mirror of https://github.com/abinit/abinit.git
529 lines
23 KiB
Plaintext
529 lines
23 KiB
Plaintext
|
|
Version 4.4.4 of ANADDB
|
|
(sequential version, prepared for a MacOSX computer)
|
|
|
|
Copyright (C) 1998-2004 ABINIT group .
|
|
ANADDB 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/COPYING 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/doc/developers/contributors.
|
|
Please read https://docs.abinit.org/theory/acknowledgments for suggested
|
|
acknowledgments of the ABINIT effort.
|
|
For more information, see https://www.abinit.org .
|
|
|
|
Starting date : Fri 29 Apr 2005.
|
|
|
|
|
|
================================================================================
|
|
|
|
-outvars9: echo values of input variables ----------------------
|
|
|
|
Flags :
|
|
dieflag 1
|
|
nlflag 1
|
|
elaflag 3
|
|
instrflag 1
|
|
piezoflag 3
|
|
Miscellaneous information :
|
|
eivec 1
|
|
asr 1
|
|
chneut 2
|
|
Frequency information :
|
|
nfreq 1
|
|
frmin 0.00000000E+00
|
|
frmax 1.00000000E+01
|
|
Non-linear response information :
|
|
alphon 1
|
|
prtmbm 1
|
|
ramansr 1
|
|
First list of wavevector (reduced coord.) :
|
|
nph1l 1
|
|
qph1l
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
|
|
Second list of wavevector (cart. coord.) :
|
|
nph2l 1
|
|
qph2l
|
|
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
|
|
|
|
================================================================================
|
|
|
|
read the DDB information and perform some checks
|
|
|
|
-begin at tcpu 0.050 and twall 0.034 sec
|
|
|
|
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
|
|
R(1)= 0.0000000 5.3197589 5.3197589 G(1)= -0.0939892 0.0939892 0.0939892
|
|
R(2)= 5.3197589 0.0000000 5.3197589 G(2)= 0.0939892 -0.0939892 0.0939892
|
|
R(3)= 5.3197589 5.3197589 0.0000000 G(3)= 0.0939892 0.0939892 -0.0939892
|
|
Unit cell volume ucvol= 3.0109659E+02 bohr^3
|
|
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
|
|
Now the whole DDB is in central memory
|
|
|
|
================================================================================
|
|
|
|
Dielectric Tensor and Effective Charges
|
|
|
|
-begin at tcpu 0.200 and twall 0.276 sec
|
|
|
|
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
|
|
and impose the ASR on the effective charges
|
|
|
|
The violation of the charge neutrality conditions
|
|
by the effective charges is as follows :
|
|
atom electric field
|
|
displacement direction
|
|
1 1 -0.005634 0.000000
|
|
1 2 0.000000 0.000000
|
|
1 3 0.000000 0.000000
|
|
2 1 0.000000 0.000000
|
|
2 2 -0.005634 0.000000
|
|
2 3 0.000000 0.000000
|
|
3 1 0.000000 0.000000
|
|
3 2 0.000000 0.000000
|
|
3 3 -0.005634 0.000000
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality,
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 2.105999E+00 -3.215706E-11 4.424949E-09
|
|
1 2 -4.446649E-09 2.105999E+00 -4.426264E-09
|
|
1 3 4.470201E-09 3.261353E-11 2.105999E+00
|
|
2 1 -2.105999E+00 3.215706E-11 -4.424949E-09
|
|
2 2 4.446649E-09 -2.105999E+00 4.426264E-09
|
|
2 3 -4.470201E-09 -3.261353E-11 -2.105999E+00
|
|
Now, the imaginary part of the dynamical matrix is zeroed
|
|
|
|
|
|
Non-linear optical coefficients d (pm/V)
|
|
0.000001 0.000000 0.000001 32.772254 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 32.772254 0.000000
|
|
0.000000 0.000000 0.000001 0.000000 0.000001 32.772254
|
|
|
|
|
|
The violation of the Raman sum rule
|
|
by the first-order electronic dielectric tensors is as follows
|
|
atom
|
|
displacement
|
|
1 0.000000000 0.000000000 0.000000000
|
|
0.000000000 0.000000000 -0.000377572
|
|
0.000000000 -0.000377572 0.000000000
|
|
|
|
2 0.000000000 0.000000000 -0.000377572
|
|
0.000000000 0.000000001 0.000000000
|
|
-0.000377572 0.000000000 0.000000000
|
|
|
|
3 0.000000000 -0.000377572 0.000000000
|
|
-0.000377572 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
|
|
First-order change in the electronic dielectric
|
|
susceptibility tensor (Bohr^-1)
|
|
induced by an atomic displacement
|
|
(after imposing the sum over all atoms to vanish)
|
|
atom displacement
|
|
1 1 0.000000000 0.000000000 0.000000000
|
|
0.000000000 0.000000000 -0.099889084
|
|
0.000000000 -0.099889084 0.000000000
|
|
1 2 0.000000000 0.000000000 -0.099889084
|
|
0.000000000 -0.000000001 0.000000000
|
|
-0.099889084 0.000000000 0.000000000
|
|
1 3 0.000000000 -0.099889084 0.000000000
|
|
