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- From: "Kim Allen" <hydeng2007@gmail.com>
- To: "forum@abinit.org" <forum@abinit.org>
- Subject: Something wrong with my GW calculation for InAs?
- Date: Thu, 14 Jun 2007 15:49:52 +0800
- Domainkey-signature: a=rsa-sha1; c=nofws; d=gmail.com; s=beta; h=received:message-id:date:from:to:subject:mime-version:content-type; b=rh/fgHEi36lb5fo/Es8dThIFcPvo5cy0VNRMZ+gil8lwV228fwp370hSDdLGyKqQD06TZM6hp4dTje8eSpQNKmfi1oBH1ly7GGFJPPT3wFNBCI2ZIe+E/QI+Q117GBbaLq4hbNf6kBdCQkvEKSn1G4+7ncrDt5jf9bfiHaEHAGE=
These days, I've performed GW calculation for InAs semiconductor.
Unfortunately, I cannot get the right result after carefully modifiied the
input file. So I'm eager to get help from you. The input and output files
are appended in the following. Could some kind people tell me the reason ?
Regards,
Kim Allen
# Crystalline InAs
# Calculation of the GW corrections
# Dataset 1: ground state calculation and of the kss file for 10 k-points in IBZ
# Dataset 2: calculation of the screening (epsilon^-1 matrix for W)
# Dataset 3: calculation of the Self-Energy matrix elements (GW corrections)
ndtset 3
# Definition of parameters for the calculation of the KSS file
nbandkss1 -1 # Number of bands in KSS file (-1 means the maximum possible)
kssform 1 #added
nband1 30 # Number of (occ and empty) bands to be computed
istwfk1 10*1
#mpspso 1 #added
# Calculation of the screening (epsilon^-1 matrix)
optdriver2 3 # Screening calculation
getkss2 -1 # Obtain KSS file from previous dataset
nband2 30 # Bands to be used in the screening calculation
ecutwfn2 2.1 # Cut-off energy of the planewave set to represent the wavefunctions
ecuteps2 3.6 # Cut-off energy of the planewave set to represent the dielectric matrix
ppmfrq2 16.7 eV # Imaginary frequency where to calculate the screening
# Calculation of the Self-Energy matrix elements (GW corrections)
optdriver3 4 # Self-Energy calculation
getkss3 -2 # Obtain KSS file from dataset 1
getscr3 -1 # Obtain SCR file from previous dataset
nband3 30 # Bands to be used in the Self-Energy calculation
ecutwfn3 10.0 # Planewaves to be used to represent the wavefunctions
ecutsigx3 12.0 # Dimension of the G sum in Sigma_x
# (the dimension in Sigma_c is controlled by npweps)
nkptgw3 1 # number of k-point where to calculate the GW correction
kptgw3 # k-points
-0.125 0 0
bdgw3 14 15 # calculate GW corrections for bands from 4 to 5
# Data common to the three different datasets
# Definition of the unit cell: fcc
acell 3*11.4 # This is equivalent to 11.4 11.4 11.4
rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
0.5 0.0 0.5
0.5 0.5
0.0
# Definition of the atom types
ntypat 2 # There is only one type of atom
znucl 49 33 # The keyword "znucl" refers to the atomic number of the
# possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the types are In and As, respectively.
# Definition of the atoms
natom 2 # There are two atoms
typat 1 2 # In belogns to type 1, and As to type 2.
xred # Reduced coordinate of atoms
0.0 0.0 0.0
0.25 0.25 0.25
# Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points,
nkpt 10
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5 # These shifts will be the same for all grids
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
#occopt 4
#tsmear 0.05
ixc 7
# Use only symmorphic operations
symmorphi 0
# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)
ecut 10 # Maximal kinetic energy cut-off, in Hartree
# Definition of the SCF procedure
nstep 15 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy
diemac 12.0
Version 4.6.5 of ABINIT
(sequential version, prepared for a P6/Linux computer)
Copyright (C) 1998-2005 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~ABINIT/Infos/copyright or
http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~ABINIT/Infos/contributors.
Please read ~ABINIT/Infos/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
Starting date : Mon 25 Sep 2006.
- input file -> InAs.in
- output file -> InAs.out
- root for input files -> InAsi
- root for output files -> InAso
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc = 7
lmnmax = 4 lnmax = 4 mband = 30 mffmem = 1
P mgfft = 24 mkmem = 10 mpssoang= 4 mpw = 565
mqgrid = 1201 natom = 2 nfft = 13824 nkpt = 10
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 6.169 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.588 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 ixc = 7
lmnmax = 4 lnmax = 4 mband = 30 mffmem = 1
P mgfft = 24 mkmem = 10 mpssoang= 4 mpw = 565
mqgrid = 1201 natom = 2 nfft = 13824 nkpt = 10
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 6.169 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.588 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 ixc = 7
lmnmax = 4 lnmax = 4 mband = 30 mffmem = 1
P mgfft = 24 mkmem = 10 mpssoang= 4 mpw = 565
mqgrid = 1201 natom = 2 nfft = 13824 nkpt = 10
nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1
================================================================================
P This job should need less than 6.169 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 2.588 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.1400000000E+01 1.1400000000E+01 1.1400000000E+01 Bohr
amu 1.14820000E+02 7.49215900E+01
bdgw3 14 15
diemac
1.20000000E+01
ecut 1.00000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 3.60000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2
0.00000000E+00 Hartree
ecutsigx3 1.20000000E+01 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 2.10000000E+00 Hartree
ecutwfn3 1.00000000E+01 Hartree
getscr1 0
getscr2 0
getscr3 -1
getkss1 0
getkss2 -1
getkss3 -2
ixc 7
jdtset 1 2 3
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-
1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01
0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-
1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptgw3 -1.25000000E-01 0.00000000E+00 0.00000000E+00
kptrlen 4.56000000E+01
kptopt 1
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
P mkmem 10
natom 2
nband 30
ndtset 3
ngfft 24 24 24
nkptgw1 0
nkptgw2 0
nkptgw3 1
nkpt 10
nstep 15
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000
2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 6.13713720E-01 Hartree
ppmfrq3 0.00000000E+00
Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe 1.00000000E-06 Hartree
typat 1 2
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5081550508E+00 1.5081550508E+00 1.5081550508E+00
xcart 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00
2.8500000000E+00 2.8500000000E+00 2.8500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01
2.5000000000E-01
znucl 49.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.7000000 5.7000000 G(1)= -0.0877193 0.0877193 0.0877193
R(2)= 5.7000000 0.0000000 5.7000000 G(2)= 0.0877193
-0.0877193 0.0877193
R(3)= 5.7000000 5.7000000 0.0000000 G(3)= 0.0877193 0.0877193 -0.0877193
Unit cell volume ucvol= 3.7038600E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01
degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is ../../abinit-4.6.5/Psps_for_tests/lda_fhi/49-In-4d.LDA.fhi
- pspatm: opening atomic psp file ../../abinit-
4.6.5/Psps_for_tests/lda_fhi/49-In-4d.LDA.fhi
indium, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 0 local
49.00000 13.00000 11001 znucl, zion, pspdat
6 7 3 0 547
0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 79.07834636
--- l ekb(1:nproj) -->
1 0.373667
2 -7.359736
3 -3.855768
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../abinit-4.6.5/Psps_for_tests/lda_fhi/33-As.LDA.fhi
- pspatm: opening atomic psp file ../../abinit-4.6.5/Psps_for_tests/lda_fhi/33-As.LDA.fhi
arsenic, fhi98PP : Trouiller-Martins-type, LDA Ceperley/Alder Perdew/Wang (1992), l= 2 local
33.00000 5.00000 11001 znucl, zion, pspdat
6 7 3 2 531 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 13.90965760
--- l ekb(1:nproj) -->
0 9.939809
1 20.273736
3 -0.735582
