211E-02  0.182E-02
> > -17.281  0.319E-01  0.278E-01  0.208E-02  0.207E-02
> > -17.231  0.311E-01  0.267E-01  0.205E-02  0.229E-02
> > -17.181  0.298E-01  0.253E-01  0.207E-02  0.245E-02
> > -17.131  0.283E-01  0.236E-01  0.219E-02  0.250E-02
> > -17.081  0.267E-01  0.219E-01  0.242E-02  0.243E-02
> > -17.031  0.250E-01  0.200E-01  0.275E-02  0.224E-02
> > -16.981  0.233E-01  0.182E-01  0.315E-02  0.195E-02
> > -16.931  0.216E-01  0.164E-01  0.355E-02  0.163E-02
> > -16.881  0.199E-01  0.147E-01  0.389E-02  0.133E-02
> > -16.831  0.182E-01  0.130E-01  0.412E-02  0.112E-02
> > -16.781  0.167E-01  0.115E-01  0.420E-02  0.104E-02
> > -16.731  0.155E-01  0.103E-01  0.415E-02  0.109E-02
> > -16.681  0.148E-01  0.957E-02  0.400E-02  0.127E-02
> > -16.631  0.148E-01  0.952E-02  0.377E-02  0.153E-02
> > -16.581  0.157E-01  0.104E-01  0.350E-02  0.184E-02
> > -16.531  0.176E-01  0.123E-01  0.320E-02  0.215E-02
> > -16.481  0.207E-01  0.153E-01  0.291E-02  0.246E-02
> > -16.431  0.251E-01  0.196E-01  0.270E-02  0.279E-02
> > -16.381  0.306E-01  0.248E-01  0.263E-02  0.314E-02
> > -16.331  0.370E-01  0.307E-01  0.277E-02  0.353E-02
> > -16.281  0.438E-01  0.367E-01  0.314E-02  0.397E-02
> > -16.231  0.500E-01  0.419E-01  0.371E-02  0.441E-02
> > -16.181  0.548E-01  0.456E-01  0.438E-02  0.479E-02
> > -16.131  0.572E-01  0.471E-01  0.504E-02  0.504E-02
> > -16.081  0.567E-01  0.461E-01  0.556E-02  0.508E-02
> > -16.031  0.533E-01  0.426E-01  0.583E-02  0.490E-02
> > -15.981  0.475E-01  0.372E-01  0.584E-02  0.449E-02
> > -15.931  0.401E-01  0.305E-01  0.565E-02  0.392E-02
> > -15.881  0.324E-01  0.238E-01  0.540E-02  0.328E-02
> > -15.831  0.258E-01  0.178E-01  0.528E-02  0.269E-02
> > -15.781  0.210E-01  0.133E-01  0.545E-02  0.224E-02
> > -15.731  0.187E-01  0.107E-01  0.599E-02  0.199E-02
> > -15.681  0.187E-01  0.992E-02  0.687E-02  0.193E-02
> > -15.631  0.204E-01  0.104E-01  0.792E-02  0.202E-02
> > -15.581  0.226E-01  0.115E-01  0.892E-02  0.218E-02
> > -15.531  0.245E-01  0.125E-01  0.963E-02  0.231E-02
> > -15.481  0.252E-01  0.130E-01  0.986E-02  0.236E-02
> > -15.431  0.243E-01  0.125E-01  0.949E-02  0.229E-02
> > -15.381  0.219E-01  0.113E-01  0.853E-02  0.209E-02
> > -15.331  0.183E-01  0.934E-02  0.712E-02  0.181E-02
> > -15.281  0.141E-01  0.713E-02  0.547E-02  0.149E-02
> > -15.231  0.998E-02  0.498E-02  0.382E-02  0.118E-02
> > -15.181  0.653E-02  0.317E-02  0.242E-02  0.943E-03
> > -15.131  0.411E-02  0.187E-02  0.143E-02  0.805E-03
> > -15.081  0.282E-02  0.114E-02  0.906E-03  0.782E-03
> > -15.031  0.258E-02  0.895E-03  0.809E-03  0.872E-03
> > -14.981  0.315E-02  0.104E-02  0.104E-02  0.106E-02
> > -14.931  0.429E-02  0.146E-02  0.149E-02  0.134E-02
> > -14.881  0.581E-02  0.207E-02  0.206E-02  0.168E-02
> > -14.831  0.758E-02  0.282E-02  0.269E-02  0.207E-02
> > -14.781  0.948E-02  0.365E-02  0.337E-02  0.246E-02
> > -14.731  0.114E-01  0.449E-02  0.405E-02  0.282E-02
> > -14.681  0.130E-01  0.523E-02  0.468E-02  0.312E-02
> > -14.631  0.143E-01  0.575E-02  0.520E-02  0.330E-02
> > -14.581  0.148E-01  0.596E-02  0.551E-02  0.335E-02
> > -14.531  0.146E-01  0.581E-02  0.554E-02  0.326E-02
> > -14.481  0.136E-01  0.533E-02  0.526E-02  0.305E-02
> > -14.431  0.120E-01  0.461E-02  0.467E-02  0.276E-02
> > -14.381  0.101E-01  0.382E-02  0.386E-02  0.246E-02
> > -14.331  0.831E-02  0.311E-02  0.297E-02  0.223E-02
> > -14.281  0.682E-02  0.259E-02  0.213E-02  0.210E-02
> > -14.231  0.583E-02  0.229E-02  0.144E-02  0.210E-02
> > -14.181  0.531E-02  0.217E-02  0.968E-03  0.218E-02
> > -14.131  0.511E-02  0.214E-02  0.693E-03  0.227E-02
> > -14.081  0.500E-02  0.212E-02  0.569E-03  0.231E-02
> > -14.031  0.481E-02  0.203E-02  0.531E-03  0.225E-02
> > -13.981  0.446E-02  0.186E-02  0.524E-03  0.208E-02
> > -13.931  0.400E-02  0.165E-02  0.520E-03  0.182E-02
> > -13.881  0.355E-02  0.147E-02  0.517E-03  0.156E-02