-0.099889084 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
2 1 0.000000000 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.099889084
|
|
0.000000000 0.099889084 0.000000000
|
|
2 2 0.000000000 0.000000000 0.099889084
|
|
0.000000000 0.000000001 0.000000000
|
|
0.099889084 0.000000000 0.000000000
|
|
2 3 0.000000000 0.099889084 0.000000000
|
|
0.099889084 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
-begin at tcpu 0.200 and twall 0.285 sec
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 1.641481E-03 1.641481E-03
|
|
1.641481E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 3.602635E+02 3.602635E+02
|
|
- 3.602635E+02
|
|
|
|
Eigendisplacements
|
|
(will be given, for each mode : in cartesian coordinates
|
|
for each atom the real part of the displacement vector,
|
|
then the imaginary part of the displacement vector)
|
|
Mode number 1 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 0.00000000E+00 0.00000000E+00 -2.32020410E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -2.32020410E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 0.00000000E+00 2.32020410E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 2.32020410E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 2.32020410E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 2.32020410E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 1.641481E-03
|
|
; 1 1.38067657E-03 0.00000000E+00 3.61137941E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -4.97223545E-04 0.00000000E+00 -1.30056736E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 1.641481E-03
|
|
; 1 0.00000000E+00 3.86630690E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -1.39237448E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 1.641481E-03
|
|
; 1 3.61137941E-03 0.00000000E+00 -1.38067657E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -1.30056735E-03 0.00000000E+00 4.97223544E-04
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
|
|
Symmetry characters of vibration mode # 1
|
|
degenerate with vibration modes # 2 to 3
|
|
3.0 -1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 0.0 0.0 0.0 0.0 1.0 -1.0 -1.0 1.0
|
|
0.0 0.0 0.0 0.0 1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 4
|
|
degenerate with vibration modes # 5 to 6
|
|
3.0 -1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 0.0 0.0 0.0 0.0 1.0 -1.0 -1.0 1.0
|
|
0.0 0.0 0.0 0.0 1.0 1.0 -1.0 -1.0
|
|
|
|
================================================================================
|
|
|
|
Treat the second list of vectors
|
|
|
|
-begin at tcpu 0.210 and twall 0.293 sec
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 1.641481E-03 1.641481E-03
|
|
1.791368E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 3.602635E+02 3.602635E+02
|
|
- 3.931598E+02
|
|
|
|
Eigendisplacements
|
|
(will be given, for each mode : in cartesian coordinates
|
|
for each atom the real part of the displacement vector,
|
|
then the imaginary part of the displacement vector)
|
|
Mode number 1 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 0.00000000E+00 0.00000000E+00 -2.32020410E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -2.32020410E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 0.00000000E+00 -2.32020410E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -2.32020410E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 3 Energy 0.000000E+00
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
; 1 2.32020410E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 2.32020410E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 4 Energy 1.641481E-03
|
|
; 1 0.00000000E+00 0.00000000E+00 3.86630690E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 0.00000000E+00 -1.39237448E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 5 Energy 1.641481E-03
|
|
; 1 0.00000000E+00 3.86630690E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 0.00000000E+00 -1.39237448E-03 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 6 Energy 1.791368E-03
|
|
; 1 3.86630690E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
; 2 -1.39237448E-03 0.00000000E+00 0.00000000E+00
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
|
|
|
|
Raman susceptibility of zone-center phonons, with non-analyticity in the
|
|
direction (cartesian coordinates) 1.00000 0.00000 0.00000
|
|
-----------------------------------------------------------------------
