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Full dielectric tensor


Chronological Thread 
  • From: Stephane BECU <stephane.becu@st.com>
  • To: <forum@abinit.org>
  • Subject: Full dielectric tensor
  • Date: Mon, 13 Mar 2006 17:18:12 +0100
  • Importance: Normal



-----Original Message-----
From: stephane becu [mailto:stephane.becu@st.com]
Sent: Monday, March 13, 2006 2:11 PM
To: 'forum@abinit.org'
Subject: Full dielectric tensor


Good afternoon,

Do you know if it is possible to calculate the non-linear coefficients of
the full dielectric tensor? I have succeeded in calculating the non-linear
optical coefficients but it is for the maximum frequency of 10 Ha (like it
is shown in the "lesson on static non-linear properties" of the abinit
tutorials).

Thanks

Stéphane Bécu

-----Original Message-----
From: stephane becu [mailto:stephane.becu@st.com]
Sent: Monday, March 13, 2006 11:26 AM
To: 'forum@abinit.org'
Subject: RE: Re: [abinit-forum] Convergence worse with higher cutoff on
CaFeO2,5.


Dear all,

I was wondering what the temperature was, when performing
frequency-dependent dielectric tensors calculations. Is there a temperature
by default? Whatis it? It it possible to make the calculations at different
temperatures?

Thanks in advance for yoour help,

Stéphane Bécu

-----Original Message-----
From: eibl@ill.fr [mailto:eibl@ill.fr]
Sent: Monday, March 13, 2006 11:13 AM
To: forum@abinit.org
Subject: Re: Re: [abinit-forum] Convergence worse with higher cutoff on
CaFeO2,5.


Good Morning!

Thank you very much for your advices Xavier and Pierre-Matthieu. I have
incorporated them into new Simulations and want to give you a short summary
of the results.

Pierre-Matthieu suggested to change the mixing scheme, increasing the number
of kpoints and use the the iprcell option with value 44. The simulation was
aimed at optimizing the cell volume (optcell 1) and reached the dilatmx
limit of 2.0 at the end of the 7th Broyden step after jumping wildly through
the energy surface. ecut was 15. [PMA]

Xavier suggested increasing the energy cutoff or using the abinit PAW
functionality. Using these tip I started a optcell 1 simulation with an ecut
of 30. The simulation is keeping the cell volume close to the original
values, though it jumps through the energy surface back and forth, too. The
maximum forces are high. [XG]

In the meantime one geometry optimisation with an ecut of 8 has converged
with maximum forces <10exp-5

I will include data of the new attempts.


[PMA]
____________________________________________________________________________
____


optcell 1
ionmov 2
ntime 180
dilatmx 2.
ecutsm 0.5
iscf 5
iprcell 44

acell 5.43000000000000 14.77400000000000 5.60300000000000 angstroms

rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of atomic types
ntypat 3
znucl 8 20 26

#Definition of the atoms
natom 36
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3
3 xred
0.23718000000000 0.01582000000000 0.26282000000000
0.26282000000000 0.98418000000000 0.76282000000000
0.76282000000000 0.51582000000000 0.73718000000000
0.73718000000000 0.48418000000000 0.23718000000000
0.76282000000000 0.98418000000000 0.73718000000000
0.73718000000000 0.01582000000000 0.23718000000000
0.23718000000000 0.48418000000000 0.26282000000000
0.26282000000000 0.51582000000000 0.76282000000000
0.02438000000000 0.14062000000000 0.92738000000000
0.47562000000000 0.85938000000000 0.42738000000000
0.97562000000000 0.64062000000000 0.07262000000000
0.52438000000000 0.35938000000000 0.57262000000000
0.97562000000000 0.85938000000000 0.07262000000000
0.52438000000000 0.14062000000000 0.57262000000000
0.02438000000000 0.35938000000000 0.92738000000000
0.47562000000000 0.64062000000000 0.42738000000000
0.09769000000000 0.25000000000000 0.37463000000000
0.40231000000000 0.75000000000000 0.87463000000000
0.90231000000000 0.75000000000000 0.62537000000000
0.59769000000000 0.25000000000000 0.12537000000000
0.98092000000000 0.10790000000000 0.52300000000000
0.51908000000000 0.89210000000000 0.02300000000000
0.01908000000000 0.60790000000000 0.47700000000000
0.48092000000000 0.39210000000000 0.97700000000000
0.01908000000000 0.89210000000000 0.47700000000000
0.48092000000000 0.10790000000000 0.97700000000000
0.98092000000000 0.39210000000000 0.52300000000000
0.51908000000000 0.60790000000000 0.02300000000000
0.50000000000000 0.00000000000000 0.50000000000000
0.00000000000000 0.00000000000000 0.00000000000000
0.50000000000000 0.50000000000000 0.50000000000000
0.00000000000000 0.50000000000000 0.00000000000000
0.44594000000000 0.25000000000000 0.43383000000000
0.05406000000000 0.75000000000000 0.93383000000000
0.55406000000000 0.75000000000000 0.56617000000000
0.94594000000000 0.25000000000000 0.06617000000000