> > -13.831  0.325E-02  0.137E-02  0.532E-03  0.135E-02
> > -13.781  0.321E-02  0.138E-02  0.587E-03  0.124E-02
> > -13.731  0.345E-02  0.150E-02  0.702E-03  0.124E-02
> > -13.681  0.391E-02  0.169E-02  0.880E-03  0.133E-02
> > -13.631  0.448E-02  0.192E-02  0.111E-02  0.146E-02
> > -13.581  0.504E-02  0.212E-02  0.136E-02  0.156E-02
> > -13.531  0.548E-02  0.227E-02  0.160E-02  0.162E-02
> > -13.481  0.573E-02  0.234E-02  0.178E-02  0.161E-02
> > -13.431  0.576E-02  0.234E-02  0.188E-02  0.154E-02
> > -13.381  0.560E-02  0.227E-02  0.188E-02  0.144E-02
> > -13.331  0.529E-02  0.214E-02  0.181E-02  0.134E-02
> > -13.281  0.489E-02  0.197E-02  0.167E-02  0.124E-02
> > -13.231  0.444E-02  0.177E-02  0.149E-02  0.118E-02
> > -13.181  0.399E-02  0.156E-02  0.129E-02  0.115E-02
> > -13.131  0.360E-02  0.135E-02  0.109E-02  0.116E-02
> > -13.081  0.328E-02  0.118E-02  0.899E-03  0.121E-02
> > -13.031  0.309E-02  0.106E-02  0.732E-03  0.131E-02
> > -12.981  0.305E-02  0.101E-02  0.595E-03  0.144E-02
> > -12.931  0.316E-02  0.105E-02  0.492E-03  0.162E-02
> > -12.881  0.339E-02  0.116E-02  0.428E-03  0.180E-02
> > -12.831  0.370E-02  0.132E-02  0.400E-03  0.197E-02
> > -12.781  0.400E-02  0.150E-02  0.399E-03  0.210E-02
> > -12.731  0.422E-02  0.166E-02  0.413E-03  0.215E-02
> > -12.681  0.428E-02  0.175E-02  0.427E-03  0.210E-02
> > -12.631  0.414E-02  0.176E-02  0.431E-03  0.195E-02
> > -12.581  0.382E-02  0.168E-02  0.421E-03  0.172E-02
> > -12.531  0.337E-02  0.151E-02  0.399E-03  0.146E-02
> > -12.481  0.286E-02  0.129E-02  0.373E-03  0.119E-02
> > -12.431  0.237E-02  0.106E-02  0.349E-03  0.964E-03
> > -12.381  0.197E-02  0.843E-03  0.333E-03  0.795E-03
> > -12.331  0.168E-02  0.665E-03  0.325E-03  0.687E-03
> > -12.281  0.148E-02  0.533E-03  0.321E-03  0.628E-03
> > -12.231  0.135E-02  0.442E-03  0.316E-03  0.595E-03
> > -12.181  0.126E-02  0.382E-03  0.306E-03  0.568E-03
> > -12.131  0.117E-02  0.344E-03  0.290E-03  0.534E-03
> > -12.081  0.108E-02  0.320E-03  0.272E-03  0.490E-03
> > -12.031  0.101E-02  0.310E-03  0.254E-03  0.441E-03
> > -11.981  0.947E-03  0.311E-03  0.239E-03  0.397E-03
> > -11.931  0.912E-03  0.321E-03  0.226E-03  0.366E-03
> > -11.881  0.896E-03  0.332E-03  0.214E-03  0.349E-03
> > -11.831  0.891E-03  0.340E-03  0.204E-03  0.346E-03
> > -11.781  0.891E-03  0.343E-03  0.197E-03  0.351E-03
> > -11.731  0.896E-03  0.342E-03  0.193E-03  0.361E-03
> > -11.681  0.914E-03  0.345E-03  0.197E-03  0.371E-03
> > -11.631  0.953E-03  0.361E-03  0.211E-03  0.382E-03
> > -11.581  0.102E-02  0.394E-03  0.232E-03  0.389E-03
> > -11.531  0.109E-02  0.442E-03  0.258E-03  0.391E-03
> > -11.481  0.116E-02  0.495E-03  0.283E-03  0.383E-03
> > -11.431  0.120E-02  0.540E-03  0.303E-03  0.361E-03
> > -11.381  0.120E-02  0.563E-03  0.311E-03  0.324E-03
> > -11.331  0.113E-02  0.555E-03  0.307E-03  0.273E-03
> > -11.281  0.102E-02  0.514E-03  0.290E-03  0.216E-03
> > -11.231  0.872E-03  0.450E-03  0.264E-03  0.158E-03
> > -11.181  0.715E-03  0.373E-03  0.233E-03  0.109E-03
> > -11.131  0.575E-03  0.301E-03  0.202E-03  0.717E-04
> > -11.081  0.473E-03  0.245E-03  0.177E-03  0.501E-04
> > -11.031  0.416E-03  0.213E-03  0.160E-03  0.438E-04
> > -10.981  0.408E-03  0.205E-03  0.151E-03  0.523E-04
> > -10.931  0.446E-03  0.219E-03  0.151E-03  0.757E-04
> > -10.881  0.526E-03  0.253E-03  0.158E-03  0.115E-03
> > -10.831  0.644E-03  0.304E-03  0.169E-03  0.171E-03
> > -10.781  0.795E-03  0.370E-03  0.181E-03  0.244E-03
> > -10.731  0.969E-03  0.447E-03  0.193E-03  0.329E-03
> > -10.681  0.115E-02  0.530E-03  0.200E-03  0.418E-03
> > -10.631  0.131E-02  0.607E-03  0.201E-03  0.499E-03
> > -10.581  0.142E-02  0.668E-03  0.194E-03  0.561E-03
> > -10.531  0.148E-02  0.704E-03  0.180E-03  0.600E-03
> > -10.481  0.149E-02  0.715E-03  0.164E-03  0.616E-03
> > -10.431  0.147E-02  0.705E-03  0.150E-03  0.619E-03