|
|
|
|
|
|
Mod 1 ( 0.00 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
|
|
Mod 2 ( 0.00 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
|
|
Mod 3 ( 0.00 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
|
|
Mod 4 ( 360.26 cm-1)
|
|
; 0.000000000 -0.009114814 -0.000000001
|
|
; -0.009114814 0.000000000 0.000000000
|
|
; -0.000000001 0.000000000 0.000000000
|
|
|
|
Mod 5 ( 360.26 cm-1)
|
|
; 0.000000000 0.000000001 -0.009114814
|
|
; 0.000000001 0.000000000 0.000000000
|
|
; -0.009114814 0.000000000 0.000000000
|
|
|
|
Mod 6 ( 393.16 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 -0.013439375
|
|
; 0.000000000 -0.013439375 0.000000000
|
|
|
|
|
|
Mode effective charges
|
|
Mode number. x y z length
|
|
; 1 0.000 0.000 0.000 0.000
|
|
; 2 0.000 0.000 0.000 0.000
|
|
; 3 0.000 0.000 0.000 0.000
|
|
; 4 2.695 0.000 0.000 2.695
|
|
; 5 0.000 2.695 0.000 2.695
|
|
; 6 0.000 0.000 -2.695 2.695
|
|
|
|
Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2)
|
|
Mode number. xx yy zz xy xz yz
|
|
; 1 Real 2.4964E-22 1.6906E-25 2.1185E-24 -6.4964E-24 2.2997E-23 -5.9845E-25
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 2 Real 1.6909E-25 2.7737E-23 1.6906E-25 2.1657E-24 -1.6908E-25 -2.1654E-24
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 3 Real 1.4373E-22 1.6906E-25 2.7737E-23 -4.9294E-24 -6.3140E-23 2.1655E-24
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 4 Real 1.2265E-04 1.0561E-26 8.9770E-24 1.1381E-15 -3.3182E-14 -3.0791E-25
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 5 Real 1.0559E-26 1.2265E-04 1.0559E-26 -1.1380E-15 -1.0559E-26 1.1380E-15
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
; 6 Real 1.3231E-25 1.0559E-26 1.2265E-04 -3.7378E-26 4.0285E-15 -1.1380E-15
|
|
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
|
|
Electronic dielectric tensor
|
|
9.94846084 0.00000000 0.00000000
|
|
0.00000000 9.94846084 0.00000000
|
|
0.00000000 0.00000000 9.94846084
|
|
|
|
Full dielectric tensor at frequency 0.0000E+00 Hartree
|
|
1.18482363E+01 -7.39540860E-11 -3.88534183E-09
|
|
3.36062673E-09 1.18482363E+01 3.56077480E-09
|
|
-3.92827420E-09 8.25137356E-11 1.18482363E+01
|
|
|
|
|
|
Generalized Lyddane-Sachs-Teller relation at zero frequency :
|
|
Direction Dielectric constant
|
|
1.00000 0.00000 0.00000 1.18482363E+01
|
|
|
|
|
|
Raman susceptibilities of transverse zone-center phonon modes
|
|
-------------------------------------------------------------
|
|
|
|
|
|
Mod 1 ( 0.00 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
|
|
Mod 2 ( 0.00 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
|
|
Mod 3 ( 0.00 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
|
|
Mod 4 ( 360.26 cm-1)
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 -0.009114814
|
|
; 0.000000000 -0.009114814 0.000000000
|
|
|
|
Mod 5 ( 360.26 cm-1)
|
|
; 0.000000000 0.000000000 -0.009114814
|
|
; 0.000000000 0.000000000 0.000000000
|
|
; -0.009114814 0.000000000 0.000000000
|
|
|
|
Mod 6 ( 360.26 cm-1)
|
|
; 0.000000000 0.009114814 0.000000000
|
|
; 0.009114814 0.000000000 0.000000000
|
|
; 0.000000000 0.000000000 0.000000000
|
|
|
|
|
|
|
|
Output of the EO tensor (pm/V) in Voigt notations
|
|
=================================================
|
|
|
|
Mode by mode decomposition
|
|
|
|
|
|
Mode 4 ( 360.26 cm-1)
|
|
0.000000002 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000000
|
|
-0.000000002 0.000000000 0.000000000
|
|
0.533097548 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000000
|
|
-0.000000001 0.000000000 0.000000000
|
|
|
|
Mode 5 ( 360.26 cm-1)
|
|
0.000000000 -0.000000001 0.000000000
|
|
0.000000000 0.000000003 0.000000000
|
|
0.000000000 0.000000002 0.000000000
|
|
0.000000000 0.000000003 0.000000000
|
|
0.000000000 0.533097549 0.000000000
|
|
0.000000000 0.000000003 0.000000000
|
|
|
|
Mode 6 ( 360.26 cm-1)
|
|
0.000000000 0.000000000 0.000000002
|
|
0.000000000 0.000000000 0.000000000
|
|
0.000000000 0.000000000 0.000000002
|
|
0.000000000 0.000000000 0.000000001
|
|
0.000000000 0.000000000 0.000000002
|
|
0.000000000 0.000000000 0.533097549
|
|
|
|
Electronic contribution to the EO tensor
|
|
-0.000000032 -0.000000020 -0.000000012
|
|
-0.000000001 0.000000000 -0.000000010
|
|
-0.000000021 -0.000000015 -0.000000032
|
|
-1.324507791 -0.000000011 -0.000000015
|
|
-0.000000012 -1.324507791 -0.000000021