#Definition of the planewaves basis set
ecut 15.0

#Definition of the k-point grid
kptopt 1
ngkpt 2 1 2
nshiftk 1
shiftk 0.0 0.0 0.5

nstep 20
tolmxf 5.0d-5
toldff 5.0d-6

diemac 20
strprecon 0.1

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ETOT 18 -467.89439140064 1.990E+00 6.041E-02 6.569E+04 3.637E-01
7.871E-01
ETOT 19 -465.21835997897 2.676E+00 6.796E-02 1.215E+05 2.101E-01
9.972E-01
ETOT 20 -457.68813882353 7.530E+00 8.974E-02 2.950E+05 4.059E-01
1.183E+00
ETOT 1 -408.01903197313 -4.080E+02 7.110E-01 1.132E+06 2.687E+00
3.870E+00
ETOT 2 -449.13926286854 -4.112E+01 8.515E-02 6.269E+05 1.969E+00
3.092E+00
ETOT 3 -454.17802496480 -5.039E+00 1.937E-01 5.653E+05 7.805E-01
2.924E+00
ETOT 4 -455.54063568565 -1.363E+00 2.336E-02 5.275E+05 4.009E-01
3.029E+00
ETOT 5 -464.85130094096 -9.311E+00 5.649E-02 1.232E+05 2.860E+00
7.345E-01
ETOT 6 -462.40261388296 2.449E+00 6.493E-02 1.346E+05 5.791E-01
5.071E-01
ETOT 7 -463.13498144976 -7.324E-01 6.185E-03 1.222E+05 6.382E-01
9.302E-01
ETOT 8 -461.80286666534 1.332E+00 1.380E-02 1.374E+05 3.649E-01
5.686E-01
ETOT 9 -463.55029649970 -1.747E+00 2.927E-03 1.197E+05 8.390E-01
1.311E+00
ETOT 10 -462.83848321955 7.118E-01 2.091E-03 1.216E+05 3.024E-01
1.008E+00
ETOT 11 -468.55637236543 -5.718E+00 1.564E-02 1.390E+05 8.776E-01
1.429E+00
ETOT 12 -470.29622859342 -1.740E+00 1.510E-02 1.097E+05 3.855E-01
1.160E+00
ETOT 13 -468.19158230541 2.105E+00 3.441E-02 1.590E+05 3.037E-01
1.463E+00
ETOT 14 -469.87065698992 -1.679E+00 4.064E-03 1.183E+05 2.559E-01
1.208E+00
ETOT 15 -465.86707610242 4.004E+00 1.424E-02 2.340E+05 5.431E-01
1.751E+00
ETOT 16 -468.93186939708 -3.065E+00 4.491E-03 1.508E+05 3.892E-01
1.362E+00
ETOT 17 -458.92792155053 1.000E+01 2.841E-02 3.974E+05 8.303E-01
2.192E+00
ETOT 18 -468.20620767441 -9.278E+00 1.229E-02 1.803E+05 6.587E-01
1.533E+00
ETOT 19 -469.37587137570 -1.170E+00 4.797E-03 1.374E+05 2.406E-01
1.293E+00
ETOT 20 -470.46227462515 -1.086E+00 4.104E-03 9.907E+04 2.361E-01
1.057E+00
____________________________________________________________________________
____




[XG]
____________________________________________________________________________
___
optcell 1
ionmov 2
ntime 180
dilatmx 2.
ecutsm 0.5
iscf 3


acell 5.43000000000000 14.77400000000000 5.60300000000000 angstroms

rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of atomic types
ntypat 3
znucl 8 20 26