> > -10.381  0.145E-02  0.686E-03  0.141E-03  0.622E-03
> > -10.331  0.144E-02  0.671E-03  0.139E-03  0.633E-03
> > -10.281  0.147E-02  0.667E-03  0.145E-03  0.657E-03
> > -10.231  0.151E-02  0.674E-03  0.154E-03  0.684E-03
> > -10.181  0.156E-02  0.688E-03  0.161E-03  0.706E-03
> > -10.131  0.158E-02  0.703E-03  0.163E-03  0.711E-03
> > -10.081  0.157E-02  0.715E-03  0.157E-03  0.698E-03
> > -10.031  0.154E-02  0.725E-03  0.144E-03  0.670E-03
> >  -9.981  0.150E-02  0.734E-03  0.128E-03  0.638E-03
> >  -9.931  0.146E-02  0.741E-03  0.111E-03  0.607E-03
> >  -9.881  0.142E-02  0.741E-03  0.974E-04  0.579E-03
> >  -9.831  0.136E-02  0.725E-03  0.875E-04  0.551E-03
> >  -9.781  0.129E-02  0.689E-03  0.817E-04  0.516E-03
> >  -9.731  0.118E-02  0.632E-03  0.792E-04  0.472E-03
> >  -9.681  0.106E-02  0.562E-03  0.790E-04  0.420E-03
> >  -9.631  0.938E-03  0.490E-03  0.800E-04  0.368E-03
> >  -9.581  0.830E-03  0.429E-03  0.817E-04  0.320E-03
> >  -9.531  0.749E-03  0.385E-03  0.833E-04  0.281E-03
> >  -9.481  0.695E-03  0.360E-03  0.845E-04  0.251E-03
> >  -9.431  0.661E-03  0.351E-03  0.850E-04  0.225E-03
> >  -9.381  0.638E-03  0.355E-03  0.843E-04  0.199E-03
> >  -9.331  0.621E-03  0.366E-03  0.825E-04  0.172E-03
> >  -9.281  0.611E-03  0.387E-03  0.798E-04  0.144E-03
> >  -9.231  0.614E-03  0.417E-03  0.771E-04  0.120E-03
> >  -9.181  0.637E-03  0.457E-03  0.756E-04  0.104E-03
> >  -9.131  0.686E-03  0.506E-03  0.768E-04  0.103E-03
> >  -9.081  0.758E-03  0.556E-03  0.819E-04  0.120E-03
> >  -9.031  0.844E-03  0.597E-03  0.912E-04  0.155E-03
> >  -8.981  0.930E-03  0.620E-03  0.104E-03  0.206E-03
> >  -8.931  0.100E-02  0.617E-03  0.118E-03  0.265E-03
> >  -8.881  0.104E-02  0.585E-03  0.132E-03  0.322E-03
> >  -8.831  0.104E-02  0.529E-03  0.143E-03  0.367E-03
> >  -8.781  0.100E-02  0.458E-03  0.149E-03  0.395E-03
> >  -8.731  0.939E-03  0.385E-03  0.150E-03  0.404E-03
> >  -8.681  0.868E-03  0.323E-03  0.147E-03  0.399E-03
> >  -8.631  0.810E-03  0.282E-03  0.141E-03  0.387E-03
> >  -8.581  0.775E-03  0.264E-03  0.135E-03  0.375E-03
> >  -8.531  0.765E-03  0.266E-03  0.131E-03  0.367E-03
> >  -8.481  0.769E-03  0.277E-03  0.129E-03  0.363E-03
> >  -8.431  0.771E-03  0.286E-03  0.128E-03  0.357E-03
> >  -8.381  0.754E-03  0.284E-03  0.128E-03  0.342E-03
> >  -8.331  0.708E-03  0.270E-03  0.125E-03  0.312E-03
> >  -8.281  0.638E-03  0.249E-03  0.120E-03  0.268E-03
> >  -8.231  0.559E-03  0.233E-03  0.114E-03  0.213E-03
> >  -8.181  0.497E-03  0.235E-03  0.108E-03  0.154E-03
> >  -8.131  0.476E-03  0.269E-03  0.106E-03  0.101E-03
> >  -8.081  0.513E-03  0.345E-03  0.109E-03  0.596E-04
> >  -8.031  0.615E-03  0.463E-03  0.118E-03  0.336E-04
> >  -7.981  0.772E-03  0.616E-03  0.134E-03  0.225E-04
> >  -7.931  0.967E-03  0.789E-03  0.153E-03  0.244E-04
> >  -7.881  0.118E-02  0.963E-03  0.175E-03  0.380E-04
> >  -7.831  0.138E-02  0.112E-02  0.196E-03  0.642E-04
> >  -7.781  0.158E-02  0.125E-02  0.218E-03  0.107E-03
> >  -7.731  0.177E-02  0.136E-02  0.240E-03  0.173E-03
> >  -7.681  0.197E-02  0.144E-02  0.264E-03  0.264E-03
> >  -7.631  0.219E-02  0.152E-02  0.296E-03  0.379E-03
> >  -7.581  0.242E-02  0.158E-02  0.336E-03  0.508E-03
> >  -7.531  0.264E-02  0.162E-02  0.384E-03  0.633E-03
> >  -7.481  0.280E-02  0.163E-02  0.436E-03  0.733E-03
> >  -7.431  0.288E-02  0.160E-02  0.484E-03  0.793E-03
> >  -7.381  0.284E-02  0.152E-02  0.518E-03  0.804E-03
> >  -7.331  0.270E-02  0.140E-02  0.529E-03  0.770E-03
> >  -7.281  0.248E-02  0.126E-02  0.512E-03  0.707E-03
> >  -7.231  0.223E-02  0.112E-02  0.471E-03  0.634E-03
> >  -7.181  0.200E-02  0.102E-02  0.415E-03  0.572E-03
> >  -7.131  0.184E-02  0.951E-03  0.357E-03  0.535E-03
> >  -7.081  0.177E-02  0.930E-03  0.311E-03  0.527E-03
> >  -7.031  0.178E-02  0.949E-03  0.285E-03  0.543E-03
> >  -6.981  0.186E-02  0.100E-02  0.281E-03  0.570E-03