pspatm: atomic psp has been read and splines computed
1.67378407E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 30 bands with npw= 561 for ikpt= 1
P newkpt: treating 30 bands with npw= 565 for ikpt= 2
P newkpt: treating 30 bands with npw= 558 for ikpt= 3
P newkpt: treating 30 bands with npw= 560 for ikpt= 4
P newkpt: treating 30 bands with npw= 559 for ikpt= 5
P newkpt: treating 30 bands with npw= 562 for ikpt= 6
P newkpt: treating 30 bands with npw= 564 for ikpt= 7
P newkpt: treating 30 bands with npw= 555 for ikpt= 8
P newkpt: treating 30 bands with npw= 552 for ikpt= 9
P newkpt: treating 30 bands with npw= 562 for ikpt= 10
setup2: Arith. and geom. avg. npw (full set) are 559.719 559.708
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -56.637526829020 -5.664E+01 1.627E-01 1.046E+02 0.000E+00 0.000E+00
ETOT 2 -56.709788650854 -7.226E-02 2.424E-02
1.674E+01 2.267E-27 2.267E-27
ETOT 3 -56.722806019310 -1.302E-02 8.865E-03 1.590E+00 2.645E-27 1.134E-27
ETOT 4 -56.723318130243 -5.121E-04 5.019E-03 1.801E-01 0.000E+00 1.134E-27
ETOT 5 -56.723373382622
-5.525E-05 1.528E-03 5.170E-02 0.000E+00 1.134E-27
ETOT 6 -56.723383519967 -1.014E-05 1.011E-03 5.768E-03 1.063E-27 1.181E-28
ETOT 7 -56.723384840272 -1.320E-06 6.038E-04 3.015E-04 1.181E-28 0.000E+00
ETOT 8 -56.723384906298 -6.603E-08 1.737E-04 6.197E-05 5.905E-30 5.905E-30
ETOT 9 -56.723384917504 -1.121E-08 2.710E-04 6.419E-05 2.952E-30 2.952E-30
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.121E-08 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54609270E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.54609270E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.54609270E-02 sigma(2 1)=
0.00000000E+00
======================================================================
Calculating and writing out Kohn-Sham electronic Structure file
Using diagonalized wavefunctions and energies (kssform=1)
number of Gamma centered plane waves 845
number of Gamma centered shells 63
number of bands 552
maximum angular momentum components 4
Diagonalized eigenvalues
k eigenvalues [Hartree]
1 -0.4376 -0.3681 -0.3662 -0.3593
-0.3478 -0.3284 -0.1385 -0.0353 -0.0330
0.0620 0.1109 0.1853 0.1866 0.2894 0.3337 0.3807 0.4085 0.4769
0.5154 0.6262 0.6391 0.6403 0.7283 0.7636 0.8010 0.8536 0.9272
0.9526 0.9807 1.0163 1.0345 1.0492 1.1059 1.1135 1.1198 1.1576
1.1651 1.1812 1.2085 1.2278 1.2530 1.2766 1.2920 1.3233 1.3414
1.3912 1.4004 1.4274 1.4415 1.4674 1.5101 1.5485
1.5676 1.5729
1.5875 1.6051 1.6319 1.6412 1.6522 1.7154 1.7338 1.8093 1.8310
1.8739 1.8947 1.8955 1.9420 1.9647 2.0064 2.0285 2.0674 2.0726
2.0773 2.1157 2.1677
2.2261 2.2360 2.2662 2.2870 2.3051 2.3226
2.3384 2.3568 2.4082 2.4224 2.4507 2.4532 2.5050 2.5134 2.5165
2.5276 2.5812 2.6078 2.6085 2.6253 2.6489 2.6805 2.6939 2.7353
2.7479 2.7517 2.7690 2.7972 2.7984 2.8379 2.8494 2.8685 2.8745
2.8954 2.9007 2.9240 2.9414 2.9607 2.9903 3.0227 3.0480 3.0647
3.0784 3.0938 3.1326 3.1497 3.1567 3.1752 3.1832
3.2007 3.2224
3.2304 3.2413 3.2521 3.3008 3.3072 3.3314 3.3479 3.3511 3.3686
3.3980 3.4158 3.4163 3.4524 3.4891 3.5144 3.5529 3.5584 3.5872
3.5946 3.6262 3.6322
3.6689 3.6702 3.6889 3.7038 3.7236 3.7372
3.7766 3.7885 3.8022 3.8372 3.8573 3.8801 3.8879 3.8984 3.9413
3.9607 3.9847 4.0379 4.0404 4.0669 4.0910 4.1126 4.1191 4.1368
4.1787 4.1951 4.2073 4.2217 4.2396 4.2777 4.3107 4.3170 4.3222
4.3766 4.3871 4.4059 4.4106 4.4348 4.4552 4.4674 4.4938 4.5106
4.5199 4.5380 4.5554 4.5639 4.5749 4.5920 4.6019
4.6380 4.6417
4.6547 4.6695 4.6924 4.7188 4.7203 4.7500 4.7808 4.7879 4.8054
4.8123 4.8263 4.8470 4.8660 4.8678 4.8877 4.9099 4.9387 4.9394
4.9516 4.9910 4.9911
5.0125 5.0180 5.0323 5.0336 5.0644 5.0783
5.1139 5.1195 5.1249 5.1572 5.1644 5.1781 5.1860 5.1931 5.2069
5.2266 5.2443 5.2640 5.2667 5.2948 5.3173 5.3336 5.3338 5.3592
5.3603 5.3812 5.4049 5.4137 5.4251 5.4297 5.4603 5.4702 5.4723
5.4953 5.4956 5.5136 5.5222 5.5322 5.5533 5.5636 5.5648 5.5945
5.5954 5.6055 5.6090 5.6223 5.6320 5.6506 5.6739
5.6807 5.7233
5.7286 5.7358 5.7419 5.7564 5.7629 5.7858 5.7872 5.8021 5.8088
5.8114 5.8506 5.8631 5.8696 5.8773 5.9073 5.9185 5.9267 5.9503
5.9799 6.0061 6.0110
6.0378 6.0710 6.0765 6.1166 6.1191 6.1458
6.1651 6.1959 6.2108 6.2167 6.2394 6.2546 6.2936 6.3220 6.3334
6.3709 6.3725 6.3779 6.3969 6.4131 6.4138 6.4411 6.4450 6.4769
6.4913 6.4942 6.5239 6.5373 6.5416 6.5579 6.5628 6.5864 6.6004
6.6239 6.6306 6.6697 6.6883 6.7031 6.7132 6.7318 6.7404 6.7573
6.7940 6.7979 6.8109 6.8189 6.8259 6.8670 6.8681
6.8925 6.9148
6.9208 6.9407 6.9534 6.9734 6.9792 7.0009 7.0010 7.0273 7.0310
7.0449 7.0667 7.1122 7.1193 7.1346 7.1515 7.1552 7.1868 7.2019
7.2088 7.2152 7.2302
7.2315 7.2740 7.2824 7.3080 7.3176 7.3205
7.3346 7.3374 7.3588 7.3664 7.3812 7.3965 7.4309 7.4330 7.4695
7.4719 7.4860 7.5028 7.5158 7.5203 7.5325 7.5379 7.5462 7.5640
7.5763 7.5819 7.6067 7.6131 7.6156 7.6338 7.6582 7.6808 7.6835
7.7023 7.7086 7.7196 7.7299 7.7460 7.7482 7.7603 7.7703 7.7796
7.7944 7.7946 7.8201 7.8295 7.8404 7.8481 7.8496
7.8653 7.8725
7.8968 7.8998 7.9098 7.9353 7.9389 7.9500 7.9522 7.9692 7.9705
7.9854 7.9878 7.9908 8.0057 8.0150 8.0228 8.0276 8.0417 8.0443
8.0511 8.0679 8.0875
8.0900 8.1058 8.1120 8.1248 8.1407 8.1551
8.1721 8.1774 8.1828 8.1956 8.2013 8.2182 8.2498 8.2608 8.2803
8.2915 8.3044 8.3092 8.3257 8.3302 8.3347 8.3512 8.3521 8.3680
8.3908 8.3999 8.4045 8.4139 8.4215 8.4444 8.4544 8.4585 8.4707
8.4755 8.4809 8.4904 8.5079 8.5379 8.5450 8.5724 8.6062 8.6175
8.6415 8.6443 8.6540 8.6607 8.6860 8.6992 8.7034
8.7079 8.7234
8.7330 8.7378 8.7628 8.7656 8.7788 8.8001 8.8111 8.8178 8.8431
8.8890 8.9097 8.9157 8.9253 8.9255 8.9349 8.9433 8.9520 8.9588
8.9859 8.9888 8.9967
9.0153 9.0297 9.0429 9.0486 9.0748 9.0793
9.0830 9.1127 9.1136 9.1250 9.1323 9.1503 9.1663 9.1745 9.1822
9.1923 9.2309 9.2410 9.2447 9.2603 9.2710 9.2881 9.2902 9.3040
9.3289 9.3325 9.3398 9.3453 9.3560 9.3692 9.3746 9.3764 9.3981
9.4114 9.4428 9.4747 9.5170 9.5303 9.5499 9.5521 9.5633 9.5676
9.5857 9.6041 9.6220
2 -0.4214 -0.3697 -0.3695
-0.3573 -0.3484 -0.3181 -0.2311 -0.0734 -0.0468
0.0504 0.1573 0.1919 0.2511 0.3227 0.3753 0.4024 0.4216 0.4912
0.5492 0.6139 0.6655 0.6995 0.7340 0.7809 0.7825 0.8411 0.8514
0.8707 0.9010 0.9362 0.9419 0.9549 0.9935 1.0729 1.0786 1.1181
1.1333 1.1492 1.2125 1.2139 1.2646 1.2900 1.3393 1.3666 1.3743
1.4504 1.4813 1.4895 1.5105 1.5249 1.5552 1.5603
1.5902 1.6242
1.6504 1.6889 1.7136 1.7508 1.7705 1.7714 1.8073 1.8140 1.8447
1.8538 1.8976 1.9128 1.9500 1.9844 1.9980 2.0058 2.0252 2.0404
2.0899 2.0996 2.1166
2.1579 2.1588 2.1873 2.2120 2.2387 2.2581
2.2885 2.2963 2.3058 2.3839 2.4016 2.4209 2.4512 2.4858 2.4867
2.5046 2.5345 2.5729 2.5778 2.6025 2.6426 2.6599 2.6609 2.7048
2.7416 2.7548 2.7722 2.8091 2.8174 2.8268 2.8578 2.8694 2.8892
2.9245 2.9391 2.9419 2.9585 2.9635 2.9910 3.0093 3.0280 3.0375
3.0622 3.0915 3.1039 3.1463 3.1512 3.1919 3.1933
3.2239 3.2663
3.2887 3.2957 3.3242 3.3347 3.3601 3.3760 3.3910 3.4139 3.4296
3.4326 3.4539 3.4708 3.5270 3.5338 3.5801 3.5925 3.6004 3.6391
3.6395 3.6586 3.6829
3.6954 3.7098 3.7209 3.7337 3.7655 3.7902
3.8214 3.8252 3.8438 3.8583 3.8693 3.8947 3.9078 3.9393 3.9467
3.9581 3.9623 3.9851 4.0247 4.0427 4.0591 4.0674 4.0955 4.1260
4.1334 4.1705 4.1849 4.2119 4.2120 4.2383 4.2613 4.2814 4.2875
4.3246 4.3568 4.3845 4.3886 4.4089 4.4283 4.4360 4.4591 4.4633
4.4757 4.5029 4.5145 4.5151 4.5277 4.5568 4.5738
4.5768 4.6209
4.6281 4.6466 4.6478 4.6706 4.7001 4.7189 4.7270 4.7457 4.7588
4.7887 4.7902 4.8103 4.8165 4.8353 4.8366 4.8533 4.8727 4.8999
4.9038 4.9405 4.9406
4.9470 4.9617 4.9764 4.9995 5.0037 5.0132
5.0410 5.0566 5.0675 5.0942 5.1088 5.1250 5.1458 5.1590 5.1761
5.1945 5.2033 5.2266 5.2364 5.2644 5.2922 5.3083 5.3175 5.3465
5.3473 5.3533 5.3819 5.4083 5.4217 5.4518 5.4759 5.4938 5.5127
5.5302 5.5387 5.5542 5.5766 5.5887 5.6100 5.6222 5.6337 5.6429
5.6630 5.6769 5.6846 5.7223 5.7226 5.7527 5.7810
5.7928 5.7979
5.8145 5.8428 5.8454 5.8718 5.9113 5.9216 5.9275 5.9488 5.9597