#Definition of the atoms
natom 36
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3
3 xred
0.23718000000000 0.01582000000000 0.26282000000000
0.26282000000000 0.98418000000000 0.76282000000000
0.76282000000000 0.51582000000000 0.73718000000000
0.73718000000000 0.48418000000000 0.23718000000000
0.76282000000000 0.98418000000000 0.73718000000000
0.73718000000000 0.01582000000000 0.23718000000000
0.23718000000000 0.48418000000000 0.26282000000000
0.26282000000000 0.51582000000000 0.76282000000000
0.02438000000000 0.14062000000000 0.92738000000000
0.47562000000000 0.85938000000000 0.42738000000000
0.97562000000000 0.64062000000000 0.07262000000000
0.52438000000000 0.35938000000000 0.57262000000000
0.97562000000000 0.85938000000000 0.07262000000000
0.52438000000000 0.14062000000000 0.57262000000000
0.02438000000000 0.35938000000000 0.92738000000000
0.47562000000000 0.64062000000000 0.42738000000000
0.09769000000000 0.25000000000000 0.37463000000000
0.40231000000000 0.75000000000000 0.87463000000000
0.90231000000000 0.75000000000000 0.62537000000000
0.59769000000000 0.25000000000000 0.12537000000000
0.98092000000000 0.10790000000000 0.52300000000000
0.51908000000000 0.89210000000000 0.02300000000000
0.01908000000000 0.60790000000000 0.47700000000000
0.48092000000000 0.39210000000000 0.97700000000000
0.01908000000000 0.89210000000000 0.47700000000000
0.48092000000000 0.10790000000000 0.97700000000000
0.98092000000000 0.39210000000000 0.52300000000000
0.51908000000000 0.60790000000000 0.02300000000000
0.50000000000000 0.00000000000000 0.50000000000000
0.00000000000000 0.00000000000000 0.00000000000000
0.50000000000000 0.50000000000000 0.50000000000000
0.00000000000000 0.50000000000000 0.00000000000000
0.44594000000000 0.25000000000000 0.43383000000000
0.05406000000000 0.75000000000000 0.93383000000000
0.55406000000000 0.75000000000000 0.56617000000000
0.94594000000000 0.25000000000000 0.06617000000000

#Definition of the planewaves basis set
ecut 30.0

#Definition of the k-point grid
kptopt 1
ngkpt 2 1 2
nshiftk 1
shiftk 0.0 0.0 0.5