> >  -6.931  0.199E-02  0.110E-02  0.297E-03  0.597E-03
> >  -6.881  0.218E-02  0.123E-02  0.329E-03  0.617E-03
> >  -6.831  0.244E-02  0.144E-02  0.371E-03  0.630E-03
> >  -6.781  0.276E-02  0.170E-02  0.422E-03  0.640E-03
> >  -6.731  0.316E-02  0.202E-02  0.481E-03  0.655E-03
> >  -6.681  0.358E-02  0.236E-02  0.545E-03  0.674E-03
> >  -6.631  0.395E-02  0.265E-02  0.608E-03  0.691E-03
> >  -6.581  0.419E-02  0.283E-02  0.660E-03  0.696E-03
> >  -6.531  0.426E-02  0.288E-02  0.696E-03  0.677E-03
> >  -6.481  0.412E-02  0.278E-02  0.710E-03  0.630E-03
> >  -6.431  0.383E-02  0.257E-02  0.705E-03  0.560E-03
> >  -6.381  0.345E-02  0.229E-02  0.688E-03  0.475E-03
> >  -6.331  0.306E-02  0.200E-02  0.669E-03  0.389E-03
> >  -6.281  0.273E-02  0.176E-02  0.657E-03  0.312E-03
> >  -6.231  0.250E-02  0.159E-02  0.662E-03  0.253E-03
> >  -6.181  0.241E-02  0.151E-02  0.691E-03  0.215E-03
> >  -6.131  0.245E-02  0.150E-02  0.749E-03  0.201E-03
> >  -6.081  0.261E-02  0.156E-02  0.836E-03  0.212E-03
> >  -6.031  0.285E-02  0.165E-02  0.948E-03  0.248E-03
> >  -5.981  0.316E-02  0.176E-02  0.108E-02  0.316E-03
> >  -5.931  0.353E-02  0.190E-02  0.121E-02  0.419E-03
> >  -5.881  0.397E-02  0.207E-02  0.134E-02  0.561E-03
> >  -5.831  0.447E-02  0.229E-02  0.145E-02  0.739E-03
> >  -5.781  0.500E-02  0.254E-02  0.153E-02  0.934E-03
> >  -5.731  0.547E-02  0.279E-02  0.156E-02  0.112E-02
> >  -5.681  0.579E-02  0.299E-02  0.155E-02  0.126E-02
> >  -5.631  0.587E-02  0.307E-02  0.148E-02  0.132E-02
> >  -5.581  0.570E-02  0.302E-02  0.137E-02  0.130E-02
> >  -5.531  0.532E-02  0.286E-02  0.125E-02  0.121E-02
> >  -5.481  0.483E-02  0.265E-02  0.112E-02  0.106E-02
> >  -5.431  0.436E-02  0.244E-02  0.101E-02  0.906E-03
> >  -5.381  0.399E-02  0.230E-02  0.923E-03  0.762E-03
> >  -5.331  0.371E-02  0.222E-02  0.846E-03  0.644E-03
> >  -5.281  0.346E-02  0.215E-02  0.768E-03  0.548E-03
> >  -5.231  0.317E-02  0.202E-02  0.682E-03  0.465E-03
> >  -5.181  0.279E-02  0.181E-02  0.593E-03  0.386E-03
> >  -5.131  0.237E-02  0.154E-02  0.520E-03  0.314E-03
> >  -5.081  0.209E-02  0.133E-02  0.494E-03  0.260E-03
> >  -5.031  0.216E-02  0.137E-02  0.550E-03  0.243E-03
> >  -4.981  0.283E-02  0.183E-02  0.715E-03  0.277E-03
> >  -4.931  0.424E-02  0.287E-02  0.100E-02  0.369E-03
> >  -4.881  0.641E-02  0.449E-02  0.140E-02  0.513E-03
> >  -4.831  0.915E-02  0.657E-02  0.189E-02  0.688E-03
> >  -4.781  0.121E-01  0.881E-02  0.241E-02  0.862E-03
> >  -4.731  0.148E-01  0.109E-01  0.289E-02  0.100E-02
> >  -4.681  0.167E-01  0.123E-01  0.328E-02  0.108E-02
> >  -4.631  0.175E-01  0.129E-01  0.351E-02  0.108E-02
> >  -4.581  0.171E-01  0.125E-01  0.355E-02  0.101E-02
> >  -4.531  0.155E-01  0.113E-01  0.339E-02  0.880E-03
> >  -4.481  0.132E-01  0.940E-02  0.306E-02  0.745E-03
> >  -4.431  0.107E-01  0.742E-02  0.263E-02  0.652E-03
> >  -4.381  0.863E-02  0.579E-02  0.219E-02  0.652E-03
> >  -4.331  0.757E-02  0.493E-02  0.185E-02  0.786E-03
> >  -4.281  0.789E-02  0.512E-02  0.170E-02  0.107E-02
> >  -4.231  0.963E-02  0.637E-02  0.178E-02  0.148E-02
> >  -4.181  0.125E-01  0.845E-02  0.207E-02  0.197E-02
> >  -4.131  0.158E-01  0.109E-01  0.246E-02  0.245E-02
> >  -4.081  0.189E-01  0.132E-01  0.285E-02  0.283E-02
> >  -4.031  0.209E-01  0.148E-01  0.308E-02  0.305E-02
> >  -3.981  0.215E-01  0.154E-01  0.308E-02  0.306E-02
> >  -3.931  0.206E-01  0.149E-01  0.284E-02  0.288E-02
> >  -3.881  0.185E-01  0.135E-01  0.244E-02  0.254E-02
> >  -3.831  0.158E-01  0.116E-01  0.205E-02  0.214E-02
> >  -3.781  0.132E-01  0.960E-02  0.187E-02  0.175E-02
> >  -3.731  0.115E-01  0.792E-02  0.208E-02  0.146E-02
> >  -3.681  0.109E-01  0.683E-02  0.279E-02  0.130E-02
> >  -3.631  0.117E-01  0.641E-02  0.396E-02  0.129E-02
> >  -3.581  0.134E-01  0.652E-02  0.544E-02  0.141E-02
> >  -3.531  0.155E-01  0.693E-02  0.695E-02  0.163E-02
