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{SPAM?} 回复： [abinit-forum] What dose negative Cij mean?


Chronological Thread 
  • From: Yong Liu <occupierliu@yahoo.com.cn>
  • To: forum@abinit.org
  • Subject: {SPAM?} 回复： [abinit-forum] What dose negative Cij mean?
  • Date: Sat, 21 Jan 2006 09:57:48 +0800 (CST)
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Dear Abinitors:
  
     Following my previous question, I try some math work on the calculation of
elastic constants. Since Cij can be writen as

                                     ------ |-            |                   -|
                                     \      |dsigma(i)|         du(z)   |
  Cij = Cij(clamped ion) + |      |-------------|    *   ---------  |
                                     /      |  du(z)    |        dyita(j) |
                                     -------|-            |yita             -|
where u represents the internal strain. According to the symmetry of tetragal
PbTiO3 (! P4mm,99), there are four kinds of u along z direction: u1 for O1
located in x-y plane,u2 for O2 located in x(y)-z plane, u3 and u4 for Ti and Pb
respectively. Thus, all of them do not contribute to the sigma(44) and
sigma(66). So C44 and C66 of relaxed ion would be equal to C44(clamped ion)
and C66(clamped ion), respectively.
     But in RF calculation the correction for C44(clamped ion) is not 0 and this
correction make C44(relaxed ion) negative. Is this a bug of ABINIT or I miss
something?
   By the way the correction for C66(clamped ion) is 0.
   The input and DDB files are attached.
   Thanks in advance!

Yong Liu <occupierliu@yahoo.com.cn> 写道：
Dear Abinitors:
      I've done the RF calculation about the elastic constants of tetragonal PbTiO3, Cij consists with the previous results of experiments and simulations except for C12, C44, and C66. Consindering the error induced from the k-point grid (involving 115 k-points) and numerical error (ecut 45hartree), the positive C12 and C66 are acceptable. But the negative C44 totally confused me. Or this negative elastic constant has some physical means?
P.S.
Cij (Relaxed ion, GPa)
   2.4239904   1.5071663   0.7684601   0.0000000  -0.0000001   0.0000000
   1.5071663   2.4239877   0.7684603   0.0000000   0.0000001   0.0000000
   0.7684603   0.7684601   0.5754473   0.0000000  -0.0000001   0.0000000
   0.0000000 &nbs! p; 0.0000000   0.0000000  -0.5976210   0.0000003   0.0000000
  -0.0000001   0.0000001  -0.0000001   0.0000003  -0.5976204   0.0000000
   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   1.0505907
Results from Journal of materials research, 12:2623-2627(1997)
c11 = 237Gpa,   c33 = 60Gpa,      c44 = 69Gpa
c66 = 144Gpa,   c12 = 90Gpa,      c13 = 70Gpa


Sincerely.
Yong Liu

-------------------------------------------------------------------------------------
Yong Liu,
Institute of Inorganic Materials,
Department of Materials Science and Engineering,
Zhejiang University,PR China
Doctoral student



Sincerely.
Yong Liu

-------------------------------------------------------------------------------------
Yong Liu,
Institute of Inorganic Materials,
Department of Materials Science and Engineering,
Zhejiang University,PR China
Doctoral student

雅虎1G免费邮箱百分百防垃圾信
雅虎助手-搜索、杀毒、防骚扰 # Here ABINIT input file

ndtset 2

#Dataset1: Initial self-consistent run
iscf1 5
kptopt1 1
tolvrs1 1.0d-18

#Dataset2: Response Function calculation : electric field perturbation and
phonons
getwfk2 1
iscf2 5
kptopt2 2
nqpt2 1
qpt2 0 0 0
rfphon2 1
rfatpol2 1 5
rfstrs2 3
rfdir2 1 1 1
tolvrs2 1.0d-12

#SCF calculation
kptrlatt 0 8 8
8 0 8
8 8 0
shiftk 0.0 0.0 0.0
nband 22

#Definition of the planewave basis set
ecut 45.0
ecutsm 0.5

#Definition of the SCF procedure
nstep 100
diemac 6.0

#Common Data Definition of the unit cell
acell 7.29401 7.29401 7.5973035672
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
ntypat 3
znucl 82 8 22
natom 5
typat 1 3 2 2 2
xred 0.0000000000E+00 0.0000000000E+00 1.0240206432E-02
5.0000000000E-01 5.0000000000E-01 4.7520768826E-01
5.0000000000E-01 5.0000000000E-01 9.2048607515E-01
5.0000000000E-01 0.0000000000E+00 4.0612013719E-01
0.0000000000E+00 5.0000000000E-01 4.0612013719E-01
**** DERIVATIVE DATABASE ****
+DDB, Version number 10929