#Definition of the SCF Procedure
nstep 20

tolmxf 5.0d-5
toldff 5.0d-6

diemac 20
strprecon 0.1

- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
- -
ETOT 1 -458.51791999062 -4.585E+02 1.175E+00 1.601E+05 4.457E-01
4.457E-01
ETOT 2 -480.11436671954 -2.160E+01 1.229E+00 2.594E+05 7.642E-01
3.185E-01
ETOT 3 -486.59770701976 -6.483E+00 3.924E-01 1.167E+05 2.189E-01
2.810E-01
ETOT 4 -486.55029327490 4.741E-02 3.340E-01 7.532E+04 5.253E-01
2.902E-01
ETOT 5 -487.37087950994 -8.206E-01 1.044E-01 1.601E+05 1.087E+00
7.965E-01
ETOT 6 -489.33005997060 -1.959E+00 2.012E-01 3.992E+04 1.216E+00
4.191E-01
ETOT 7 -488.76571634177 5.643E-01 1.279E-02 8.719E+04 9.852E-01
5.661E-01
ETOT 8 -490.06466336539 -1.299E+00 6.148E-02 1.359E+04 3.609E-01
2.052E-01
ETOT 9 -486.14620946104 3.918E+00 4.377E-02 3.227E+05 1.299E+00
1.094E+00
ETOT 10 -490.34516027827 -4.199E+00 2.435E-02 1.188E+02 1.085E+00
1.541E-02
ETOT 11 -490.35192626268 -6.766E-03 7.680E-03 6.100E+03 1.522E-01
1.432E-01
ETOT 12 -490.40281894898 -5.089E-02 5.954E-03 5.827E+03 2.527E-02
1.375E-01
ETOT 13 -484.49387418088 5.909E+00 1.654E-02 4.852E+05 1.500E+00
1.363E+00
ETOT 14 -490.51178942629 -6.018E+00 3.342E-03 4.975E+02 1.333E+00
2.920E-02
ETOT 15 -490.46889741285 4.289E-02 1.222E-02 2.859E+03 8.870E-02
5.950E-02
ETOT 16 -490.54668308554 -7.779E-02 3.851E-03 3.468E+03 5.123E-02
1.081E-01
ETOT 17 -485.24905543540 5.298E+00 1.654E-02 4.287E+05 1.397E+00
1.289E+00
ETOT 18 -490.60476638128 -5.356E+00 6.202E-03 1.329E+02 1.283E+00
1.421E-02
ETOT 19 -490.56960385773 3.516E-02 8.219E-03 2.711E+03 8.103E-02
7.489E-02
ETOT 20 -490.62814957984 -5.855E-02 2.079E-03 5.875E+02 4.228E-02
4.184E-02
ETOT 1 -489.68350338628 -4.897E+02 2.926E-02 1.036E+05 7.505E-01
7.831E-01
ETOT 2 -475.34835273699 1.434E+01 8.744E-02 1.272E+06 3.159E+00
2.376E+00
ETOT 3 -490.40683767150 -1.506E+01 1.229E-02 5.546E+03 2.229E+00
1.471E-01
ETOT 4 -490.19600967334 2.108E-01 1.802E-02 1.615E+04 3.510E-01
2.039E-01
ETOT 5 -490.51981364055 -3.238E-01 7.159E-03 1.172E+04 5.200E-02
1.978E-01
ETOT 6 -483.31223794897 7.208E+00 2.917E-03 6.199E+05 1.789E+00
1.591E+00
ETOT 7 -490.55247137653 -7.240E+00 7.033E-03 7.390E+03 1.748E+00
1.563E-01
ETOT 8 -490.52271676729 2.975E-02 2.907E-03 1.090E+04 2.579E-02
1.821E-01
ETOT 9 -483.69444132811 6.828E+00 2.408E-03 5.747E+05 1.710E+00
1.527E+00
ETOT 10 -490.55595746674 -6.862E+00 4.017E-03 2.502E+03 1.566E+00
3.826E-02
ETOT 11 -490.03230352473 5.237E-01 3.501E-03 3.628E+04 2.916E-01
3.298E-01
ETOT 12 -485.68361975805 4.349E+00 1.677E-03 4.053E+05 1.604E+00
1.274E+00
ETOT 13 -489.31467373669 -3.631E+00 4.045E-03 2.857E+04 1.371E+00
9.645E-02
ETOT 14 -486.05219852188 3.262E+00 3.022E-02 2.509E+05 8.271E-01
9.235E-01
ETOT 15 -482.14513061571 3.907E+00 3.743E-02 6.327E+05 2.491E+00
1.567E+00
ETOT 16 -483.83245561874 -1.687E+00 4.825E-02 1.390E+05 1.627E+00