> >  -3.481  0.175E-01  0.738E-02  0.819E-02  0.189E-02
> >  -3.431  0.187E-01  0.766E-02  0.894E-02  0.213E-02
> >  -3.381  0.191E-01  0.769E-02  0.911E-02  0.233E-02
> >  -3.331  0.187E-01  0.751E-02  0.877E-02  0.244E-02
> >  -3.281  0.178E-01  0.721E-02  0.813E-02  0.249E-02
> >  -3.231  0.168E-01  0.687E-02  0.741E-02  0.249E-02
> >  -3.181  0.158E-01  0.655E-02  0.678E-02  0.247E-02
> >  -3.131  0.150E-01  0.629E-02  0.629E-02  0.246E-02
> >  -3.081  0.145E-01  0.607E-02  0.591E-02  0.250E-02
> >  -3.031  0.142E-01  0.593E-02  0.562E-02  0.260E-02
> >  -2.981  0.141E-01  0.591E-02  0.544E-02  0.278E-02
> >  -2.931  0.146E-01  0.606E-02  0.545E-02  0.304E-02
> >  -2.881  0.155E-01  0.642E-02  0.577E-02  0.335E-02
> >  -2.831  0.171E-01  0.695E-02  0.645E-02  0.370E-02
> >  -2.781  0.190E-01  0.755E-02  0.740E-02  0.402E-02
> >  -2.731  0.208E-01  0.807E-02  0.845E-02  0.423E-02
> >  -2.681  0.220E-01  0.837E-02  0.932E-02  0.427E-02
> >  -2.631  0.223E-01  0.834E-02  0.983E-02  0.408E-02
> >  -2.581  0.216E-01  0.801E-02  0.994E-02  0.367E-02
> >  -2.531  0.203E-01  0.745E-02  0.975E-02  0.312E-02
> >  -2.481  0.188E-01  0.679E-02  0.948E-02  0.255E-02
> >  -2.431  0.175E-01  0.613E-02  0.928E-02  0.208E-02
> >  -2.381  0.165E-01  0.551E-02  0.918E-02  0.182E-02
> >  -2.331  0.158E-01  0.493E-02  0.909E-02  0.179E-02
> >  -2.281  0.151E-01  0.437E-02  0.879E-02  0.196E-02
> >  -2.231  0.142E-01  0.381E-02  0.814E-02  0.221E-02
> >  -2.181  0.129E-01  0.329E-02  0.714E-02  0.245E-02
> >  -2.131  0.114E-01  0.291E-02  0.594E-02  0.258E-02
> >  -2.081  0.102E-01  0.277E-02  0.483E-02  0.256E-02
> >  -2.031  0.949E-02  0.296E-02  0.412E-02  0.241E-02
> >  -1.981  0.973E-02  0.353E-02  0.402E-02  0.218E-02
> >  -1.931  0.110E-01  0.447E-02  0.460E-02  0.195E-02
> >  -1.881  0.132E-01  0.571E-02  0.576E-02  0.176E-02
> >  -1.831  0.161E-01  0.711E-02  0.728E-02  0.165E-02
> >  -1.781  0.191E-01  0.855E-02  0.893E-02  0.161E-02
> >  -1.731  0.220E-01  0.988E-02  0.105E-01  0.161E-02
> >  -1.681  0.245E-01  0.110E-01  0.119E-01  0.162E-02
> >  -1.631  0.265E-01  0.118E-01  0.130E-01  0.165E-02
> >  -1.581  0.279E-01  0.122E-01  0.139E-01  0.179E-02
> >  -1.531  0.290E-01  0.123E-01  0.145E-01  0.219E-02
> >  -1.481  0.298E-01  0.120E-01  0.147E-01  0.308E-02
> >  -1.431  0.306E-01  0.114E-01  0.145E-01  0.472E-02
> >  -1.381  0.317E-01  0.106E-01  0.138E-01  0.730E-02
> >  -1.331  0.333E-01  0.975E-02  0.127E-01  0.109E-01
> >  -1.281  0.355E-01  0.894E-02  0.113E-01  0.153E-01
> >  -1.231  0.382E-01  0.829E-02  0.967E-02  0.202E-01
> >  -1.181  0.412E-01  0.787E-02  0.796E-02  0.253E-01
> >  -1.131  0.442E-01  0.767E-02  0.629E-02  0.303E-01
> >  -1.081  0.473E-01  0.766E-02  0.476E-02  0.349E-01
> >  -1.031  0.505E-01  0.781E-02  0.345E-02  0.393E-01
> >  -0.981  0.538E-01  0.805E-02  0.244E-02  0.434E-01
> >  -0.931  0.570E-01  0.832E-02  0.174E-02  0.470E-01
> >  -0.881  0.595E-01  0.851E-02  0.137E-02  0.496E-01
> >  -0.831  0.603E-01  0.848E-02  0.127E-02  0.506E-01
> >  -0.781  0.586E-01  0.811E-02  0.138E-02  0.491E-01
> >  -0.731  0.541E-01  0.736E-02  0.167E-02  0.451E-01
> >  -0.681  0.472E-01  0.628E-02  0.213E-02  0.388E-01
> >  -0.631  0.391E-01  0.506E-02  0.283E-02  0.312E-01
> >  -0.581  0.314E-01  0.392E-02  0.386E-02  0.236E-01
> >  -0.531  0.258E-01  0.309E-02  0.526E-02  0.175E-01
> >  -0.481  0.232E-01  0.269E-02  0.702E-02  0.135E-01
> >  -0.431  0.235E-01  0.273E-02  0.900E-02  0.118E-01
> >  -0.381  0.259E-01  0.308E-02  0.110E-01  0.118E-01
> >  -0.331  0.290E-01  0.359E-02  0.126E-01  0.127E-01
> >  -0.281  0.315E-01  0.409E-02  0.138E-01  0.136E-01
> >  -0.231  0.326E-01  0.451E-02  0.146E-01  0.136E-01
> >  -0.181  0.324E-01  0.483E-02  0.150E-01  0.126E-01
> >  -0.131  0.311E-01  0.513E-02  0.153E-01  0.107E-01
> >  -0.081  0.295E-01  0.545E-02  0.158E-01  0.827E-02
> >  -0.031  0.281E-01  0.579E-02  0.164E-01  0.590E-02