5.9885 6.0009 6.0167 6.0213 6.0334 6.0474 6.0845 6.0876 6.1142
6.1336 6.1422 6.1569
6.1659 6.1705 6.1880 6.2058 6.2184 6.2399
6.2472 6.2626 6.2631 6.2798 6.2836 6.3017 6.3020 6.3176 6.3213
6.3357 6.3537 6.3601 6.3659 6.3879 6.4151 6.4220 6.4411 6.4541
6.4764 6.4765 6.4951 6.5063 6.5317 6.5351 6.5672 6.5769 6.5940
6.6027 6.6161 6.6269 6.6361 6.6508 6.6630 6.6815 6.6820 6.6897
6.7159 6.7283 6.7505 6.7569 6.7594 6.7736 6.7880
6.7959 6.8131
6.8576 6.8796 6.8823 6.8960 6.9118 6.9231 6.9287 6.9327 6.9435
6.9735 6.9755 6.9831 6.9988 7.0038 7.0266 7.0287 7.0483 7.0598
7.0806 7.1138 7.1288
7.1489 7.1707 7.1755 7.1778 7.1866 7.1962
7.2287 7.2348 7.2436 7.2499 7.2723 7.2785 7.3065 7.3186 7.3301
7.3384 7.3395 7.4075 7.4103 7.4318 7.4328 7.4539 7.4648 7.4997
7.5018 7.5377 7.5478 7.5527 7.5698 7.5711 7.5889 7.6178 7.6260
7.6315 7.6456 7.6477 7.6647 7.6647 7.6851 7.6857 7.7307 7.7328
7.7688 7.7701 7.7822 7.7882 7.8021 7.8235 7.8288
7.8513 7.8698
7.8737 7.8932 7.8981 7.9326 7.9410 7.9516 7.9556 7.9576 7.9859
7.9954 8.0130 8.0204 8.0296 8.0384 8.0604 8.0615 8.0757 8.0915
8.0935 8.1018 8.1074
8.1309 8.1344 8.1733 8.1853 8.2186 8.2402
8.2414 8.2509 8.2903 8.2985 8.3055 8.3239 8.3315 8.3581 8.3611
8.3746 8.3794 8.3821 8.3948 8.4034 8.4141 8.4340 8.4859 8.5038
8.5112 8.5206 8.5302 8.5431 8.5667 8.5713 8.5827 8.6080 8.6147
8.6338 8.6521 8.6778 8.6792 8.6938 8.6952 8.7109 8.7115 8.7353
8.7357 8.7468 8.7487 8.7640 8.7669 8.7849 8.8126
8.8166 8.8260
8.8367 8.8454 8.8522 8.8575 8.8687 8.8699 8.8791 8.8842 8.8985
8.9144 8.9438 8.9505 8.9606 8.9726 8.9811 8.9965 8.9985 9.0134
9.0272 9.0309 9.0503
9.0720 9.0756 9.0871 9.0939 9.1090 9.1212
9.1358 9.1476 9.1625 9.1680 9.1842 9.1933 9.2015 9.2049 9.2119
9.2349 9.2546 9.2548 9.2681 9.2942 9.3128 9.3297 9.3381 9.3411
9.3627 9.3661 9.3762 9.3779 9.3866 9.3998 9.4069 9.4182 9.4190
9.4324 9.4493 9.4743 9.4887 9.4941 9.5055 9.5239 9.5370 9.5544
9.5653 9.5739 9.5897
3 -0.4256 -0.3616 -0.3522
-0.3478 -0.3314 -0.3227 -0.1915 -0.0770 -0.0653
0.0757 0.1023 0.2216 0.2429 0.3092 0.4059 0.4179 0.4656 0.5094
0.5474 0.5647 0.5853 0.6475 0.6847 0.7714 0.8050 0.8257 0.8666
0.9008 0.9081 0.9286 0.9957 1.0364 1.0400 1.0976 1.1146 1.1354
1.1869 1.1924 1.2250 1.2545 1.2548 1.2786 1.3080 1.3459 1.3701
1.3973 1.3994 1.4322 1.4711 1.5116 1.5295 1.5488
1.5671 1.5841
1.6373 1.6504 1.6558 1.7311 1.7518 1.7808 1.8021 1.8195 1.8714
1.8846 1.9501 1.9643 1.9799 2.0143 2.0157 2.0387 2.0519 2.0849
2.0971 2.0999 2.1464
2.1543 2.1858 2.2103 2.2218 2.2346 2.2372
2.2955 2.3142 2.3383 2.3585 2.3648 2.3906 2.4504 2.4559 2.4923
2.5073 2.5206 2.5558 2.5906 2.6071 2.6276 2.6532 2.6928 2.7070
2.7448 2.7625 2.7670 2.8018 2.8042 2.8286 2.8402 2.8651 2.8806
2.8900 2.9355 2.9609 2.9701 2.9817 3.0198 3.0229 3.0308 3.0686
3.0763 3.0935 3.1159 3.1193 3.1473 3.1839 3.2093
3.2246 3.2505
3.2532 3.2802 3.2951 3.3448 3.3529 3.3616 3.4132 3.4198 3.4351
3.4576 3.4668 3.4835 3.5046 3.5191 3.5601 3.5667 3.5744 3.6137
3.6224 3.6507 3.6703
3.6824 3.7047 3.7226 3.7303 3.7777 3.7894
3.8072 3.8429 3.8711 3.8823 3.8983 3.9118 3.9181 3.9456 3.9506
3.9791 3.9963 4.0170 4.0222 4.0639 4.0848 4.1063 4.1158 4.1221
4.1410 4.1844 4.2033 4.2033 4.2231 4.2325 4.2408 4.2554 4.2646
4.2929 4.3229 4.3238 4.3413 4.3775 4.3784 4.4051 4.4175 4.4415
4.4670 4.4778 4.5261 4.5310 4.5397 4.5518 4.5676
4.5757 4.5827
4.6218 4.6367 4.6601 4.6904 4.6994 4.7139 4.7391 4.7454 4.7597
4.7665 4.7777 4.7868 4.8005 4.8184 4.8395 4.8435 4.8643 4.8906
4.9253 4.9322 4.9439
4.9660 4.9801 5.0045 5.0222 5.0495 5.0622
5.0802 5.0997 5.1044 5.1349 5.1584 5.1772 5.2031 5.2215 5.2292
5.2488 5.2726 5.2822 5.3133 5.3247 5.3373 5.3550 5.3558 5.3812
5.3869 5.4190 5.4337 5.4400 5.4601 5.4685 5.4840 5.4976 5.5100
5.5182 5.5376 5.5509 5.5829 5.6053 5.6113 5.6349 5.6561 5.6562
5.6646 5.6858 5.6971 5.7136 5.7308 5.7463 5.7604
5.7763 5.7793
5.7976 5.8233 5.8465 5.8573 5.8714 5.8806 5.8876 5.9062 5.9165
5.9173 5.9244 5.9395 5.9612 5.9625 5.9719 5.9798 6.0062 6.0208
6.0286 6.0346 6.0467
6.0778 6.0816 6.0883 6.1125 6.1314 6.1324
6.1601 6.1715 6.1925 6.2114 6.2255 6.2327 6.2381 6.2572 6.2696
6.2885 6.2887 6.3073 6.3429 6.3668 6.3811 6.4069 6.4100 6.4183
6.4321 6.4332 6.4747 6.5004 6.5273 6.5486 6.5640 6.5977 6.6099
6.6222 6.6246 6.6645 6.6733 6.6974 6.7417 6.7549 6.7565 6.7825
6.7859 6.8038 6.8257 6.8563 6.8643 6.8895 6.8902
6.9142 6.9244
6.9370 6.9529 6.9589 6.9678 6.9869 7.0045 7.0144 7.0263 7.0526
7.0559 7.0660 7.0750 7.0878 7.0951 7.1085 7.1238 7.1397 7.1572
7.1637 7.1711 7.2020
7.2103 7.2281 7.2309 7.2383 7.2429 7.2677
7.2880 7.2957 7.3129 7.3161 7.3326 7.3389 7.3585 7.3698 7.3712
7.3909 7.4031 7.4061 7.4348 7.4466 7.4501 7.4583 7.4691 7.4804
7.4880 7.4935 7.4985 7.5153 7.5164 7.5361 7.5471 7.5612 7.5783
7.5881 7.6005 7.6250 7.6264 7.6399 7.6540 7.6548 7.7029 7.7123
7.7183 7.7300 7.7301 7.7588 7.7606 7.7741 7.7852
7.7986 7.8113
7.8179 7.8445 7.8466 7.8560 7.8645 7.8784 7.8845 7.8924 7.8972
7.9116 7.9288 7.9338 7.9689 7.9755 8.0107 8.0216 8.0318 8.0680
8.0976 8.1088 8.1135
8.1380 8.1424 8.1474 8.1523 8.1660 8.1818
8.2159 8.2220 8.2492 8.2666 8.2846 8.3046 8.3273 8.3391 8.3476
8.3544 8.3728 8.3852 8.4100 8.4131 8.4418 8.4434 8.4830 8.4830
8.5073 8.5091 8.5219 8.5329 8.5554 8.5607 8.5738 8.5875 8.6174
8.6203 8.6239 8.6412 8.6540 8.6576 8.6667 8.6692 8.6906 8.7005
8.7048 8.7230 8.7315 8.7511 8.7651 8.7672 8.7822
8.7975 8.8110
8.8259 8.8443 8.8490 8.8617 8.8932 8.8944 8.9100 8.9224 8.9234
8.9636 8.9655 8.9707 8.9745 8.9922 8.9927 9.0151 9.0255 9.0396
9.0511 9.0523 9.0689
9.0711 9.0842 9.0869 9.1180 9.1188 9.1515
9.1516 9.1567 9.1656 9.1734 9.1872 9.2129 9.2192 9.2398 9.2494
9.2608 9.2659 9.2783 9.2834 9.2914 9.3011 9.3099 9.3185 9.3288
9.3374 9.3426 9.3654 9.3847 9.3948 9.4138 9.4243 9.4623 9.4823
9.5201 9.5358 9.5500 9.5534 9.5719 9.5780 9.5968 9.6072 9.6084
9.6188 9.6465 9.6498
4 -0.4222 -0.3670 -0.3539
-0.3450 -0.3360 -0.3233 -0.2122 -0.0987 -0.0543
0.0851 0.1457 0.1904 0.2385 0.3244 0.3793 0.4100 0.4423 0.5127
0.5529 0.6161 0.6292 0.6756 0.7301 0.7546 0.7906 0.8129 0.8359
0.8735 0.8883 0.9367 0.9768 0.9793 1.0247 1.0703 1.0909 1.1198
1.1255 1.1927 1.2354 1.2597 1.2793 1.2995 1.3181 1.3648 1.3753
1.4020 1.4316 1.4612 1.4955 1.5190 1.5316 1.5646
1.6015 1.6293
1.6550 1.6711 1.7097 1.7246 1.7571 1.7809 1.8045 1.8259 1.8580
1.8730 1.9093 1.9200 1.9556 1.9643 1.9910 2.0278 2.0362 2.0587
2.0919 2.1049 2.1285
2.1632 2.1954 2.2003 2.2431 2.2486 2.2709
2.3002 2.3269 2.3427 2.3686 2.3920 2.4180 2.4312 2.4474 2.4763
2.5019 2.5194 2.5312 2.5666 2.5969 2.6190 2.6437 2.6566 2.6729
2.7239 2.7434 2.7516 2.7896 2.7983 2.8159 2.8384 2.8640 2.8879
2.9058 2.9178 2.9611 2.9854 2.9946 3.0326 3.0425 3.0574 3.0824
3.0845 3.1083 3.1272 3.1474 3.1640 3.1882 3.2149
3.2419 3.2571
3.2723 3.2968 3.3146 3.3402 3.3560 3.3707 3.4056 3.4142 3.4250
3.4416 3.4667 3.4824 3.5147 3.5268 3.5489 3.5667 3.6092 3.6179
3.6360 3.6425 3.6690
3.6793 3.6926 3.7279 3.7450 3.7718 3.7912
3.8065 3.8204 3.8313 3.8601 3.8718 3.9125 3.9320 3.9384 3.9598
3.9820 4.0141 4.0216 4.0374 4.0601 4.0778 4.1013 4.1115 4.1344
4.1552 4.1672 4.1927 4.2131 4.2226 4.2313 4.2527 4.2653 4.2842
4.3073 4.3242 4.3347 4.3567 4.3624 4.3977 4.4086 4.4196 4.4456
4.4642 4.4741 4.4848 4.5102 4.5368 4.5420 4.5706
4.5908 4.5979
4.6095 4.6298 4.6431 4.6664 4.6798 4.6998 4.7121 4.7353 4.7486
4.7585 4.7857 4.8039 4.8171 4.8319 4.8578 4.8799 4.8901 4.9069
4.9236 4.9348 4.9527
4.9569 4.9798 4.9887 5.0210 5.0260 5.0494
5.0710 5.0920 5.0961 5.1097 5.1239 5.1353 5.1573 5.1723 5.1853
5.2168 5.2289 5.2541 5.2774 5.2979 5.3030 5.3312 5.3432 5.3541
5.3759 5.3882 5.4139 5.4244 5.4565 5.4668 5.4680 5.4843 5.5156
5.5209 5.5310 5.5607 5.5634 5.5807 5.6017 5.6085 5.6315 5.6442
5.6665 5.6873 5.7068 5.7176 5.7312 5.7577 5.7752
5.7888 5.8056
5.8198 5.8446 5.8560 5.8671 5.8758 5.8887 5.9131 5.9278 5.9366
5.9477 5.9762 5.9823 6.0133 6.0247 6.0342 6.0473 6.0668 6.0818
6.0870 6.0958 6.1058
6.1185 6.1346 6.1528 6.1697 6.1890 6.1994
6.2123 6.2359 6.2411 6.2552 6.2727 6.2848 6.3043 6.3113 6.3350