2.201E-01
ETOT 17 -479.18129307978 4.651E+00 1.310E-01 7.156E+05 1.646E+00
1.706E+00
ETOT 18 -481.28347023142 -2.102E+00 1.017E-01 5.694E+05 3.156E+00
1.451E+00
ETOT 19 -481.11306263660 1.704E-01 5.872E-02 1.968E+05 1.514E+00
2.393E-01
ETOT 20 -480.23205209649 8.810E-01 9.331E-02 6.777E+05 1.613E+00
1.677E+00
ETOT 1 -184.87027308755 -1.849E+02 1.163E+00 3.545E+07 1.421E+01
1.254E+01
ETOT 2 -397.93180606062 -2.131E+02 2.577E+00 7.540E+06 1.829E+01
5.757E+00
ETOT 3 -393.11098501470 4.821E+00 2.278E+00 7.264E+06 1.226E+00
5.892E+00
ETOT 4 -462.31796708258 -6.921E+01 2.919E+00 4.039E+05 7.233E+00
1.341E+00
ETOT 5 -445.03846003163 1.728E+01 2.489E+00 1.750E+06 1.455E+00
2.796E+00
ETOT 6 -443.31071759954 1.728E+00 6.056E-01 2.251E+06 5.343E-01
2.362E+00
ETOT 7 -456.98673275515 -1.368E+01 1.691E+00 1.446E+06 4.428E+00
2.066E+00
ETOT 8 -464.07778187383 -7.091E+00 4.351E-01 9.697E+05 5.502E-01
1.516E+00
ETOT 9 -396.69998794014 6.738E+01 2.751E+00 2.698E+06 4.514E+00
2.998E+00
ETOT 10 -463.38500508107 -6.669E+01 1.135E+00 8.153E+05 1.154E+00
1.843E+00
ETOT 11 -453.78823082963 9.597E+00 1.513E+00 1.593E+06 4.255E+00
2.411E+00
ETOT 12 -464.80047435279 -1.101E+01 4.620E-01 6.893E+05 1.542E+00
1.108E+00
ETOT 13 -431.07112287661 3.373E+01 1.689E+00 1.417E+06 3.123E+00
2.253E+00
ETOT 14 -474.62328513106 -4.355E+01 6.759E-01 6.381E+05 7.152E-01
1.655E+00
ETOT 15 -455.49538083085 1.913E+01 1.034E+00 2.134E+06 4.771E+00
3.116E+00
ETOT 16 -469.23466538595 -1.374E+01 4.141E-01 1.123E+06 1.348E+00
1.768E+00
ETOT 17 -401.92041274069 6.731E+01 2.042E+00 4.193E+06 6.602E+00
4.834E+00
ETOT 18 -460.82764200802 -5.891E+01 5.223E-01 1.568E+06 2.284E+00
2.551E+00
ETOT 19 -443.50140064838 1.733E+01 1.793E+00 2.223E+06 5.763E+00
3.212E+00
ETOT 20 -457.60480578927 -1.410E+01 6.499E-01 1.907E+06 6.149E-01
2.597E+00
ETOT 1 -250.09453116807 -2.501E+02 5.242E+05 2.309E+07 1.401E+01
1.141E+01
ETOT 2 -403.17709055431 -1.531E+02 1.958E+04 6.530E+06 1.700E+01
5.584E+00
ETOT 3 -450.07301922102 -4.690E+01 2.629E+03 2.060E+06 3.215E+00
2.369E+00
ETOT 4 -335.35738631436 1.147E+02 9.196E+03 1.183E+07 1.044E+01
8.071E+00
ETOT 5 -418.40300988340 -8.305E+01 4.312E+02 4.844E+06 2.758E+00
5.314E+00
ETOT 6 -414.06100604835 4.342E+00 2.151E+02 5.817E+06 1.086E+01
5.546E+00
ETOT 7 -426.86762697518 -1.281E+01 1.486E+01 5.140E+06 1.373E+00
4.174E+00
ETOT 8 -398.08722918255 2.878E+01 6.778E+01 5.168E+06 9.958E+00
5.785E+00
ETOT 9 -458.10009091642 -6.001E+01 5.849E+00 1.913E+06 2.390E+00
3.395E+00
ETOT 10 -430.40900461920 2.769E+01 1.818E+00 4.529E+06 7.792E+00
4.397E+00
ETOT 11 -438.08828211370 -7.679E+00 4.903E-01 3.689E+06 4.942E-01
3.995E+00
ETOT 12 -361.47881431688 7.661E+01 1.239E+00 8.387E+06 1.146E+01
7.463E+00
ETOT 13 -415.44707077071 -5.397E+01 1.865E+00 5.195E+06 2.146E+00
5.317E+00
ETOT 14 -357.53482785436 5.791E+01 2.418E+00 1.017E+07 1.261E+01