> >   0.019  0.270E-01  0.611E-02  0.169E-01  0.398E-02
> >   0.069  0.262E-01  0.633E-02  0.172E-01  0.276E-02
> >   0.119  0.256E-01  0.642E-02  0.168E-01  0.238E-02
> >   0.169  0.253E-01  0.642E-02  0.160E-01  0.288E-02
> >   0.219  0.254E-01  0.642E-02  0.148E-01  0.421E-02
> >   0.269  0.264E-01  0.649E-02  0.137E-01  0.622E-02
> >   0.319  0.284E-01  0.664E-02  0.131E-01  0.866E-02
> >   0.369  0.309E-01  0.680E-02  0.130E-01  0.111E-01
> >   0.419  0.332E-01  0.682E-02  0.133E-01  0.131E-01
> >   0.469  0.342E-01  0.654E-02  0.134E-01  0.142E-01
> >   0.519  0.332E-01  0.589E-02  0.131E-01  0.142E-01
> >   0.569  0.298E-01  0.493E-02  0.118E-01  0.131E-01
> >   0.619  0.245E-01  0.379E-02  0.973E-02  0.110E-01
> >   0.669  0.182E-01  0.268E-02  0.708E-02  0.844E-02
> >   0.719  0.120E-01  0.176E-02  0.437E-02  0.586E-02
> >   0.769  0.687E-02  0.112E-02  0.214E-02  0.361E-02
> >   0.819  0.360E-02  0.780E-03  0.883E-03  0.194E-02
> >   0.869  0.257E-02  0.703E-03  0.982E-03  0.889E-03
> >   0.919  0.384E-02  0.820E-03  0.260E-02  0.419E-03
> >   0.969  0.707E-02  0.107E-02  0.561E-02  0.394E-03
> >   1.019  0.116E-01  0.138E-02  0.955E-02  0.648E-03
> >   1.069  0.164E-01  0.170E-02  0.137E-01  0.102E-02
> >   1.119  0.204E-01  0.197E-02  0.171E-01  0.138E-02
> >   1.169  0.228E-01  0.215E-02  0.190E-01  0.165E-02
> >   1.219  0.231E-01  0.224E-02  0.190E-01  0.184E-02
> >   1.269  0.217E-01  0.229E-02  0.174E-01  0.202E-02
> >   1.319  0.193E-01  0.237E-02  0.147E-01  0.226E-02
> >   1.369  0.169E-01  0.255E-02  0.117E-01  0.265E-02
> >   1.419  0.152E-01  0.282E-02  0.924E-02  0.315E-02
> >   1.469  0.143E-01  0.312E-02  0.752E-02  0.368E-02
> >   1.519  0.139E-01  0.335E-02  0.653E-02  0.406E-02
> >   1.569  0.135E-01  0.338E-02  0.595E-02  0.417E-02
> >   1.619  0.125E-01  0.316E-02  0.545E-02  0.393E-02
> >   1.669  0.109E-01  0.269E-02  0.480E-02  0.339E-02
> >   1.719  0.875E-02  0.208E-02  0.399E-02  0.268E-02
> >   1.769  0.652E-02  0.145E-02  0.311E-02  0.197E-02
> >   1.819  0.460E-02  0.895E-03  0.232E-02  0.139E-02
> >   1.869  0.325E-02  0.499E-03  0.173E-02  0.102E-02
> >   1.919  0.254E-02  0.276E-03  0.141E-02  0.858E-03
> >   1.969  0.239E-02  0.208E-03  0.132E-02  0.867E-03
> >   2.019  0.268E-02  0.270E-03  0.138E-02  0.103E-02
> >   2.069  0.335E-02  0.450E-03  0.154E-02  0.136E-02
> >   2.119  0.445E-02  0.764E-03  0.172E-02  0.197E-02
> >   2.169  0.614E-02  0.125E-02  0.193E-02  0.295E-02
> >   2.219  0.855E-02  0.195E-02  0.219E-02  0.440E-02
> >   2.269  0.117E-01  0.286E-02  0.253E-02  0.630E-02
> >   2.319  0.153E-01  0.389E-02  0.296E-02  0.846E-02
> >   2.369  0.188E-01  0.484E-02  0.343E-02  0.106E-01
> >   2.419  0.215E-01  0.542E-02  0.386E-02  0.122E-01
> >   2.469  0.225E-01  0.526E-02  0.415E-02  0.131E-01
> >   2.519  0.210E-01  0.388E-02  0.418E-02  0.129E-01
> >   2.569  0.164E-01  0.725E-03  0.394E-02  0.118E-01
> >   2.619  0.851E-02 -0.487E-02  0.342E-02  0.995E-02
> >   2.669 -0.290E-02 -0.134E-01  0.272E-02  0.782E-02
> >   2.719 -0.172E-01 -0.249E-01  0.193E-02  0.575E-02
> >   2.769 -0.322E-01 -0.374E-01  0.116E-02  0.398E-02
> >   2.819 -0.428E-01 -0.460E-01  0.530E-03  0.261E-02
> >   2.869 -0.396E-01 -0.415E-01  0.197E-03  0.166E-02
> >   2.919 -0.896E-02 -0.105E-01  0.364E-03  0.113E-02
> >   2.969  0.644E-01  0.620E-01  0.130E-02  0.110E-02
> >   3.019  0.192E+00  0.187E+00  0.329E-02  0.179E-02
> >   3.069  0.375E+00  0.365E+00  0.650E-02  0.362E-02
> >   3.119  0.598E+00  0.580E+00  0.108E-01  0.728E-02
> >   3.169  0.828E+00  0.799E+00  0.159E-01  0.137E-01
> >   3.219  0.102E+01  0.979E+00  0.210E-01  0.242E-01
> >   3.269  0.115E+01  0.108E+01  0.251E-01  0.396E-01
> >   3.319  0.117E+01  0.108E+01  0.278E-01  0.605E-01
> >   3.369  0.110E+01  0.982E+00  0.285E-01  0.860E-01
> >   3.419  0.949E+00  0.808E+00  0.275E-01  0.114E+00