|
|
-0.000000020 -0.000000001 -1.324507791
|
|
|
|
|
|
Total EO tensor (pm/V) in Voigt notations
|
|
-0.000000031 -0.000000022 -0.000000010
|
|
-0.000000001 0.000000003 -0.000000010
|
|
-0.000000023 -0.000000013 -0.000000031
|
|
-0.791410242 -0.000000008 -0.000000014
|
|
-0.000000012 -0.791410242 -0.000000019
|
|
-0.000000021 0.000000001 -0.791410242
|
|
|
|
================================================================================
|
|
|
|
Calculation of the internal-strain tensor
|
|
|
|
-begin at tcpu 0.210 and twall 0.301sec
|
|
|
|
Force-response internal strain tensor(Unit:Hartree/bohr)
|
|
|
|
Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
|
|
1 x 0.0000000 0.0000000 0.0000000 0.1586801 0.0000000 0.0000000
|
|
1 y 0.0000000 0.0000000 0.0000000 0.0000000 0.1586801 0.0000000
|
|
1 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1586801
|
|
2 x 0.0000000 0.0000000 0.0000000 -0.1586801 0.0000000 0.0000000
|
|
2 y 0.0000000 0.0000000 0.0000000 0.0000000 -0.1586801 0.0000000
|
|
2 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.1586801
|
|
|
|
Displacement-response internal strain tensor (Unit:Bohr)
|
|
|
|
Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
|
|
1 x 0.0000000 0.0000000 0.0000000 0.8142816 0.0000000 0.0000000
|
|
1 y 0.0000000 0.0000000 0.0000000 0.0000000 0.8142816 0.0000000
|
|
1 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.8142814
|
|
2 x 0.0000000 0.0000000 0.0000000 -0.8142816 0.0000000 0.0000000
|
|
2 y 0.0000000 0.0000000 0.0000000 0.0000000 -0.8142816 0.0000000
|
|
2 z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.8142814
|
|
|
|
================================================================================
|
|
|
|
Calculation of the elastic and compliances tensor
|
|
|
|
-begin at tcpu 0.210 and twall 0.303sec
|
|
|
|
Elastic Tensor(clamped ion)(Unit:10^2GP,VOIGT notation):
|
|
|
|
1.1376259 0.5724193 0.5724193 0.0000000 0.0000001 0.0000000
|
|
0.5724193 1.1376259 0.5724193 0.0000000 0.0000001 0.0000000
|
|
0.5724193 0.5724193 1.1376259 0.0000000 0.0000001 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.7849251 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.7849251 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7849251
|
|
|
|
Elastic Tensor(relaxed ion)(Unit:10^2GP,VOIGT notation):
|
|
|
|
1.1376259 0.5724193 0.5724193 0.0000000 0.0000001 0.0000000
|
|
0.5724193 1.1376259 0.5724193 0.0000000 0.0000001 0.0000000
|
|
0.5724193 0.5724193 1.1376259 0.0000000 0.0000001 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.5324149 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.5324149 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5324150
|
|
|
|
Compliance Tensor(clamped on) (Unit: 10^-2GP^-1):
|
|
|
|
1.3255509 -0.4437140 -0.4437140 0.0000000 0.0000000 0.0000000
|
|
-0.4437140 1.3255508 -0.4437140 0.0000000 0.0000000 0.0000000
|
|
-0.4437140 -0.4437140 1.3255508 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 1.2740069 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 1.2740069 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.2740069
|
|
|
|
Compliance Tensor(relaxeded ion)(Unit: 10^-2GP^-1):
|
|
|
|
1.3255509 -0.4437140 -0.4437140 0.0000000 0.0000000 0.0000000
|
|
-0.4437140 1.3255508 -0.4437140 0.0000000 0.0000000 0.0000000
|
|
-0.4437140 -0.4437140 1.3255508 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 1.8782344 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 1.8782344 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.8782341
|
|
|
|
================================================================================
|
|
|
|
Calculation of the piezoelectric tensor
|
|
|
|
-begin at tcpu 0.220 and twall 0.307sec
|
|
|
|
Proper piezoelectric constants(clamped ion)(Unit:c/m^2)
|
|
|
|
0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000
|
|
-0.69401355 0.00000000 0.00000000
|
|
0.00000000 -0.69401359 0.00000000
|
|
0.00000000 0.00000000 -0.69401363
|
|
|
|
Proper piezoelectric constants(relaxed ion)(Unit:c/m^2)
|
|
|
|
0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000
|
|
0.00000000 0.00000000 0.00000000
|
|
-0.04228758 0.00000000 0.00000000
|
|
0.00000000 -0.04228758 0.00000000
|
|
0.00000000 0.00000000 -0.04228777
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.220 and wall time 0.309 sec
|
|
|
|
anaddb : the run completed succesfully.
|