7.297E+00
ETOT 15 -399.54004580420 -4.201E+01 1.210E+00 6.732E+06 1.323E+00
5.974E+00
ETOT 16 -395.70826970980 3.832E+00 2.385E+00 7.196E+06 1.237E+01
6.398E+00
ETOT 17 -415.02577854834 -1.932E+01 9.369E-01 5.673E+06 1.081E+00
5.317E+00
ETOT 18 -398.38507229863 1.664E+01 2.267E+00 6.721E+06 1.112E+01
5.803E+00
ETOT 19 -413.77588046627 -1.539E+01 7.215E-01 5.724E+06 1.133E+00
5.586E+00
ETOT 20 -372.40676922560 4.137E+01 3.318E+00 1.036E+07 1.339E+01
7.808E+00
ETOT 1 45.126835662107 4.513E+01 3.532E+00 8.370E+07 2.577E+01
1.796E+01
ETOT 2 -383.89080820286 -4.290E+02 2.412E+00 3.403E+06 1.819E+01
1.778E+00
ETOT 3 -448.49848379398 -6.461E+01 2.903E+00 5.250E+05 2.157E+00
1.261E+00
ETOT 4 -443.57463938831 4.924E+00 2.422E+00 9.704E+05 2.274E+00
1.013E+00
ETOT 5 -469.61281718726 -2.604E+01 7.807E-01 7.656E+05 8.871E-01
1.900E+00
ETOT 6 -432.08616801815 3.753E+01 2.584E+00 4.115E+06 5.650E+00
3.750E+00
ETOT 7 -456.22274989482 -2.414E+01 5.205E-01 1.607E+06 1.921E+00
1.829E+00
ETOT 8 -368.75759695575 8.747E+01 3.269E+00 4.642E+06 7.889E+00
6.061E+00
ETOT 9 -422.49998781886 -5.374E+01 1.078E+00 3.736E+06 1.509E+00
4.900E+00
ETOT 10 -419.45977586078 3.040E+00 1.836E+00 4.340E+06 9.036E+00
4.136E+00
ETOT 11 -432.13891025424 -1.268E+01 7.313E-01 3.712E+06 9.623E-01
3.174E+00
ETOT 12 -294.44548710122 1.377E+02 2.334E+00 1.311E+07 1.263E+01
9.456E+00
ETOT 13 -392.79078633950 -9.835E+01 1.098E+00 6.431E+06 3.388E+00
6.069E+00
ETOT 14 -356.99842697584 3.579E+01 2.238E+00 1.183E+07 1.321E+01
7.139E+00
ETOT 15 -401.90061051998 -4.490E+01 1.199E+00 6.671E+06 2.561E+00
4.578E+00
ETOT 16 -361.35954212859 4.054E+01 1.403E+00 8.503E+06 1.127E+01
6.694E+00
ETOT 17 -400.93301891022 -3.957E+01 9.978E-01 6.628E+06 1.403E+00
5.848E+00
ETOT 18 -407.48604439654 -6.553E+00 1.891E+00 6.501E+06 1.104E+01
5.197E+00
ETOT 19 -414.23691907276 -6.751E+00 5.679E-01 5.544E+06 9.792E-01
4.659E+00
ETOT 20 -381.56037260743 3.268E+01 3.051E+00 8.910E+06 1.135E+01
6.690E+00
ETOT 1 103.70526617547 1.037E+02 4.793E+06 9.094E+07 2.717E+01
2.048E+01
ETOT 2 -405.97310354393 -5.097E+02 5.371E+04 3.832E+06 2.549E+01
5.007E+00
ETOT 3 -441.22325154021 -3.525E+01 2.467E+04 2.134E+06 2.007E+00
3.089E+00
ETOT 4 -420.87719337501 2.035E+01 2.444E+04 4.450E+06 8.221E+00
5.132E+00
ETOT 5 -447.46782347851 -2.659E+01 9.191E+02 2.818E+06 1.238E+00
3.894E+00
ETOT 6 -413.85343467285 3.361E+01 1.429E+03 6.279E+06 9.638E+00
5.744E+00
ETOT 7 -420.89255103429 -7.039E+00 4.934E+01 5.022E+06 7.716E-01
4.972E+00
ETOT 8 -375.95584975942 4.494E+01 1.064E+02 7.865E+06 1.204E+01
7.072E+00
ETOT 9 -415.26647966851 -3.931E+01 6.454E+00 5.332E+06 1.973E+00
5.187E+00
ETOT 10 -378.14501688854 3.712E+01 7.180E+00 8.472E+06 1.217E+01
6.986E+00
ETOT 11 -407.43154207690 -2.929E+01 1.231E+00 6.161E+06 1.188E+00
5.798E+00
ETOT 12 -364.42684641630 4.300E+01 2.211E+00 1.064E+07 1.372E+01
