[Pw_forum] Pw_forum Digest, Vol 96, Issue 22
Giovanni Cantele
giovanni.cantele at spin.cnr.it
Tue Jul 28 22:35:35 CEST 2015
it is not very efficient to send e-mails with subject “Re: [Pw_forum] Pw_forum Digest, Vol 96, Issue 22”, it would be much better to reply to
messages of an already opened thread or to write a message with a subject inherent to the topic one would like to discuss about.
This being said, I cannot really understand your problem. If you want to look at the changes of the Li 2s state, just look at the projfwc.x output
files named as *_atm#*(Li)_wfc#1(s)
Beware, this IS NOT the Li 1s state, but the projection on the wfc #1, which is an s state! What is the wfc #1 is seen in the stdout file of projwfc.x,
after the lines:
Calling projwave ....
Atomic states used for projection
(read from pseudopotential files):
So, if you read for example (taken from an example I have, nothing to do with Li!)
state # 1: atom 1 (Au ), wfc 1 (l=2 m= 1)
this means that you will find a file *_atm#1(Au)_wfc#1(d) that corresponds to the projections on the d orbitals of the 1st Au atom. Similarly,
a line like
state # 55: atom 7 (S ), wfc 1 (l=0 m= 1)
means that you will find a file *_atm#55(S)_wfc#1(s) that corresponds to the projection onto the s orbital of the 55th S atom.
Giovanni
> On 28 Jul 2015, at 19:03, Raj kamal <rajkamalloyola at gmail.com> wrote:
>
> 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
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> > -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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>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
> End of Pw_forum Digest, Vol 96, Issue 22
> ****************************************
>
>
>
> --
> Best regards,
> Rajkamal.A.
> Research Scholar,(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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