> >   3.469  0.766E+00  0.599E+00  0.255E-01  0.141E+00
> >   3.519  0.588E+00  0.398E+00  0.234E-01  0.166E+00
> >   3.569  0.444E+00  0.233E+00  0.220E-01  0.188E+00
> >   3.619  0.349E+00  0.118E+00  0.225E-01  0.209E+00
> >   3.669  0.306E+00  0.511E-01  0.256E-01  0.230E+00
> >   3.719  0.305E+00  0.210E-01  0.316E-01  0.252E+00
> >   3.769  0.330E+00  0.140E-01  0.404E-01  0.275E+00
> >   3.819  0.364E+00  0.182E-01  0.509E-01  0.295E+00
> >   3.869  0.393E+00  0.255E-01  0.615E-01  0.306E+00
> >   3.919  0.408E+00  0.318E-01  0.701E-01  0.306E+00
> >   3.969  0.406E+00  0.356E-01  0.750E-01  0.296E+00
> >   4.019  0.389E+00  0.371E-01  0.749E-01  0.277E+00
> >   4.069  0.361E+00  0.374E-01  0.697E-01  0.254E+00
> >   4.119  0.329E+00  0.373E-01  0.599E-01  0.232E+00
> >   4.169  0.299E+00  0.377E-01  0.463E-01  0.215E+00
> >   4.219  0.278E+00  0.393E-01  0.294E-01  0.209E+00
> >   4.269  0.271E+00  0.425E-01  0.102E-01  0.218E+00
> >   4.319  0.283E+00  0.474E-01 -0.748E-02  0.243E+00
> >   4.369  0.321E+00  0.532E-01 -0.116E-01  0.279E+00
> >   4.419  0.398E+00  0.583E-01  0.228E-01  0.317E+00
> >   4.469  0.541E+00  0.610E-01  0.135E+00  0.344E+00
> >   4.519  0.787E+00  0.598E-01  0.372E+00  0.355E+00
> >   4.569  0.117E+01  0.547E-01  0.766E+00  0.352E+00
> >   4.619  0.171E+01  0.466E-01  0.131E+01  0.352E+00
> >   4.669  0.237E+01  0.378E-01  0.194E+01  0.384E+00
> >   4.719  0.306E+01  0.308E-01  0.255E+01  0.487E+00
> >   4.769  0.370E+01  0.276E-01  0.298E+01  0.692E+00
> >   4.819  0.419E+01  0.290E-01  0.314E+01  0.102E+01
> >   4.869  0.447E+01  0.348E-01  0.299E+01  0.145E+01
> >   4.919  0.457E+01  0.433E-01  0.260E+01  0.193E+01
> >   4.969  0.453E+01  0.522E-01  0.210E+01  0.238E+01
> >   5.019  0.441E+01  0.594E-01  0.165E+01  0.270E+01
> >   5.069  0.425E+01  0.633E-01  0.137E+01  0.282E+01
> >   5.119  0.406E+01  0.641E-01  0.129E+01  0.270E+01
> >   5.169  0.379E+01  0.633E-01  0.136E+01  0.237E+01
> >   5.219  0.345E+01  0.641E-01  0.148E+01  0.191E+01
> >   5.269  0.303E+01  0.698E-01  0.155E+01  0.142E+01
> >   5.319  0.256E+01  0.832E-01  0.149E+01  0.982E+00
> >   5.369  0.208E+01  0.106E+00  0.132E+01  0.658E+00
> >   5.419  0.165E+01  0.139E+00  0.105E+01  0.454E+00
> >   5.469  0.129E+01  0.180E+00  0.767E+00  0.348E+00
> >   5.519  0.104E+01  0.226E+00  0.507E+00  0.307E+00
> >   5.569  0.881E+00  0.274E+00  0.307E+00  0.300E+00
> >   5.619  0.800E+00  0.318E+00  0.174E+00  0.308E+00
> >   5.669  0.770E+00  0.353E+00  0.959E-01  0.321E+00
> >   5.719  0.767E+00  0.375E+00  0.553E-01  0.337E+00
> >   5.769  0.766E+00  0.379E+00  0.350E-01  0.352E+00
> >   5.819  0.751E+00  0.366E+00  0.235E-01  0.362E+00
> >   5.869  0.711E+00  0.336E+00  0.153E-01  0.360E+00
> >   5.919  0.640E+00  0.292E+00  0.839E-02  0.340E+00
> >   5.969  0.543E+00  0.238E+00  0.292E-02  0.301E+00
> >   6.019  0.426E+00  0.181E+00 -0.865E-03  0.246E+00
> >   6.069  0.304E+00  0.125E+00 -0.297E-02  0.182E+00
> >   6.119  0.191E+00  0.757E-01 -0.373E-02  0.119E+00
> >   6.169  0.980E-01  0.369E-01 -0.361E-02  0.647E-01
> >   6.219  0.315E-01  0.101E-01 -0.305E-02  0.244E-01
> >   6.269 -0.846E-02 -0.536E-02 -0.235E-02 -0.753E-03
> >   6.319 -0.266E-01 -0.119E-01 -0.168E-02 -0.130E-01
> >   6.369 -0.299E-01 -0.127E-01 -0.113E-02 -0.161E-01
> >   6.419 -0.254E-01 -0.105E-01 -0.714E-03 -0.142E-01
> >   6.469 -0.183E-01 -0.743E-02 -0.424E-03 -0.105E-01
> >   6.519 -0.117E-01 -0.467E-02 -0.236E-03 -0.676E-02
> >   6.569 -0.670E-02 -0.265E-02 -0.122E-03 -0.392E-02
> >   6.619 -0.350E-02 -0.137E-02 -0.595E-04 -0.207E-02
> >   6.669 -0.168E-02 -0.653E-03 -0.269E-04 -0.998E-03
> >   6.719 -0.740E-03 -0.286E-03 -0.114E-04 -0.443E-03
> >   6.769 -0.302E-03 -0.116E-03 -0.446E-05 -0.181E-03
> >   6.819 -0.114E-03 -0.433E-04 -0.163E-05 -0.687E-04
> >
> >
> >
> > --
> > BEST REGARDS,
> > RAJKAMAL.A.