7.926E+00
ETOT 13 -409.95190487276 -4.553E+01 1.031E+00 5.877E+06 2.631E+00
5.295E+00
ETOT 14 -351.48483865262 5.847E+01 3.041E+00 1.129E+07 1.314E+01
7.842E+00
ETOT 15 -400.18189409752 -4.870E+01 1.035E+00 7.071E+06 1.689E+00
6.154E+00
ETOT 16 -365.81544462454 3.437E+01 2.817E+00 1.097E+07 1.409E+01
7.937E+00
ETOT 17 -406.26408273703 -4.045E+01 7.825E-01 6.452E+06 2.446E+00
5.491E+00
ETOT 18 -364.35565967224 4.191E+01 2.984E+00 1.034E+07 1.291E+01
7.415E+00
ETOT 19 -404.33051861683 -3.997E+01 8.054E-01 6.761E+06 1.330E+00
6.085E+00
ETOT 20 -341.98628375012 6.234E+01 2.535E+00 1.362E+07 1.502E+01
8.936E+00
ETOT 1 125.96940678622 1.260E+02 2.609E+00 1.071E+08 2.882E+01
1.988E+01
ETOT 2 -357.05365946501 -4.830E+02 3.159E+00 7.283E+06 1.769E+01
2.478E+00
ETOT 3 -443.39170820124 -8.634E+01 2.506E+00 4.240E+05 2.639E+00
6.386E-01
ETOT 4 -426.25361200508 1.714E+01 3.156E+00 1.410E+06 1.024E+00
6.358E-01
ETOT 5 -449.65096861504 -2.340E+01 7.355E-01 1.496E+06 2.036E+00
2.087E+00
ETOT 6 -455.23142453754 -5.580E+00 2.326E+00 1.229E+06 3.521E+00
1.433E+00
ETOT 7 -477.42652959483 -2.220E+01 4.512E-01 3.385E+05 8.130E-01
8.701E-01
ETOT 8 -409.87495766137 6.755E+01 1.956E+00 4.002E+06 6.095E+00
5.225E+00
ETOT 9 -467.39615700597 -5.752E+01 6.137E-01 1.023E+06 2.938E+00
2.287E+00
ETOT 10 -472.32048042228 -4.924E+00 5.419E-01 4.113E+05 2.870E+00
5.837E-01
ETOT 11 -480.72129147934 -8.401E+00 4.768E-01 4.761E+05 9.191E-01
1.503E+00
ETOT 12 -458.75135461765 2.197E+01 4.414E-01 1.575E+06 4.626E+00
3.123E+00
ETOT 13 -484.84747635837 -2.610E+01 2.256E-01 1.876E+05 2.174E+00
9.496E-01
ETOT 14 -482.79336269046 2.054E+00 7.630E-02 3.422E+05 2.005E+00
1.055E+00
ETOT 15 -486.12481566827 -3.331E+00 7.056E-02 2.688E+05 1.036E-01
1.053E+00
ETOT 16 -454.64762153403 3.148E+01 3.487E-01 2.529E+06 4.637E+00
3.583E+00
ETOT 17 -484.85412050968 -3.021E+01 1.032E-01 2.281E+05 2.509E+00
1.074E+00
ETOT 18 -483.11469708555 1.739E+00 1.112E-01 2.070E+05 1.578E+00
5.045E-01
ETOT 19 -486.60584972688 -3.491E+00 1.697E-01 2.457E+05 6.285E-01
1.133E+00
ETOT 20 -465.92358505816 2.068E+01 1.211E-01 1.656E+06 4.084E+00
2.951E+00
ETOT 1 -248.38594941381 -2.484E+02 2.179E+00 3.121E+07 1.585E+01
1.290E+01
ETOT 2 -422.34703272439 -1.740E+02 1.615E+00 2.283E+06 1.515E+01
2.245E+00
ETOT 3 -404.54347888148 1.780E+01 2.752E+00 4.011E+06 2.579E+00
4.824E+00
ETOT 4 -471.96550366552 -6.742E+01 2.070E+00 3.431E+05 6.107E+00
1.283E+00
ETOT 5 -478.11446862676 -6.149E+00 7.964E-01 5.401E+05 3.422E-01
1.485E+00
ETOT 6 -487.45992902361 -9.345E+00 4.539E-01 5.364E+04 1.900E+00
4.147E-01
ETOT 7 -489.44017988209 -1.980E+00 1.727E-01 2.014E+04 5.744E-01
2.495E-01




  • Full dielectric tensor, Stephane BECU, 03/13/2006
    • <Possible follow-up(s)>
    • Full dielectric tensor, Stephane BECU, 03/13/2006

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