6.3426 6.3582 6.3670 6.3874 6.3929 6.3983 6.4148 6.4319 6.4390
6.4534 6.4613 6.4888 6.5029 6.5138 6.5363 6.5429 6.5635 6.5854
6.6038 6.6266 6.6517 6.6556 6.6726 6.6877 6.6960 6.7077 6.7222
6.7384 6.7665 6.7763 6.7959 6.8175 6.8282 6.8405
6.8535 6.8584
6.8732 6.8827 6.8937 6.9080 6.9184 6.9277 6.9487 6.9644 6.9751
6.9879 7.0112 7.0204 7.0447 7.0527 7.0629 7.0819 7.0944 7.1094
7.1238 7.1355 7.1460
7.1623 7.1727 7.1807 7.1910 7.2167 7.2357
7.2398 7.2655 7.2761 7.2826 7.2912 7.3024 7.3230 7.3404 7.3529
7.3607 7.3752 7.3873 7.3992 7.4062 7.4189 7.4339 7.4440 7.4558
7.4639 7.4786 7.4846 7.4915 7.5130 7.5305 7.5456 7.5627 7.5812
7.5985 7.6067 7.6202 7.6318 7.6457 7.6552 7.6790 7.6920 7.7288
7.7406 7.7470 7.7577 7.7765 7.8009 7.8060 7.8344
7.8399 7.8561
7.8705 7.8897 7.9048 7.9086 7.9200 7.9330 7.9346 7.9541 7.9801
7.9868 8.0042 8.0252 8.0371 8.0506 8.0525 8.0798 8.0920 8.1090
8.1377 8.1540 8.1755
8.1863 8.2106 8.2289 8.2408 8.2476 8.2580
8.2735 8.2752 8.2918 8.3109 8.3243 8.3293 8.3473 8.3539 8.3642
8.3753 8.3875 8.3938 8.4151 8.4354 8.4414 8.4526 8.4661 8.4783
8.4868 8.5012 8.5050 8.5196 8.5287 8.5355 8.5457 8.5573 8.5641
8.5709 8.5781 8.5866 8.5975 8.6139 8.6269 8.6418 8.6653 8.6698
8.6867 8.6945 8.7099 8.7459 8.7550 8.7611 8.7724
8.7852 8.7985
8.8083 8.8207 8.8318 8.8403 8.8489 8.8792 8.8939 8.9093 8.9234
8.9318 8.9482 8.9530 8.9593 8.9749 8.9774 8.9889 8.9974 9.0045
9.0113 9.0240 9.0314
9.0375 9.0599 9.0642 9.1000 9.1093 9.1388
9.1602 9.1709 9.1858 9.1973 9.1999 9.2178 9.2294 9.2485 9.2552
9.2612 9.2766 9.2919 9.3011 9.3120 9.3220 9.3309 9.3421 9.3656
9.3848 9.4055 9.4124 9.4282 9.4432 9.4505 9.4662 9.4747 9.4881
9.4980 9.5008 9.5257 9.5428 9.5485 9.5570 9.5715 9.5766 9.5837
9.6030 9.6103 9.6265
5 -0.4298 -0.3622 -0.3618
-0.3469 -0.3463 -0.3242 -0.1743 -0.0671 -0.0193
0.0519 0.1647 0.1656 0.1974 0.3196 0.3270 0.3812 0.4329 0.5043
0.5600 0.6047 0.6349 0.6508 0.6855 0.7750 0.8059 0.8623 0.8981
0.9098 0.9565 0.9740 0.9809 1.0599 1.0716 1.0815 1.1112 1.1426
1.1551 1.1907 1.2132 1.2286 1.2466 1.2499 1.3090 1.3153 1.3494
1.3754 1.4322 1.4416 1.4870 1.4948 1.5315 1.5611
1.5824 1.6168
1.6232 1.6623 1.6846 1.7071 1.7316 1.7469 1.7726 1.8008 1.8015
1.8100 1.8637 1.9355 1.9447 1.9609 1.9700 2.0303 2.0447 2.0851
2.1156 2.1239 2.1378
2.1925 2.2089 2.2291 2.2681 2.2793 2.2946
2.3115 2.3479 2.3730 2.3879 2.4216 2.4502 2.4752 2.4945 2.5185
2.5455 2.5513 2.5874 2.5897 2.6101 2.6230 2.6471 2.6922 2.6959
2.7147 2.7324 2.7368 2.7567 2.8293 2.8367 2.8531 2.8612 2.9040
2.9107 2.9550 2.9664 2.9882 2.9940 3.0230 3.0410 3.0767 3.0863
3.1031 3.1281 3.1324 3.1527 3.1715 3.1792 3.1986
3.2046 3.2385
3.2430 3.2620 3.2832 3.2920 3.3252 3.3304 3.3325 3.3615 3.3773
3.3964 3.4221 3.4377 3.4695 3.4765 3.4971 3.5009 3.5296 3.5682
3.5760 3.6237 3.6479
3.6519 3.6710 3.6875 3.7044 3.7447 3.7641
3.8113 3.8126 3.8392 3.8570 3.9007 3.9224 3.9491 3.9667 3.9879
3.9952 4.0147 4.0452 4.0591 4.0738 4.0980 4.1274 4.1376 4.1411
4.1690 4.1864 4.2158 4.2343 4.2626 4.2816 4.2873 4.3107 4.3224
4.3386 4.3589 4.3728 4.3857 4.4045 4.4143 4.4333 4.4610 4.4630
4.4851 4.4923 4.5051 4.5105 4.5235 4.5351 4.5460
4.5850 4.6122
4.6392 4.6479 4.6653 4.6777 4.7150 4.7232 4.7418 4.7667 4.7912
4.7918 4.8123 4.8172 4.8280 4.8514 4.8671 4.8953 4.9371 4.9484
4.9543 4.9706 4.9818
4.9913 5.0055 5.0105 5.0384 5.0749 5.0786
5.1175 5.1200 5.1357 5.1490 5.1634 5.1685 5.1953 5.2183 5.2225
5.2344 5.2584 5.2623 5.2771 5.2898 5.3010 5.3089 5.3240 5.3362
5.3546 5.3547 5.3815 5.3819 5.3932 5.4149 5.4364 5.4390 5.4603
5.4604 5.5110 5.5128 5.5239 5.5516 5.5599 5.5837 5.5850 5.5981
5.6264 5.6333 5.6761 5.6769 5.6947 5.6997 5.7120
5.7307 5.7566
5.7634 5.7883 5.7978 5.8001 5.8210 5.8339 5.8548 5.8562 5.8713
5.8827 5.8935 5.9089 5.9399 5.9582 5.9601 5.9845 6.0022 6.0242
6.0585 6.0634 6.0778
6.0914 6.1005 6.1137 6.1574 6.1700 6.1803
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7.0137 7.0214 7.0501 7.0688 7.0973 7.0975 7.1035 7.1302 7.1470
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9.4680 9.4879 9.4956 9.4982 9.5041 9.5297 9.5355 9.5411 9.5579
9.5839 9.5870 9.6145
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1.1461 1.1815 1.2379 1.2527 1.2756 1.3274 1.3612 1.3651 1.3991
1.4149 1.4640 1.4667 1.5071 1.5211 1.5465 1.5697
1.5948 1.6440
1.6531 1.7043 1.7063 1.7348 1.7508 1.7881 1.8152 1.8362 1.8669
1.8921 1.8991 1.9279 1.9343 1.9640 2.0127 2.0165 2.0332 2.0399
2.0637 2.0941 2.1213
2.1662 2.1795 2.2121 2.2407 2.2635 2.2749
2.2984 2.3114 2.3515 2.3767 2.3790 2.4002 2.4168 2.4318 2.4657
2.4750 2.5159 2.5514 2.5857 2.6036 2.6127 2.6556 2.6581 2.6663
2.6854 2.6860 2.7230 2.7375 2.7674 2.7868 2.8398 2.8430 2.8630
2.9068 2.9244 2.9288 2.9714 2.9957 2.9959 3.0561 3.0636 3.0967
3.1070 3.1136 3.1680 3.1825 3.2047 3.2239 3.2418
3.2473 3.2778
3.2958 3.3073 3.3204 3.3364 3.3427 3.3946 3.4129 3.4322 3.4530
3.4748 3.4954 3.5026 3.5452 3.5614 3.5904 3.5971 3.5986 3.6184
3.6219 3.6651 3.6748
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3.8018 3.8271 3.8551 3.8745 3.8990 3.9057 3.9355 3.9388 3.9510
3.9677 3.9835 4.0129 4.0140 4.0464 4.0716 4.0719 4.1016 4.1229
4.1329 4.1410 4.1622 4.1757 4.1951 4.2061 4.2317 4.2350 4.2812
4.2835 4.2912 4.3294 4.3371 4.3668 4.3726 4.3830 4.4314 4.4615
4.4755 4.5043 4.5054 4.5224 4.5470 4.5514 4.5777
4.5812 4.6144
4.6163 4.6347 4.6390 4.6658 4.6769 4.6961 4.7108 4.7162 4.7554
4.7557 4.7739 4.7830 4.7993 4.8173 4.8354 4.8451 4.8715 4.8903
4.9101 4.9155 4.9422
4.9525 4.9646 4.9810 5.0100 5.0277 5.0478
5.0587 5.0651 5.0899 5.1083 5.1126 5.1285 5.1482 5.1507 5.1981
5.2041 5.2268 5.2453 5.2609 5.2696 5.3040 5.3126 5.3424 5.3556
5.3817 5.4184 5.4200 5.4313 5.4411 5.4529 5.4656 5.4938 5.4994
5.5302 5.5459 5.5708 5.5758 5.6052 5.6344 5.6506 5.6793 5.6907
5.7168 5.7225 5.7370 5.7385 5.7693 5.7714 5.7859
5.7953 5.8080
5.8293 5.8390 5.8490 5.8789 5.8808 5.8981 5.9210 5.9365 5.9472
5.9615 5.9659 6.0003 6.0111 6.0123 6.0338 6.0435 6.0664 6.0730
6.0945 6.1042 6.1590
6.1592 6.1773 6.2037 6.2049 6.2180 6.2447
6.2652 6.2708 6.2763 6.2847 6.3059 6.3153 6.3256 6.3431 6.3443
6.3782 6.3860 6.3893 6.4254 6.4256 6.4454 6.4461 6.4684 6.4894
6.4937 6.5012 6.5041 6.5205 6.5398 6.5544 6.5699 6.5870 6.5984
6.5999 6.6100 6.6123 6.6361 6.6537 6.6660 6.6701 6.6868 6.6921
6.7059 6.7253 6.7482 6.7487 6.7712 6.7879 6.7891
6.8077 6.8243
6.8273 6.8592 6.8616 6.8770 6.8775 6.8892 6.8901 6.9117 6.9182
6.9190 6.9457 6.9564 6.9761 6.9853 7.0239 7.0280 7.0641 7.0715
7.0849 7.1032 7.1252
7.1277 7.1321 7.1399 7.1711 7.1722 7.1733
7.1915 7.2115 7.2285 7.2582 7.2699 7.2850 7.2978 7.3079 7.3197
7.3279 7.3482 7.3525 7.3775 7.3782 7.3951 7.4043 7.4295 7.4318
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7.8579 7.8830
7.8951 7.9155 7.9195 7.9400 7.9528 7.9644 7.9791 7.9956 7.9985
8.0221 8.0463 8.0490 8.0666 8.0686 8.0767 8.0823 8.0979 8.0981
8.1074 8.1111 8.1297
8.1437 8.1503 8.1583 8.1616 8.1920 8.2009
8.2103 8.2133 8.2269 8.2548 8.2958 8.3056 8.3093 8.3206 8.3616
8.3823 8.3826 8.4064 8.4345 8.4429 8.4594 8.4751 8.4794 8.4992
8.5093 8.5233 8.5556 8.5592 8.5918 8.5931 8.6065 8.6109 8.6239
8.6496 8.6549 8.6572 8.6719 8.6765 8.6823 8.6894 8.6952 8.7089
8.7194 8.7259 8.7290 8.7467 8.7568 8.7792 8.7874
8.7977 8.8136
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8.9043 8.9232 8.9335 8.9417 8.9658 8.9857 8.9859 9.0092 9.0206
9.0229 9.0315 9.0373
9.0404 9.0483 9.0578 9.0687 9.0784 9.0980
9.1094 9.1260 9.1567 9.1613 9.1822 9.1826 9.1976 9.2189 9.2240
9.2344 9.2716 9.3062 9.3150 9.3410 9.3511 9.3736 9.3944 9.4099
9.4172 9.4294 9.4397 9.4468 9.4724 9.4759 9.4866 9.4926 9.5121
9.5236 9.5467 9.5688 9.5792 9.6064 9.6116 9.6243 9.6288 9.6412
9.6537 9.6675 9.6694
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0.8744 0.9340 0.9361 0.9951 0.9995 1.0193 1.0865 1.0893 1.1197
1.1806 1.1870 1.1959 1.2219 1.2893 1.2921 1.3222 1.3487 1.3740
1.3997 1.4038 1.4447 1.5287 1.5441 1.5758 1.5966
1.5993 1.6479
1.6515 1.6835 1.6943 1.7437 1.7505 1.8008 1.8203 1.8669 1.8679