Note : temporary (transfer) database


natom 5
nkpt 516
nsppol 1
nsym 8
ntypat 3
occopt 1
nband 22
acell 0.72940100000000E+01 0.72940100000000E+01 0.75973035672000E+01
amu 0.20720000000000E+03 0.15999400000000E+02 0.47880000000000E+02
dilatmx 0.10000000000000E+01
ecut 0.45000000000000E+02
ecutsm 0.50000000000000E+00
intxc 0
iscf 5
ixc 3
kpt 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.12500000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.25000000000000E+00
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0.62500000000000E-01 0.62500000000000E-01 0.62500000000000E-01
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nspden 1
nspinor 1
occ 0.20000000000000E+01 0.20000000000000E+01 0.20000000000000E+01
0.20000000000000E+01 0.20000000000000E+01 0.20000000000000E+01
0.20000000000000E+01 0.20000000000000E+01 0.20000000000000E+01
0.20000000000000E+01 0.20000000000000E+01 0.20000000000000E+01
0.20000000000000E+01 0.20000000000000E+01 0.20000000000000E+01
0.20000000000000E+01 0.20000000000000E+01 0.20000000000000E+01
0.20000000000000E+01 0.20000000000000E+01 0.20000000000000E+01
0.20000000000000E+01
rprim 0.10000000000000E+01 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.10000000000000E+01 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.10000000000000E+01
sciss 0.00000000000000E+00
spinat 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
symafm 1 1 1 1 1 1 1 1
symrel 1 0 0 0 1 0 0 0 1
1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1
-1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1
0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1
0 -1 0 1 0 0 0 0 1
tnons 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
tolwfr 0.10000000000000E+01
tphysel 0.00000000000000E+00
tsmear 0.40000000000000E-01
typat 1 3 2 2 2
wtk 0.97656250000000E-03 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.97656250000000E-03 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.97656250000000E-03
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.97656250000000E-03 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.97656250000000E-03
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.97656250000000E-03 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
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0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
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0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
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0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
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0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
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0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.97656250000000E-03
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.19531250000000E-02
0.19531250000000E-02 0.19531250000000E-02 0.97656250000000E-03
xred 0.00000000000000E+00 0.00000000000000E+00 0.10240206432000E-01
0.50000000000000E+00 0.50000000000000E+00 0.47520768826000E+00
0.50000000000000E+00 0.50000000000000E+00 0.92048607515000E+00
0.50000000000000E+00 0.00000000000000E+00 0.40612013719000E+00
0.00000000000000E+00 0.50000000000000E+00 0.40612013719000E+00
znucl 0.82000000000000E+02 0.80000000000000E+01 0.22000000000000E+02
zion 0.14000000000000E+02 0.60000000000000E+01 0.12000000000000E+02

Description of the potentials (KB energies)
vrsio8 (for pseudopotentials)= 10929
dimekb = 6 lmnmax= 6 usepaw= 0
Atom type= 1 pspso= 1 nekb= 6
iln lpsang iproj ekb(:)
1 0 1 4.6004112E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00
0.0000000E+00 0.0000000E+00
2 0 2 0.0000000E+00 3.7742026E+00 0.0000000E+00
0.0000000E+00
0.0000000E+00 0.0000000E+00
3 1 1 0.0000000E+00 0.0000000E+00 3.3924047E+00
0.0000000E+00
0.0000000E+00 0.0000000E+00
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00
3.8943541E+00
0.0000000E+00 0.0000000E+00
5 2 1 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00
-5.9025864E+00 0.0000000E+00
6 2 2 0.0000000E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00
-5.9025864E+00 0.0000000E+00
Atom type= 2 pspso= 1 nekb= 2
iln lpsang iproj ekb(:)
1 0 1 7.7219781E+00 0.0000000E+00
2 0 2 0.0000000E+00 -1.9045423E+00
Atom type= 3 pspso= 1 nekb= 4
iln lpsang iproj ekb(:)
1 0 1 9.5173163E+00 0.0000000E+00 0.0000000E+00
0.0000000E+00
2 0 2 0.0000000E+00 -2.3446820E+00 0.0000000E+00
0.0000000E+00
3 1 1 0.0000000E+00 0.0000000E+00 5.0114063E+00
0.0000000E+00
4 1 2 0.0000000E+00 0.0000000E+00 0.0000000E+00
-7.4117869E-01