> > RS,(SRM UNIV).
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cantele at spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
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> ------------------------------
>
> Message: 2
> Date: Wed, 22 Jul 2015 16:58:07 +0530
> From: Amreen Bano <banoamreen.7 at gmail.com>
> Subject: Re: [Pw_forum] Raman Spectra
> To: pw_forum at pwscf.org
> Message-ID:
>         <CA+VtDcM+T+9mO090xZ5OGNurA=
> Wwa+YTK7u8OTCJ8FmZDLxJDA at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear All,
>
>        I am working on optical properties of  perovskites. I have
> determined graphical behavior of refractive index, extinction coefficient,
> reflectivity, energy loss function as a function of frequency. when I move
> to absorption coefficient, it needs specific wavelength [image: extinction
> absorption coefficient equation]. Can anyone guide me in this path. I just
> want to know how to take the value of wavelength in the expression.
> Thanks in advance.
>
> On Mon, Jun 15, 2015 at 4:55 PM, Amreen Bano <banoamreen.7 at gmail.com>
> wrote:
>
> > Respected Sir/Mam,
> > I am working on optical properties.
> > I have run dynmat.x file and obtained the output below:
> >
> > # mode   [cm-1]    [THz]      IR          Raman   depol.fact
> >     1   -487.60  -14.6178   37.7287       277.8609    0.6461
> >     2     -0.00   -0.0000    0.0000    334597.4170    0.7437
> >     3     -0.00   -0.0000    0.0000      8113.2975    0.7291
> >     4     -0.00   -0.0000    0.0000     25779.9020    0.7455
> >     5      0.00    0.0000    0.0000      6417.8442    0.6634
> >     6      0.00    0.0000    0.0000       171.7054    0.6246
> >     7      0.00    0.0000    0.0000     29050.2808    0.7489
> >     8     56.80    1.7028    4.4068    273118.7875    0.7446
> >     9    160.49    4.8115   11.3630     55305.2885    0.7395
> >    10    223.34    6.6954    3.8373     91527.1127    0.7438
> >    11    327.82    9.8277    2.9918     21597.6373    0.7373
> >    12    351.66   10.5424    1.9769   1081889.8225    0.7431
> >    13    555.84   16.6637    3.8963     13013.8834    0.2450
> >    14    748.23   22.4315    9.1009      3164.2275    0.1576
> >    15    790.74   23.7059    5.1725       764.0895    0.5078.
> > With the 2nd and 5th column i can form raman spectra, but output contains
> > very few values which is giving abnormal plot.
> > how can i plot a correct and smooth plot for raman spectra.
> > please suggest me the correct path.
> >
> > --
> > Amreen Bano
> > Department of Physics,
> > Barkatullah University,
> > Bhopal-462 026
> > INDIA
> > +91-9993515955
> > banoamreen.7 at gmail.com
> >
>
>
>
> --
> Amreen Bano
> Department of Physics,
> Barkatullah University,
> Bhopal-462 026
> INDIA
> +91-7805081167
> banoamreen.7 at gmail.com
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> ------------------------------
>
> Message: 3
> Date: Wed, 22 Jul 2015 23:43:34 +0430
> From: ashkan shekaari <shekaari at gmail.com>
> Subject: [Pw_forum] (no subject)
> To: pw_forum <pw_forum at pwscf.org>
> Message-ID:
>         <
> CAGchC0vGUtfRqs2MEOVNAFScJMC+M93SxRAigVXbCPY7AQF0Cw at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear we users
> If I import van der Waals correction grimme dftd2 to relaxation of a
> system, get relaxed position, then run a scf calculation without this
> correction and then run a phonon calculation, is it a right calculation?
> Or I have to consider the correction for all calculations?
>
> Kind regards
> Ashkan Shekaari
> Tell: +98 933 459 7122; +98 921 346 7384
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> ------------------------------
>
> Message: 4
> Date: Thu, 23 Jul 2015 08:05:03 +0200
> From: Paolo Giannozzi <p.giannozzi at gmail.com>
> Subject: Re: [Pw_forum] (no subject)
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID:
>         <CAPMgbCsLcsd=
> CH1F7oc4P9wJZnQuY-7dR_FUunxQATFmFi1OHQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> On Wed, Jul 22, 2015 at 9:13 PM, ashkan shekaari <shekaari at gmail.com>
> wrote:
>
> > If I import van der Waals correction grimme dftd2 to relaxation of a
> > system, get relaxed position, then run a scf calculation without this
> > correction and then run a phonon calculation, is it a right calculation?
> >
> no. More exactly: it is a "right" calculation, performed on a structure
> that is not the equilibrium one, so phonons are not correct
>
> Paolo
>
> > Or I have to consider the correction for all calculations?
> >
> > Kind regards
> > Ashkan Shekaari
> > Tell: +98 933 459 7122; +98 921 346 7384
> >
> > _______________________________________________
> > 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
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> _______________________________________________
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> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 96, Issue 22
> ****************************************
>



-- 
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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