1.9001 1.9142 1.9279 1.9656 1.9839 2.0125 2.0279 2.0554 2.0880
2.0949 2.1088 2.1273
2.1425 2.1748 2.2069 2.2299 2.2429 2.2568
2.3015 2.3253 2.3335 2.3597 2.3847 2.3949 2.4167 2.4522 2.4582
2.4836 2.4988 2.5232 2.5494 2.5544 2.5899 2.6160 2.6360 2.6389
2.6621 2.6892 2.7144 2.7268 2.7458 2.8079 2.8510 2.8556 2.8631
2.8727 2.9012 2.9530 2.9630 3.0027 3.0058 3.0358 3.0413 3.0800
3.0838 3.1260 3.1418 3.1483 3.2038 3.2077 3.2478
3.2668 3.2898
3.2936 3.3315 3.3579 3.3755 3.3891 3.4045 3.4285 3.4395 3.4697
3.4972 3.5166 3.5402 3.5736 3.5762 3.5957 3.6096 3.6586 3.6614
3.6783 3.6890 3.6944
3.7354 3.7546 3.7657 3.7853 3.7925 3.8210
3.8213 3.8342 3.8676 3.8789 3.9036 3.9105 3.9202 3.9514 3.9528
3.9799 3.9943 4.0024 4.0130 4.0313 4.0433 4.0564 4.0802 4.0819
4.0980 4.1255 4.1552 4.1608 4.1797 4.1892 4.2292 4.2305 4.2605
4.2628 4.2776 4.3009 4.3034 4.3324 4.3395 4.3694 4.3717 4.3919
4.3928 4.4215 4.4366 4.4575 4.4752 4.4875 4.5288
4.5353 4.5574
4.5701 4.5844 4.6059 4.6067 4.6434 4.6455 4.6682 4.6961 4.7542
4.7695 4.7824 4.7938 4.8095 4.8381 4.8694 4.8801 4.8931 4.9297
4.9410 4.9613 4.9690
4.9788 4.9907 5.0156 5.0460 5.0569 5.0735
5.0906 5.1200 5.1335 5.1556 5.1765 5.1965 5.2171 5.2309 5.2356
5.2543 5.2567 5.2733 5.3014 5.3036 5.3221 5.3747 5.3939 5.4069
5.4278 5.4387 5.4543 5.4672 5.4828 5.5022 5.5091 5.5245 5.5427
5.5529 5.5765 5.5784 5.5902 5.5996 5.6404 5.6429 5.6637 5.6767
5.6790 5.6964 5.7008 5.7212 5.7340 5.7515 5.7603
5.7639 5.7710
5.7868 5.7901 5.8256 5.8563 5.8716 5.8804 5.9075 5.9209 5.9339
5.9563 5.9733 6.0044 6.0245 6.0352 6.0509 6.0558 6.0616 6.0762
6.0774 6.0932 6.0992
6.0998 6.1288 6.1430 6.1549 6.1731 6.1827
6.1872 6.1981 6.2133 6.2366 6.2409 6.2737 6.3045 6.3170 6.3247
6.3310 6.3512 6.3623 6.3669 6.3898 6.4078 6.4142 6.4209 6.4345
6.4487 6.4786 6.4938 6.4978 6.5290 6.5386 6.5571 6.5679 6.5798
6.6142 6.6242 6.6355 6.6603 6.6793 6.6925 6.6967 6.7103 6.7285
6.7453 6.7607 6.7690 6.7786 6.7938 6.8038 6.8344
6.8378 6.8727
6.8757 6.8877 6.8894 6.9094 6.9302 6.9315 6.9551 6.9606 6.9661
6.9910 7.0033 7.0127 7.0230 7.0266 7.0471 7.0608 7.0815 7.0951
7.1039 7.1191 7.1528
7.1623 7.1764 7.1881 7.2135 7.2372 7.2457
7.2635 7.2679 7.3000 7.3032 7.3308 7.3458 7.3501 7.3676 7.3757
7.3927 7.3978 7.4181 7.4261 7.4490 7.4505 7.4717 7.4726 7.4818
7.4853 7.5028 7.5036 7.5228 7.5265 7.5280 7.5419 7.5461 7.5566
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7.6703 7.6870 7.7131 7.7165 7.7249 7.7336 7.7809
7.7878 7.7892
7.8000 7.8178 7.8306 7.8624 7.8704 7.8749 7.9129 7.9330 7.9375
7.9851 7.9937 8.0047 8.0168 8.0267 8.0268 8.0368 8.0479 8.0675
8.0799 8.0845 8.0984
8.1133 8.1177 8.1210 8.1229 8.1402 8.1612
8.1614 8.1877 8.1939 8.2077 8.2183 8.2491 8.2494 8.2702 8.2892
8.2984 8.3304 8.3501 8.3541 8.3718 8.3939 8.4018 8.4485 8.4670
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8.8923 8.9037 8.9153 8.9216 8.9406 8.9745 8.9859 9.0180 9.0335
9.0406 9.0482 9.0787 9.0883 9.1031 9.1127 9.1143 9.1285 9.1344
9.1385 9.1401 9.1493
9.1666 9.1729 9.1787 9.1925 9.1945 9.1989
9.1990 9.2124 9.2163 9.2238 9.2785 9.2838 9.2951 9.2957 9.3031
9.3344 9.3609 9.3621 9.3721 9.3792 9.3802 9.3941 9.3957 9.4076
9.4103 9.4320 9.4407 9.4438 9.4685 9.4708 9.4810 9.4913 9.5041
9.5140 9.5195 9.5301 9.5313 9.5564 9.5760 9.5924 9.5997 9.6018
9.6133 9.6168 9.6230
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0.1000 0.1504 0.2063 0.2623 0.3217 0.4184 0.4349 0.4672 0.5340
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0.8637 0.8732 0.9077 0.9222 0.9654 1.0036 1.0299 1.0674 1.1134
1.1875 1.2076 1.2423 1.2517 1.2859 1.3226 1.3429 1.3760 1.3925
1.4194 1.4513 1.4690 1.5042 1.5239 1.5534 1.5775
1.6059 1.6363
1.6660 1.6876 1.7054 1.7411 1.7697 1.7921 1.8218 1.8331 1.8724
1.8826 1.9081 1.9186 1.9446 1.9644 2.0020 2.0257 2.0566 2.0705
2.1009 2.1192 2.1441
2.1554 2.1845 2.2198 2.2411 2.2556 2.2632
2.2968 2.3046 2.3254 2.3692 2.3786 2.4084 2.4249 2.4445 2.4560
2.4848 2.5042 2.5229 2.5498 2.5720 2.5760 2.6057 2.6179 2.6473
2.6770 2.7042 2.7309 2.7492 2.7692 2.7777 2.8174 2.8334 2.8422
2.8890 2.9232 2.9519 2.9588 2.9971 3.0106 3.0312 3.0607 3.0812
3.1116 3.1437 3.1545 3.1912 3.2015 3.2238 3.2375
3.2643 3.2931
3.3194 3.3402 3.3505 3.3800 3.3879 3.4118 3.4268 3.4509 3.4850
3.4925 3.5092 3.5463 3.5532 3.5713 3.5783 3.6024 3.6190 3.6320
3.6574 3.6813 3.7103
3.7191 3.7306 3.7399 3.7514 3.7869 3.8093
3.8149 3.8280 3.8448 3.8587 3.8699 3.8877 3.8993 3.9212 3.9388
3.9796 3.9867 3.9935 4.0217 4.0350 4.0726 4.0857 4.1028 4.1093
4.1299 4.1465 4.1560 4.1646 4.1918 4.2123 4.2275 4.2325 4.2474
4.2742 4.2975 4.3125 4.3357 4.3518 4.3609 4.3833 4.3881 4.4165
4.4365 4.4560 4.4654 4.4878 4.5005 4.5092 4.5269
4.5443 4.5696
4.5823 4.6097 4.6313 4.6486 4.6745 4.6901 4.6951 4.7088 4.7210
4.7456 4.7619 4.7734 4.8014 4.8253 4.8358 4.8608 4.8823 4.8920
4.9228 4.9442 4.9546
4.9837 4.9977 5.0138 5.0242 5.0317 5.0685
5.0888 5.0956 5.1064 5.1230 5.1562 5.1713 5.1937 5.2117 5.2213
5.2364 5.2565 5.2787 5.2979 5.3142 5.3210 5.3418 5.3543 5.3697
5.3878 5.3926 5.4026 5.4243 5.4459 5.4509 5.4873 5.4968 5.5086
5.5166 5.5436 5.5610 5.5756 5.5974 5.6186 5.6252 5.6593 5.6935
5.7075 5.7169 5.7354 5.7432 5.7537 5.7684 5.7911
5.7991 5.8134
5.8331 5.8438 5.8605 5.8838 5.8947 5.9041 5.9272 5.9341 5.9471
5.9616 5.9780 5.9840 6.0066 6.0346 6.0438 6.0640 6.0784 6.0921
6.1171 6.1222 6.1346
6.1517 6.1709 6.1852 6.2022 6.2170 6.2242
6.2430 6.2516 6.2721 6.2791 6.3079 6.3211 6.3366 6.3526 6.3655
6.3878 6.3999 6.4129 6.4207 6.4300 6.4406 6.4613 6.4753 6.4842
6.4897 6.4965 6.5069 6.5173 6.5352 6.5501 6.5653 6.5747 6.5843
6.6065 6.6149 6.6268 6.6340 6.6418 6.6659 6.6729 6.6875 6.7063
6.7118 6.7225 6.7399 6.7453 6.7606 6.7749 6.7865
6.8015 6.8141
6.8276 6.8430 6.8659 6.8814 6.8898 6.9031 6.9246 6.9290 6.9396
6.9526 6.9584 6.9728 6.9867 7.0092 7.0201 7.0381 7.0464 7.0617
7.0716 7.0816 7.0916
7.1043 7.1294 7.1392 7.1466 7.1627 7.1746
7.1872 7.2010 7.2185 7.2343 7.2528 7.2648 7.2752 7.3160 7.3280
7.3413 7.3568 7.3623 7.3751 7.3874 7.3994 7.4206 7.4341 7.4559
7.4687 7.4892 7.5048 7.5165 7.5444 7.5543 7.5658 7.5826 7.5987
7.6087 7.6324 7.6511 7.6551 7.6623 7.6835 7.6988 7.7132 7.7392
7.7504 7.7723 7.7913 7.8036 7.8143 7.8210 7.8324
7.8420 7.8594
7.8805 7.8964 7.9049 7.9124 7.9310 7.9389 7.9484 7.9576 7.9756
7.9798 7.9959 8.0098 8.0311 8.0586 8.0694 8.0791 8.1023 8.1108
8.1250 8.1443 8.1580
8.1692 8.1811 8.1981 8.2040 8.2219 8.2283
8.2464 8.2600 8.2749 8.2832 8.2960 8.3138 8.3244 8.3290 8.3380
8.3511 8.3575 8.3797 8.4035 8.4112 8.4203 8.4292 8.4365 8.4492
8.4588 8.4781 8.4894 8.5061 8.5236 8.5437 8.5595 8.5690 8.5792
8.5930 8.6025 8.6107 8.6204 8.6406 8.6500 8.6688 8.6796 8.6867
8.7024 8.7264 8.7422 8.7624 8.7724 8.7743 8.7899
8.7990 8.8042
8.8086 8.8272 8.8319 8.8513 8.8714 8.8885 8.8970 8.9136 8.9393
8.9523 8.9626 8.9952 9.0184 9.0340 9.0616 9.1078 9.1249 9.1313
9.1346 9.1420 9.1525
9.1635 9.1783 9.1834 9.1930 9.2002 9.2052
9.2145 9.2281 9.2324 9.2376 9.2481 9.2650 9.2787 9.2868 9.2974
9.3048 9.3127 9.3200 9.3414 9.3659 9.3708 9.3795 9.3884 9.4030
9.4183 9.4385 9.4479 9.4537 9.4683 9.4786 9.4931 9.5022 9.5059
9.5188 9.5246 9.5462 9.5724 9.5926 9.6013 9.6083 9.6527 9.6632
9.6888 9.7014 9.7432
9 -0.4454 -0.3607 -0.3468
-0.3468 -0.3292 -0.3292 -0.0870 0.0026 0.0026
0.0226 0.1378 0.1403 0.1403 0.2758 0.3535 0.3535 0.3718 0.4580
0.4580 0.5246 0.7440 0.7440 0.7471 0.8184 0.8418 0.8418 0.9374
0.9374 0.9588 1.0177 1.0177 1.1089 1.1259 1.1259 1.1477 1.1807
1.2002 1.2002 1.2326 1.2469 1.2795 1.2795 1.3345 1.3345 1.3353
1.3787 1.3787 1.4206 1.4615 1.4615 1.4616 1.4834
1.4996 1.4996
1.5635 1.5635 1.5925 1.6437 1.6475 1.6475 1.7193 1.7193 1.7410
1.8271 1.9113 1.9113 1.9246 1.9277 1.9627 1.9627 2.0914 2.0914
2.1250 2.2011 2.2011
2.2261 2.2785 2.3222 2.3222 2.3749 2.3749
2.3750 2.4143 2.4657 2.5214 2.5214 2.5300 2.5300 2.5334 2.5894
2.5956 2.5956 2.6330 2.6330 2.6703 2.6703 2.6887 2.6994 2.6994
2.7327 2.7494 2.7668 2.7668 2.8065 2.8065 2.8363 2.8424 2.8710
2.8710 2.9024 2.9024 2.9177 2.9291 2.9291 2.9624 2.9885 3.0158