**** Database of total energy derivatives ****
Number of data blocks= 1

2rd derivatives (non-stat.) - # elements : 417
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
1 1 1 1 0.12824257821067E+01 0.00000000000000E+00
1 1 2 1 0.81113859483636E-14 0.00000000000000E+00
1 1 3 1 0.36404614776487E-13 0.00000000000000E+00
1 1 1 2 -0.14329218028233E+01 0.18101068536878E-15
1 1 2 2 0.64834450442771E-14 0.56940158746591E-17
1 1 3 2 -0.21669353207377E-14 0.68094927581241E-16
1 1 1 3 0.43030311763714E+00 -0.34559717911366E-15
1 1 2 3 -0.22710213249957E-13 0.51666132046020E-17
1 1 3 3 0.14716261594784E-14 -0.11990712353716E-15
1 1 1 4 0.21016085122628E+00 0.44843699255644E-15
1 1 2 4 -0.36537439734193E-15 -0.21823976877990E-16
1 1 3 4 0.46507174400665E-14 -0.50416069270158E-16
1 1 1 5 -0.49214098791312E+00 0.25391282801634E-15
1 1 2 5 -0.15329085207255E-14 0.17217284937175E-16
1 1 3 5 0.57649005597554E-08 -0.57304925256241E-16
1 1 2 7 0.00000000000000E+00 0.00000000000000E+00
1 1 3 7 0.00000000000000E+00 0.00000000000000E+00
1 1 1 8 -0.20911234753517E-13 0.00000000000000E+00
1 1 2 8 -0.20034746134226E-13 0.00000000000000E+00
1 1 3 8 -0.65179568491714E-14 0.00000000000000E+00
1 1 1 9 -0.55374554754241E-14 0.00000000000000E+00
1 1 2 9 -0.44113726044310E+00 0.00000000000000E+00
1 1 3 9 -0.22954429311683E-13 0.00000000000000E+00
2 1 1 1 0.81113859483636E-14 0.00000000000000E+00
2 1 2 1 0.12824257821048E+01 0.00000000000000E+00
2 1 3 1 -0.38229714400782E-13 0.00000000000000E+00
2 1 1 2 -0.24625725395986E-14 0.56940158746591E-17
2 1 2 2 -0.14329218028233E+01 0.21972165147270E-15
2 1 3 2 -0.51335220639969E-14 0.16328580346376E-15
2 1 1 3 -0.96236605572987E-14 0.51666132046020E-17
2 1 2 3 0.43030311763715E+00 -0.24643986018264E-15
2 1 3 3 -0.15501362012285E-13 0.60377996907265E-16
2 1 1 4 -0.81385042117235E-15 -0.21823976877990E-16
2 1 2 4 -0.49214096804557E+00 -0.11410441093078E-15
2 1 3 4 -0.27212528742611E-14 0.98447713553684E-16
2 1 1 5 0.10132553127814E-15 0.17217284937175E-16
2 1 2 5 0.21016085122628E+00 -0.24409104834027E-15
2 1 3 5 -0.43976735872304E-14 0.17391363654800E-15
2 1 1 7 0.00000000000000E+00 0.00000000000000E+00
2 1 3 7 0.00000000000000E+00 0.00000000000000E+00
2 1 1 8 -0.93583953940873E-14 0.00000000000000E+00
2 1 2 8 0.11091246030134E-14 0.00000000000000E+00
2 1 3 8 0.42884126355540E-14 0.00000000000000E+00
2 1 1 9 -0.44113723781243E+00 0.00000000000000E+00
2 1 2 9 -0.37844721428991E-14 0.00000000000000E+00
2 1 3 9 -0.27755149578098E-13 0.00000000000000E+00
3 1 1 1 -0.12955308553752E-07 0.00000000000000E+00
3 1 2 1 -0.38229714400782E-13 0.00000000000000E+00
3 1 3 1 0.30818580143059E+01 0.00000000000000E+00
3 1 1 2 -0.52681007948204E-07 0.68094927581241E-16
3 1 2 2 0.12953320193613E-13 0.16328580346376E-15
3 1 3 2 -0.29611404357866E+01 0.11033506494460E-14
3 1 1 3 0.37979633200636E-08 -0.11990712353716E-15
3 1 2 3 -0.91488475768167E-15 0.60377996907265E-16
3 1 3 3 0.44324907565495E+00 0.72035565019164E-15
3 1 1 4 -0.16314982808318E-08 -0.50416069270158E-16
3 1 2 4 -0.78873719622584E-09 0.98447713553684E-16
3 1 3 4 -0.27996796420859E+00 -0.23844334631857E-14
3 1 1 5 0.11539219215887E-14 -0.57304925256241E-16
3 1 2 5 0.27330204499491E-13 0.17391363654800E-15
3 1 3 5 -0.27996803076715E+00 0.23940343104094E-14
3 1 1 7 0.00000000000000E+00 0.00000000000000E+00
3 1 2 7 0.00000000000000E+00 0.00000000000000E+00
3 1 1 8 -0.93559728254558E+00 0.00000000000000E+00
3 1 2 8 -0.93559731125804E+00 0.00000000000000E+00
3 1 3 8 -0.69387455405177E+00 0.00000000000000E+00
3 1 1 9 0.85631207986672E-08 0.00000000000000E+00
3 1 2 9 0.98172415106303E-08 0.00000000000000E+00
3 1 3 9 -0.10912929755728E-07 0.00000000000000E+00
1 2 1 1 -0.14329217889015E+01 -0.18101068536878E-15
1 2 2 1 -0.24625725395986E-14 -0.56940158746591E-17
1 2 3 1 0.25935550235410E-13 -0.68094927581241E-16
1 2 1 2 0.33055498796284E+01 0.00000000000000E+00
1 2 2 2 -0.18653029532055E-13 0.00000000000000E+00
1 2 3 2 0.66811625660747E-14 0.00000000000000E+00
1 2 1 3 -0.36374671188952E+00 -0.10580714205104E-15
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