3.0158 3.0489 3.0562 3.0562 3.0856 3.0856 3.1279
3.2170 3.2405
3.2405 3.2792 3.2792 3.3188 3.3451 3.3733 3.3733 3.3824 3.4201
3.4275 3.4275 3.4792 3.4792 3.4889 3.5368 3.5368 3.5942 3.5966
3.6116 3.6116 3.6193
3.6193 3.6289 3.6884 3.6884 3.6954 3.7314
3.7314 3.7647 3.7920 3.7920 3.8301 3.8767 3.8846 3.9005 3.9005
3.9369 3.9369 3.9573 3.9849 3.9849 4.0186 4.0186 4.0470 4.0646
4.1282 4.1282 4.1860 4.2290 4.2290 4.2549 4.3267 4.3267 4.3588
4.3721 4.3721 4.4537 4.4668 4.4847 4.4847 4.5213 4.5885 4.5926
4.5926 4.6322 4.6322 4.6829 4.6918 4.6918 4.7424
4.7550 4.7633
4.7633 4.7988 4.7988 4.8151 4.8439 4.8439 4.8514 4.8558 4.8558
4.8863 4.8863 4.8980 4.9067 4.9067 4.9435 4.9769 4.9774 4.9774
5.0079 5.0084 5.0084
5.0179 5.0354 5.0354 5.0492 5.0492 5.0520
5.0862 5.0959 5.0959 5.1415 5.1415 5.1540 5.1620 5.1712 5.1712
5.2061 5.2061 5.2341 5.2341 5.2539 5.2604 5.2841 5.2899 5.2899
5.3010 5.3011 5.3011 5.3269 5.3461 5.3461 5.3605 5.3605 5.3798
5.4201 5.4201 5.4256 5.4339 5.4501 5.4501 5.4762 5.5217 5.5359
5.5359 5.5675 5.5787 5.5787 5.5954 5.5954 5.6245
5.6498 5.6498
5.6976 5.6976 5.7023 5.7338 5.7338 5.8180 5.8436 5.8436 5.8713
5.8954 5.9335 5.9335 5.9430 5.9446 5.9600 5.9600 5.9933 5.9933
6.0252 6.0252 6.0279
6.0657 6.0657 6.0753 6.0895 6.0895 6.1010
6.1320 6.1423 6.1423 6.1593 6.1803 6.1803 6.1874 6.2253 6.2253
6.2736 6.2823 6.2823 6.3349 6.3561 6.3702 6.3702 6.4033 6.4230
6.4230 6.4556 6.4829 6.4976 6.4976 6.5694 6.5694 6.5941 6.5941
6.5992 6.6038 6.6840 6.6840 6.7201 6.7315 6.7315 6.7580 6.7768
6.7768 6.8361 6.8562 6.8562 6.9435 6.9435 6.9591
6.9592 6.9592
6.9604 7.0395 7.0395 7.0548 7.0953 7.1332 7.1332 7.1477 7.1564
7.1564 7.1631 7.1816 7.1885 7.1885 7.2047 7.2047 7.2160 7.2242
7.2427 7.2427 7.2610
7.2738 7.2738 7.2876 7.3099 7.3147 7.3147
7.3337 7.3337 7.4288 7.4799 7.4858 7.4858 7.5194 7.5233 7.5233
7.5410 7.5410 7.5600 7.5631 7.5631 7.5831 7.5831 7.5946 7.6153
7.6188 7.6188 7.6522 7.6522 7.6722 7.6791 7.6926 7.6926 7.7035
7.7106 7.7106 7.7208 7.7208 7.7279 7.7431 7.7431 7.7542 7.7542
7.7615 7.7695 7.7738 7.7738 7.8154 7.8365 7.8548
7.8548 7.8937
7.9453 7.9453 7.9605 7.9609 7.9618 7.9618 7.9754 7.9969 7.9969
8.0157 8.0368 8.0368 8.0475 8.0606 8.0606 8.0858 8.0858 8.0907
8.1471 8.1550 8.1554
8.1554 8.1871 8.1871 8.1912 8.1950 8.1950
8.2022 8.2022 8.2346 8.2346 8.2434 8.2533 8.2533 8.2696 8.2722
8.2722 8.2814 8.2859 8.2954 8.2954 8.3092 8.3092 8.3388 8.3417
8.3847 8.3847 8.4043 8.4048 8.4048 8.4523 8.4597 8.4608 8.4608
8.4678 8.4678 8.4771 8.4883 8.4883 8.5044 8.5096 8.5249 8.5249
8.5376 8.5376 8.5477 8.5678 8.5827 8.5827 8.5881
8.5908 8.5908
8.6031 8.6031 8.6456 8.6456 8.6487 8.6771 8.7092 8.7092 8.7222
8.7438 8.7438 8.7871 8.7900 8.7976 8.7980 8.7980 8.8081 8.8081
8.8446 8.8446 8.8546
8.8679 8.8679 8.8840 8.9251 8.9251 8.9437
8.9964 8.9964 9.0060 9.0060 9.0156 9.0240 9.0323 9.0323 9.0755
9.0875 9.0875 9.1062 9.1062 9.1157 9.1435 9.1562 9.1963 9.1963
9.3014 9.3014 9.3185 9.4850 9.5357 9.5357 9.5542 9.5542 9.5691
9.5691 9.5799 9.6156 9.6156 9.6277 9.6651 9.6651 9.6728 9.7116
21.0687 21.0687 21.1931
10 -0.4276 -0.3586 -0.3586
-0.3473 -0.3473 -0.3380 -0.2083 -0.0311 -0.0311
0.0128 0.1710 0.1710 0.2393 0.2916 0.3666 0.3666 0.4465 0.5373
0.5373 0.5776 0.6357 0.6357 0.7251 0.8430 0.8459 0.8523 0.8523
0.9145 0.9145 0.9378 0.9378 1.0020 1.0748 1.0947 1.1080 1.1312
1.1312 1.1420 1.1420 1.2149 1.2484 1.2484 1.3400 1.3817 1.3817
1.4085 1.4085 1.4740 1.5175 1.5175 1.5730 1.5949
1.5949 1.5965
1.6377 1.6377 1.6807 1.7513 1.7513 1.7541 1.8409 1.8409 1.8601
1.8712 1.8712 1.8892 1.8892 1.9087 1.9328 2.0233 2.0233 2.0238
2.0794 2.1584 2.1584
2.1750 2.2192 2.2257 2.2257 2.2394 2.2821
2.2821 2.3324 2.3582 2.3582 2.4011 2.4585 2.4585 2.4648 2.5210
2.5210 2.5241 2.5948 2.5948 2.6549 2.6549 2.6636 2.6984 2.6984
2.7112 2.7193 2.7988 2.7988 2.8477 2.8477 2.8640 2.8680 2.8923
2.9024 2.9024 2.9652 2.9652 3.0118 3.0251 3.0418 3.0418 3.0811
3.0877 3.0877 3.1195 3.1195 3.1586 3.1587 3.1587
3.2105 3.2271
3.2271 3.2789 3.2965 3.3292 3.3292 3.3668 3.3668 3.3856 3.4126
3.4126 3.4244 3.4884 3.4958 3.4958 3.4972 3.5539 3.5539 3.6050
3.6050 3.6261 3.6261
3.6538 3.6728 3.6846 3.6846 3.7372 3.7725
3.7927 3.7927 3.8666 3.8666 3.9032 3.9557 3.9557 3.9614 3.9884
4.0138 4.0138 4.0708 4.0721 4.0721 4.0799 4.1145 4.1145 4.1616
4.1616 4.1781 4.2342 4.2342 4.2470 4.2605 4.2605 4.2636 4.3080
4.3080 4.3507 4.3553 4.3553 4.3724 4.4155 4.4155 4.4202 4.4376
4.5010 4.5010 4.5038 4.5156 4.5439 4.5439 4.5831
4.5831 4.6142
4.6142 4.6176 4.6803 4.7058 4.7298 4.7298 4.7650 4.7734 4.7734
4.8318 4.8318 4.8386 4.8572 4.8803 4.8803 4.9003 4.9126 4.9126
4.9364 4.9543 4.9543
4.9756 4.9756 4.9785 4.9905 4.9905 5.0143
5.0543 5.0826 5.0826 5.1399 5.1399 5.1461 5.1901 5.1901 5.1966
5.2246 5.2246 5.2382 5.2414 5.2415 5.2415 5.2905 5.2905 5.3285
5.3589 5.3737 5.3994 5.3994 5.4195 5.4195 5.4196 5.4637 5.4637
5.4816 5.4816 5.5061 5.5061 5.5131 5.5485 5.5735 5.5996 5.5996
5.6592 5.6904 5.6904 5.7328 5.7769 5.7769 5.7815
5.7941 5.7941
5.8018 5.8326 5.8326 5.8478 5.8545 5.8819 5.8819 5.9181 5.9207
5.9207 5.9432 5.9697 5.9697 5.9872 6.0070 6.0070 6.0551 6.0552
6.0552 6.0739 6.0739
6.1167 6.1306 6.1306 6.1396 6.1981 6.1981
6.1997 6.2565 6.2703 6.2806 6.2806 6.3137 6.3137 6.3355 6.3785
6.3785 6.3947 6.3947 6.4183 6.4341 6.4341 6.4676 6.4900 6.4917
6.4989 6.4989 6.5397 6.5432 6.5432 6.5673 6.5673 6.5990 6.5990
6.6197 6.6307 6.6307 6.6568 6.6570 6.6817 6.6922 6.6922 6.7049
6.7049 6.7443 6.7443 6.7558 6.7641 6.7644 6.7644
6.7824 6.7874
6.7874 6.8273 6.8593 6.8593 6.8904 6.8904 6.9103 6.9119 6.9442
7.0190 7.0190 7.0337 7.0537 7.0537 7.0821 7.0821 7.1052 7.1497
7.1519 7.1519 7.1544
7.1908 7.1908 7.2265 7.2466 7.2466 7.2694
7.2841 7.2841 7.3335 7.3335 7.3470 7.3470 7.3499 7.3649 7.3928
7.3986 7.3986 7.4414 7.4414 7.4531 7.4801 7.4801 7.4927 7.4987
7.4987 7.5315 7.5570 7.5570 7.5572 7.5625 7.5755 7.5755 7.6152
7.6248 7.6248 7.6497 7.6497 7.6621 7.6621 7.6916 7.7188 7.7248
7.7248 7.7388 7.7524 7.7524 7.7560 7.8592 7.8592
7.8715 7.8727
7.8777 7.8777 7.8991 7.8996 7.8996 7.9723 8.0129 8.0129 8.0680
8.0694 8.0694 8.0821 8.0821 8.1190 8.1208 8.1208 8.1265 8.1368
8.1503 8.1503 8.1875
8.2167 8.2167 8.2248 8.2296 8.2319 8.2319
8.2420 8.2420 8.2764 8.2764 8.2894 8.3026 8.3026 8.3181 8.3312
8.3368 8.3368 8.3578 8.3609 8.3609 8.4005 8.4005 8.4163 8.4195
8.4282 8.4282 8.4294 8.4328 8.4328 8.4780 8.4924 8.4924 8.5082
8.5093 8.5093 8.5379 8.5623 8.5623 8.5807 8.5853 8.5853 8.6159
8.6367 8.6432 8.6432 8.6652 8.6652 8.7297 8.7925
8.7925 8.8060
8.8393 8.8393 8.8748 8.8827 8.8827 8.9308 8.9468 8.9468 8.9599
8.9798 8.9881 8.9881 9.0046 9.0046 9.0372 9.0453 9.0453 9.0541
9.0709 9.0709 9.0787
9.0863 9.0863 9.0950 9.0950 9.0987 9.1117
9.1117 9.1321 9.1696 9.1703 9.1703 9.1862 9.1933 9.1933 9.2696
9.2705 9.2705 9.2856 9.2894 9.2923 9.2923 9.3103 9.3103 9.3468
9.3468 9.3627 9.3761 9.3959 9.3959 9.4189 9.4265 9.4265 9.4280
9.4403 9.4444 9.4444 9.4499 9.5350 9.5350 9.5531 9.5844 9.5844
9.5973 9.6406 9.6406
Test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 1.000000
max sum_G |a(n,k,G)| = 1.000000
Test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n',k,G) = 0.000000
max sum_G a(n,k,G)* a(n',k,G) =
0.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 2.1752E-06; max= 2.7103E-04
-0.1250 -0.2500 0.0000 1 2.71033E-04 kpt; spin; max resid(k); each band:
3.76E-10 9.57E-11 5.07E-11 4.33E-11 6.20E-11 1.25E-11 3.59E-10
2.69E-10
2.37E-10 2.96E-10 2.30E-10 1.91E-10 2.42E-10 2.32E-10 3.07E-10 7.83E-11
2.57E-10 1.03E-10 2.42E-10 2.29E-10 1.44E-10 2.38E-10 2.09E-10 1.18E-10
2.80E-10 2.79E-10 9.15E-07 2.94E-06 3.62E-05 2.71E-04
-0.1250 0.5000 0.0000 1 8.78306E-05 kpt; spin; max resid(k); each band:
3.91E-10 4.74E-11 3.66E-11 1.75E-11 2.82E-11 2.29E-10 3.17E-10 3.15E-10
2.46E-10 3.18E-10 1.92E-10 1.23E-10 2.74E-10 3.59E-10 2.37E-10
9.51E-11
2.13E-10 1.18E-10 1.67E-10 2.57E-10 1.07E-10 1.21E-10 4.90E-10 4.13E-10
8.65E-10 1.51E-08 6.45E-08 5.77E-07 3.31E-05 8.78E-05
-0.2500 -0.3750 0.0000 1 1.99779E-07 kpt; spin; max resid(k); each band:
3.94E-10 4.22E-11 1.28E-10 7.91E-11 1.18E-10 1.12E-11 3.35E-10 2.62E-10
2.46E-10 3.27E-10 2.72E-10 2.64E-10 1.77E-10 2.79E-10 3.08E-10 6.14E-11
2.20E-10 8.93E-11 2.17E-10 8.36E-11 2.00E-10 2.30E-10 5.69E-11 5.72E-10
2.81E-10 3.91E-10 8.36E-10 2.00E-07 2.56E-08 6.47E-08
-0.1250 -0.3750 0.1250 1 1.32874E-05 kpt; spin; max resid(k); each band:
3.96E-10 5.82E-11 2.90E-11 4.60E-11 6.50E-11 1.93E-10 3.18E-10 2.93E-10
2.65E-10 2.83E-10 2.26E-10 2.76E-10 2.16E-10 2.81E-10 2.15E-10 2.17E-10
1.26E-10 1.92E-10 1.80E-10 1.53E-10 1.80E-10 1.46E-10 2.54E-10 4.35E-10
5.06E-10 6.19E-10 2.09E-09 4.53E-08 6.51E-07 1.33E-05
-0.1250
0.2500 0.0000 1 3.17824E-05 kpt; spin; max resid(k); each band:
3.70E-10 2.43E-11 6.00E-11 4.41E-11 9.11E-11 6.73E-11 3.37E-10 2.70E-10
2.74E-10 2.96E-10 2.48E-10 1.33E-10 2.94E-10 9.02E-11 3.30E-10 1.78E-10
2.53E-10 1.26E-10 1.90E-10 9.83E-11 1.95E-10 1.35E-10 3.20E-10 1.63E-10
3.44E-10 8.49E-09 4.84E-07 2.33E-07 3.18E-05 5.28E-06
-0.2500 0.3750 0.0000 1 2.91323E-05 kpt; spin; max resid(k); each band:
4.18E-10
1.09E-10 1.04E-11 3.68E-11 4.81E-11 2.85E-10 2.89E-10 3.11E-10
2.19E-10 2.90E-10 2.62E-10 1.35E-10 2.82E-10 3.36E-10 8.59E-11 2.28E-10
2.04E-10 2.04E-10 1.29E-10 1.70E-10 1.93E-10 2.52E-10 2.86E-10 6.14E-10
7.16E-10
8.83E-09 1.59E-08 2.91E-05 1.23E-05 1.63E-05
-0.3750 0.5000 0.0000 1 2.25699E-05 kpt; spin; max resid(k); each band:
4.15E-10 3.68E-11 3.29E-11 5.62E-11 9.09E-12 3.64E-10 2.50E-10 2.60E-10
2.55E-10 3.05E-10
2.91E-10 3.05E-10 1.70E-10 3.63E-10 6.23E-11 2.18E-10
1.20E-10 2.23E-10 2.00E-10 6.35E-11 2.27E-10 3.87E-11 1.79E-10 2.23E-10
3.23E-10 2.30E-10 7.19E-10 3.36E-08 2.26E-05 2.98E-06
-0.2500 0.5000 0.1250 1
3.93406E-05 kpt; spin; max resid(k); each band:
3.97E-10 4.30E-11 4.64E-11 3.14E-11 4.00E-11 2.90E-10 2.50E-10 2.84E-10
2.70E-10 2.83E-10 2.09E-10 2.67E-10 2.49E-10 3.10E-10 1.49E-10 1.89E-10
1.93E-10 1.68E-10
1.94E-10 1.91E-10 1.66E-10 1.75E-10 2.06E-10 8.01E-10
1.99E-10 6.35E-10 1.83E-08 4.71E-06 3.93E-05 2.08E-05
-0.1250 0.0000 0.0000 1 4.04187E-06 kpt; spin; max resid(k); each band:
3.66E-10 7.45E-11 5.36E-11
5.36E-11 2.93E-11 2.87E-11 3.64E-10 2.52E-10
2.57E-10 2.79E-10 2.60E-10 1.29E-10 1.39E-10 3.77E-10 1.24E-10 1.07E-10
2.62E-10 1.41E-10 8.19E-11 3.52E-10 1.21E-10 2.09E-10 2.71E-10 1.67E-10
2.58E-10 5.28E-10 8.56E-10
1.85E-07 4.04E-06 5.91E-07
-0.3750 0.0000 0.0000 1 1.22608E-05 kpt; spin; max resid(k); each band:
3.83E-10 5.23E-11 5.29E-11 7.97E-12 7.89E-12 1.99E-10 3.15E-10 2.67E-10
2.67E-10 3.36E-10 1.62E-10 1.16E-10
2.50E-10 3.52E-10 9.61E-11 8.88E-11
3.29E-10 9.78E-11 1.08E-10 2.49E-10 1.03E-10 6.90E-11 3.04E-10 1.63E-09
4.91E-09 4.50E-10 4.92E-08 1.20E-08 1.23E-05 2.48E-06
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 2.7482E-29; max dE/dt= 3.3658E-29; dE/dt below (all hartree)
1
0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000
0.00000000000000
2 1.50815505078000 1.50815505078000 1.50815505078000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 2.4106750E-30
2.9524619E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 1.2396189E-28
1.5182168E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.400000000000 11.400000000000 11.400000000000 bohr
= 6.032620203120 6.032620203120 6.032620203120 angstroms
Fermi (or HOMO) energy (hartree) =
0.00259 Average Vxc (hartree)= -0.34015
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 30, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.43757 -0.36807 -0.36618 -0.35933
-0.34783 -0.32836 -0.13851 -0.03534
-0.03296 0.06203 0.11091 0.18535 0.18659 0.28939 0.33369 0.38065
0.40849 0.47691 0.51544 0.62618 0.63909 0.64027 0.72830 0.76364
0.80102
0.85361 0.92715 0.95258 0.98073 1.01673
kpt# 2, nband= 30, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord)
-0.42136 -0.36974 -0.36947 -0.35734 -0.34840 -0.31814 -0.23106 -0.07344
-0.04681 0.05037 0.15730 0.19192 0.25112 0.32275 0.37532 0.40242
0.42160 0.49119 0.54922 0.61390 0.66547 0.69952 0.73403 0.78088
0.78250 0.84109 0.85135 0.87073 0.90102
0.93752
kpt# 3, nband= 30, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord)
-0.42557 -0.36159 -0.35222 -0.34781 -0.33144 -0.32274 -0.19154 -0.07705
-0.06527 0.07568 0.10230 0.22158
0.24295 0.30921 0.40590 0.41792
0.46557 0.50944 0.54737 0.56470 0.58529 0.64751 0.68469 0.77144
0.80498 0.82566 0.86664 0.90078 0.90806 0.92860
kpt# 4, nband= 30, wtk= 0.18750
, kpt= -0.1250 -0.3750 0.1250 (reduced coord)
-0.42220 -0.36701 -0.35390 -0.34505 -0.33602 -0.32332 -0.21217 -0.09873
-0.05430 0.08508 0.14565 0.19043 0.23851 0.32444 0.37935 0.40996
0.44234 0.51266 0.55292 0.61612 0.62925 0.67560 0.73011 0.75459
0.79056 0.81290 0.83587 0.87347 0.88828 0.93668
kpt# 5, nband= 30, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord)
-0.42984 -0.36218 -0.36176 -0.34687 -0.34628 -0.32425 -0.17432 -0.06709
-0.01933 0.05186 0.16467 0.16562 0.19743 0.31961 0.32701 0.38119
0.43294 0.50426 0.55999 0.60471 0.63494
0.65076 0.68549 0.77497
0.80589 0.86230 0.89809 0.90985 0.95664 0.97404
kpt# 6, nband= 30, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord)
-0.42154 -0.36596 -0.35861 -0.34510
-0.33687 -0.31648 -0.23219 -0.11743
-0.05589 0.07559 0.17056 0.22188 0.24154 0.30003 0.35863 0.41882
0.47822 0.55440 0.55854 0.56710 0.69654 0.70211 0.72128 0.73830
0.76732
0.79502 0.81883 0.87169 0.87399 0.90933
kpt# 7, nband= 30, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord)
-0.42061 -0.36669 -0.36283 -0.34330 -0.33313 -0.32161 -0.23662 -0.10157
-0.08407 0.06795 0.09511 0.27244 0.29456 0.33752 0.42585 0.43456
0.48670 0.49675 0.56713 0.61693 0.61887 0.63329 0.65473 0.69356
0.75143 0.75668 0.80243 0.87443 0.93404
0.93615
kpt# 8, nband= 30, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord)
-0.41400 -0.35377 -0.34468 -0.33272 -0.32969 -0.29935 -0.23841 -0.11676
-0.08512 0.10001 0.15039 0.20629
0.26230 0.32170 0.41840 0.43494
0.46724 0.53402 0.56526 0.60029 0.63836 0.67771 0.70355 0.73603
0.75277 0.78545 0.83500 0.86376 0.87321 0.90775
kpt# 9, nband= 30, wtk= 0.03125
, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.44542 -0.36075 -0.34683 -0.34683 -0.32921 -0.32921 -0.08696 0.00259
0.00259 0.02257 0.13777 0.14025 0.14025 0.27582 0.35352 0.35352
0.37182 0.45802 0.45802 0.52460 0.74397 0.74397 0.74711 0.81836
0.84184 0.84184 0.93743 0.93744 0.95881 1.01773
kpt# 10, nband= 30, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord)
-0.42756 -0.35855 -0.35855 -0.34727 -0.34727 -0.33799 -0.20827 -0.03114
-0.03114 0.01276 0.17097 0.17097 0.23935 0.29163 0.36656 0.36656
0.44647 0.53725 0.53725 0.57755 0.63566
0.63566 0.72514 0.84303
0.84594 0.85234 0.85234 0.91446 0.91452 0.93776
,Min el dens= 6.4683E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
, next min= 1.7556E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000
,Max el dens= 6.7821E-01 el/bohr^3 at reduced coord.
0.1250 0.9167 0.9167
, next max= 6.7821E-01 el/bohr^3 at reduced coord. 0.0417 0.9167 0.9167
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.50198993222120E+01
Hartree energy = 1.52670090489569E+01
XC energy = -8.38680088979355E+00
Ewald energy = -4.35839876527071E+01
PspCore energy = 4.51902628923048E+00
Loc. psp. energy= -2.60712033980144E+01
NL psp energy= -3.34873276373882E+01
>>>>>>>>> Etotal= -5.67233849175039E+01
Other information on the energy :
Total energy(eV)= -1.54352183713170E+03 ; Band energy (Ha)= -4.9864791605E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54609270E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.54609270E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.54609270E-02 sigma(2 1)=
0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.4909E+02 GPa]
- sigma(1 1)= 7.49086236E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.49086236E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)=
7.49086236E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
mkfilename : getkss/=0, take file _KSS from output of DATASET 1.
CHIEPS: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.7000000 5.7000000 G(1)= -0.0877193 0.0877193 0.0877193
R(2)= 5.7000000 0.0000000 5.7000000 G(2)= 0.0877193
-0.0877193 0.0877193
R(3)= 5.7000000 5.7000000 0.0000000 G(3)= 0.0877193 0.0877193 -0.0877193
Unit cell volume ucvol= 3.7038600E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01
degrees
k eigenvalues [eV]
1 -11.91 -10.02 -9.96 -9.78 -9.47 -8.94 -3.77 -0.96 -0.90 1.69
3.02 5.04 5.08 7.87 9.08 10.36 11.12 12.98 14.03 17.04
17.39 17.42 19.82 20.78 21.80 23.23 25.23 25.92 26.69 27.66
2 -11.47 -10.06 -10.05 -9.72 -9.48 -8.66 -6.29 -2.00 -1.27 1.37
4.28 5.22 6.83 8.78 10.21 10.95 11.47 13.37 14.95 16.70
18.11 19.03 19.97 21.25 21.29 22.89
23.17 23.69 24.52 25.48
3 -11.58 -9.84 -9.58 -9.46 -9.02 -8.78 -5.21 -2.10 -1.78 2.06
2.78 6.03 6.61 8.41 11.05 11.37 12.67 13.86 14.89 15.37
15.93 17.62 18.63 20.99 21.90 22.47
23.58 24.51 24.71 25.27
4 -11.49 -9.99 -9.63 -9.39 -9.14 -8.80 -5.77 -2.69 -1.48 2.32
3.96 5.18 6.49 8.83 10.32 11.16 12.04 13.95 15.05 16.77
17.12 18.38 19.87 20.53 21.51 22.12
22.75 23.77 24.17 25.49
5 -11.70 -9.86 -9.84 -9.44 -9.42 -8.82 -4.74 -1.83 -0.53 1.41
4.48 4.51 5.37 8.70 8.90 10.37 11.78 13.72 15.24 16.46
17.28 17.71 18.65 21.09 21.93 23.46
24.44 24.76 26.03 26.50
6 -11.47 -9.96 -9.76 -9.39 -9.17 -8.61 -6.32 -3.20 -1.52 2.06
4.64 6.04 6.57 8.16 9.76 11.40 13.01 15.09 15.20 15.43
18.95 19.11 19.63 20.09 20.88 21.63
22.28 23.72 23.78 24.74
7 -11.45 -9.98 -9.87 -9.34 -9.06 -8.75 -6.44 -2.76 -2.29 1.85
2.59 7.41 8.02 9.18 11.59 11.82 13.24 13.52 15.43 16.79
16.84 17.23 17.82 18.87 20.45 20.59
21.84 23.79 25.42 25.47
8 -11.27 -9.63 -9.38 -9.05 -8.97 -8.15 -6.49 -3.18 -2.32 2.72
4.09 5.61 7.14 8.75 11.39 11.84 12.71 14.53 15.38 16.33
17.37 18.44 19.14 20.03 20.48 21.37
22.72 23.50 23.76 24.70
9 -12.12 -9.82 -9.44 -9.44 -8.96 -8.96 -2.37 0.07 0.07 0.61
3.75 3.82 3.82 7.51 9.62 9.62 10.12 12.46 12.46 14.28
20.24 20.24 20.33 22.27 22.91 22.91
25.51 25.51 26.09 27.69
10 -11.63 -9.76 -9.76 -9.45 -9.45 -9.20 -5.67 -0.85 -0.85 0.35
4.65 4.65 6.51 7.94 9.97 9.97 12.15 14.62 14.62 15.72
17.30 17.30 19.73 22.94 23.02 23.19
23.19 24.88 24.88 25.52
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.393539
max sum_G |a(n,k,G)| = 0.994178
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) =
0.000000
max sum_G a(n,k,G)* a(n",k,G) = 0.269804
setmesh: mesh size selected = 12x 12x 12
setmesh: total size of FFT array nr = 1728
number of q-points found 19
find q-points q = k - k1 and translate in first BZ
q-points [reduced coordinates]
0.000010 0.000020 0.000030
0.375000 0.500000 0.125000
-0.125000 0.125000 0.000000
0.375000 0.375000 0.250000
0.000000 0.250000
-0.250000
0.250000 0.500000 0.000000
-0.125000 0.000000 -0.125000
0.375000 0.375000 0.000000
0.000000 0.375000 -0.125000
-0.125000 0.125000 -0.250000
0.250000
0.250000 0.250000
-0.375000 -0.250000 -0.625000
-0.375000 0.375000 0.000000
-0.375000 0.250000 0.125000
-0.500000 -0.375000 0.125000
-0.500000 -0.500000 0.000000
0.250000 0.500000 -0.250000
0.250000 0.000000 0.250000
0.500000 0.500000 0.500000
total number of electrons per unit cell = 12.0040 *****( I think it should be about 18 according to the occ)*********
average of density, n = 0.0324
r_s = 1.9457
omega_plasma = 17.3657[eV]
calculating at frequencies omega [eV]:
1 0.00 0.00
2 0.00 16.70
dielectric constant = 69.0557 *******( too larger than the set value!)******
dielectric constant without local fields = 72.5366
================================================================================
== DATASET 3 ==================================================================
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
mkfilename : getkss/=0, take file _KSS from output of DATASET 1.
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.7000000 5.7000000 G(1)= -0.0877193 0.0877193 0.0877193
R(2)= 5.7000000 0.0000000 5.7000000 G(2)= 0.0877193
-0.0877193 0.0877193
R(3)= 5.7000000 5.7000000 0.0000000 G(3)= 0.0877193 0.0877193 -0.0877193
Unit cell volume ucvol= 3.7038600E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01
degrees
k eigenvalues [eV]
1 -11.91 -10.02 -9.96 -9.78 -9.47 -8.94 -3.77 -0.96 -0.90 1.69
3.02 5.04 5.08 7.87 9.08 10.36 11.12 12.98 14.03 17.04
17.39 17.42 19.82 20.78 21.80 23.23 25.23 25.92 26.69 27.66
2 -11.47 -10.06 -10.05 -9.72 -9.48 -8.66 -6.29 -2.00 -1.27 1.37
4.28 5.22 6.83 8.78 10.21 10.95 11.47 13.37 14.95 16.70
18.11 19.03 19.97 21.25 21.29 22.89
23.17 23.69 24.52 25.48
3 -11.58 -9.84 -9.58 -9.46 -9.02 -8.78 -5.21 -2.10 -1.78 2.06
2.78 6.03 6.61 8.41 11.05 11.37 12.67 13.86 14.89 15.37
15.93 17.62 18.63 20.99 21.90 22.47
23.58 24.51 24.71 25.27
4 -11.49 -9.99 -9.63 -9.39 -9.14 -8.80 -5.77 -2.69 -1.48 2.32
3.96 5.18 6.49 8.83 10.32 11.16 12.04 13.95 15.05 16.77
17.12 18.38 19.87 20.53 21.51 22.12
22.75 23.77 24.17 25.49
5 -11.70 -9.86 -9.84 -9.44 -9.42 -8.82 -4.74 -1.83 -0.53 1.41
4.48 4.51 5.37 8.70 8.90 10.37 11.78 13.72 15.24 16.46
17.28 17.71 18.65 21.09 21.93 23.46
24.44 24.76 26.03 26.50
6 -11.47 -9.96 -9.76 -9.39 -9.17 -8.61 -6.32 -3.20 -1.52 2.06
4.64 6.04 6.57 8.16 9.76 11.40 13.01 15.09 15.20 15.43
18.95 19.11 19.63 20.09 20.88 21.63
22.28 23.72 23.78 24.74
7 -11.45 -9.98 -9.87 -9.34 -9.06 -8.75 -6.44 -2.76 -2.29 1.85
2.59 7.41 8.02 9.18 11.59 11.82 13.24 13.52 15.43 16.79
16.84 17.23 17.82 18.87 20.45 20.59
21.84 23.79 25.42 25.47
8 -11.27 -9.63 -9.38 -9.05 -8.97 -8.15 -6.49 -3.18 -2.32 2.72
4.09 5.61 7.14 8.75 11.39 11.84 12.71 14.53 15.38 16.33
17.37 18.44 19.14 20.03 20.48 21.37
22.72 23.50 23.76 24.70
9 -12.12 -9.82 -9.44 -9.44 -8.96 -8.96 -2.37 0.07 0.07 0.61
3.75 3.82 3.82 7.51 9.62 9.62 10.12 12.46 12.46 14.28
20.24 20.24 20.33 22.27 22.91 22.91
25.51 25.51 26.09 27.69
10 -11.63 -9.76 -9.76 -9.45 -9.45 -9.20 -5.67 -0.85 -0.85 0.35
4.65 4.65 6.51 7.94 9.97 9.97 12.15 14.62 14.62 15.72
17.30 17.30 19.73 22.94 23.02 23.19
23.19 24.88 24.88 25.52
test on the normalization of the wavefunctions
min sum_G |a(n,k,G)| = 0.975887
max sum_G |a(n,k,G)| = 0.999994
test on the orthogonalization of the wavefunctions
min sum_G a(n,k,G)* a(n",k,G) =
0.000000
max sum_G a(n,k,G)* a(n",k,G) = 0.011150
setmesh: mesh size selected = 18x 18x 18
setmesh: total size of FFT array nr = 5832
total number of electrons per unit cell = 17.8857
average of density, n = 0.0483
r_s = 1.7035
omega_plasma = 21.1973 [eV]
SIGMA fundamental parameters:
PLASMON POLE MODEL
number of plane-waves for SigmaX 725
number of plane-waves for SigmaC and W 113
number of plane-waves for wavefunctions 537
number of bands 30
number of k-points in IBZ 10
number of q-points in IBZ 19
number of symmetry operations 24
number of k-points in BZ 256
number of q-points in BZ 256
number of omega for sigma on real axis 9
deltae [eV] 0.25
number of omega for sigma on real axis 1
max omega for sigma on real axis [eV] 0.00
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix 113
number of plane-waves for wavefunctions 59
number of bands 30
number of q-points in IBZ 19
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
k = -0.125 0.000 0.000
Band E0 <VxcLDA> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
14 7.506 -9.189 -4.123 -4.294 0.803 -0.245 -8.569 0.620 8.125
15 9.620 -
8.930 -3.299 -4.402 0.795 -0.257 -7.953 0.978 10.597
E^0_gap 0.544
E^GW_gap 0.544
DeltaE^GW_gap ********
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.1400000000E+01 1.1400000000E+01 1.1400000000E+01 Bohr
amu 1.14820000E+02 7.49215900E+01
bdgw3 14 15
diemac 1.20000000E+01
ecut 1.00000000E+01 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 3.60000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 1.20000000E+01
Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 2.10000000E+00 Hartree
ecutwfn3 1.00000000E+01 Hartree
etotal1 -5.6723384918E+01
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
fcart1 -2.9524618675E-30 0.0000000000E+00 2.9524618675E-30
2.9524618675E-30 0.0000000000E+00 -2.9524618675E-30
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
getscr1 0
getscr2 0
getscr3 -1
getkss1 0
getkss2 -1
getkss3 -2
ixc 7
jdtset 1 2 3
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-
1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01
0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-
1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptgw3 -1.25000000E-01 0.00000000E+00 0.00000000E+00
kptrlen 4.56000000E+01
kptopt 1
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
P mkmem 10
natom 2
nband 30
ndtset 3
ngfft 24 24 24
nkptgw1 0
nkptgw2 0
nkptgw3 1
nkpt 10
nstep 15
nsym 24
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000
2.000000 2.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000
0.000000 0.000000 0.000000 0.000000 0.000000
optdriver1 0
optdriver2 3
optdriver3 4
ppmfrq1 0.00000000E+00 Hartree
ppmfrq2 6.13713720E-01 Hartree
ppmfrq3 0.00000000E+00
Hartree
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 2.5460926984E-02 2.5460926984E-02 2.5460926984E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symmorphi 0
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
toldfe 1.00000000E-06 Hartree
typat 1 2
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.5081550508E+00 1.5081550508E+00 1.5081550508E+00
xcart 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00
2.8500000000E+00 2.8500000000E+00 2.8500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01
2.5000000000E-01
znucl 49.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 1393.6 23.23 0.387
- Total wall clock time (s,m,h): 1524.1 25.40 0.423
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- screenin/=fourdp 734.432 52.7 776.935 51.0 1
- fourdp 383.568 27.5 409.455 26.9 1854598
- nonlop(apply) 75.320 5.4 92.281 6.1 22078
- outkss(diago) 69.960 5.0 82.579 5.4 10
- sigma/=fourdp
67.681 4.9 91.704 6.0 1
- fourwf(pot) 20.060 1.4 24.839 1.6 16480
- outkss(k-loop2) 14.400 1.0 15.378 1.0 10
- projbd 7.720
0.6 9.154 0.6 26360
- 58 others 10.560 0.8 11.293 0.7
- subtotal 1383.700 99.3 1513.618 99.3
================================================================================
Calculation completed.
Delivered 5 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1393.6 wall= 1524.1
- Something wrong with my GW calculation for InAs?, Kim Allen, 06/14/2007
- {Spam?} Re: [abinit-forum] Something wrong with my GW calculation for InAs?, Fabien Bruneval, 06/14/2007
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