mirror of https://github.com/abinit/abinit.git
807 lines
52 KiB
Plaintext
807 lines
52 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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AlAs phonons on 4 4 4 mesh
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usepaw 0
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natom 2
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nkpt 256
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nsppol 1
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nsym 24
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ntypat 2
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occopt 1
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nband 4
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acell 0.10610000000000D+02 0.10610000000000D+02 0.10610000000000D+02
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amu 0.26981539000000D+02 0.74921590000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.30000000000000D+01
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ecutsm 0.00000000000000D+00
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intxc 0
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iscf 7
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ixc 7
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kpt -0.12500000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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|
|
0.50000000000000D+00 0.00000000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.12500000000000D+00 0.50000000000000D+00
|
|
0.12500000000000D+00 0.12500000000000D+00 -0.37500000000000D+00
|
|
0.25000000000000D+00 0.12500000000000D+00 -0.25000000000000D+00
|
|
0.37500000000000D+00 0.12500000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.25000000000000D+00 -0.37500000000000D+00
|
|
0.12500000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.37500000000000D+00 -0.25000000000000D+00
|
|
0.12500000000000D+00 0.37500000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.50000000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 -0.37500000000000D+00
|
|
0.12500000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
|
|
0.25000000000000D+00 0.00000000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.12500000000000D+00 -0.25000000000000D+00
|
|
0.12500000000000D+00 0.12500000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.25000000000000D+00 -0.12500000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 -0.12500000000000D+00
|
|
kptnrm 0.10000000000000D+01
|
|
ngfft 12 12 12
|
|
nspden 1
|
|
nspinor 1
|
|
occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
|
|
0.20000000000000D+01
|
|
rprim 0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
|
|
0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
|
|
0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
|
|
dfpt_sciss 0.00000000000000D+00
|
|
spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
symafm 1 1 1 1 1 1 1 1 1 1 1 1
|
|
1 1 1 1 1 1 1 1 1 1 1 1
|
|
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
|
|
tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
tolwfr 0.10000000000000D+01
|
|
tphysel 0.00000000000000D+00
|
|
tsmear 0.10000000000000D-01
|
|
typat 1 2
|
|
wtk 0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02 0.39062500000000D-02 0.39062500000000D-02
|
|
0.39062500000000D-02
|
|
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
znucl 0.13000000000000D+02 0.33000000000000D+02
|
|
zion 0.30000000000000D+01 0.50000000000000D+01
|
|
|
|
Description of the potentials (KB energies)
|
|
vrsio8 (for pseudopotentials)=100401
|
|
usepaw = 0
|
|
dimekb = 3 lmnmax= 3
|
|
Atom type= 1 pspso= 0 nekb= 2
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 1.7687444E+00 0.0000000E+00
|
|
2 1 1 0.0000000E+00 9.0055415E-01
|
|
Atom type= 2 pspso= 0 nekb= 1
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 8.3875106E-01
|
|
|
|
**** Database of total energy derivatives ****
|
|
Number of data blocks= 8
|
|
|
|
2nd derivatives (non-stat.) - # elements : 81
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.50079061901517D+01 0.00000000000000D+00
|
|
2 1 1 1 0.25039530950758D+01 0.00000000000000D+00
|
|
3 1 1 1 0.25039530950759D+01 0.00000000000000D+00
|
|
1 2 1 1 -0.50078191616597D+01 0.73319348786104D-18
|
|
2 2 1 1 -0.25039095808299D+01 -0.22662441417629D-17
|
|
3 2 1 1 -0.25039095808299D+01 -0.32760426576240D-17
|
|
1 4 1 1 -0.56248134035019D+01 0.00000000000000D+00
|
|
2 4 1 1 -0.56713580122881D-16 0.00000000000000D+00
|
|
3 4 1 1 -0.10571036804729D-16 0.00000000000000D+00
|
|
1 1 2 1 0.25039530950758D+01 0.00000000000000D+00
|
|
2 1 2 1 0.50079061901517D+01 0.00000000000000D+00
|
|
3 1 2 1 0.25039530950758D+01 0.00000000000000D+00
|
|
1 2 2 1 -0.25039095808299D+01 -0.22662441417629D-17
|
|
2 2 2 1 -0.50078191616597D+01 0.28893229810302D-17
|
|
3 2 2 1 -0.25039095808299D+01 -0.21964918410279D-17
|
|
1 4 2 1 0.37007434154172D-16 0.00000000000000D+00
|
|
2 4 2 1 -0.56248134035019D+01 0.00000000000000D+00
|
|
3 4 2 1 0.21810468080171D-16 0.00000000000000D+00
|
|
1 1 3 1 0.25039530950759D+01 0.00000000000000D+00
|
|
2 1 3 1 0.25039530950759D+01 0.00000000000000D+00
|
|
3 1 3 1 0.50079061901517D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.25039095808299D+01 -0.32760426576240D-17
|
|
2 2 3 1 -0.25039095808299D+01 -0.21964918410279D-17
|
|
3 2 3 1 -0.50078191616597D+01 -0.72872500750921D-17
|
|
1 4 3 1 0.37007434154172D-16 0.00000000000000D+00
|
|
2 4 3 1 0.50100078116710D-16 0.00000000000000D+00
|
|
3 4 3 1 -0.56248134035019D+01 0.00000000000000D+00
|
|
1 1 1 2 -0.50078416883493D+01 -0.73319348786104D-18
|
|
2 1 1 2 -0.25039208441747D+01 0.22662441417629D-17
|
|
3 1 1 2 -0.25039208441747D+01 0.32760426576240D-17
|
|
1 2 1 2 0.50078222703698D+01 0.00000000000000D+00
|
|
2 2 1 2 0.25039111351849D+01 0.00000000000000D+00
|
|
3 2 1 2 0.25039111351849D+01 0.00000000000000D+00
|
|
1 4 1 2 -0.44782819350665D+02 0.00000000000000D+00
|
|
2 4 1 2 0.13687614793940D-15 0.00000000000000D+00
|
|
3 4 1 2 -0.18316804257733D-15 0.00000000000000D+00
|
|
1 1 2 2 -0.25039208441747D+01 0.22662441417629D-17
|
|
2 1 2 2 -0.50078416883493D+01 -0.28893229810302D-17
|
|
3 1 2 2 -0.25039208441747D+01 0.21964918410279D-17
|
|
1 2 2 2 0.25039111351849D+01 0.00000000000000D+00
|
|
2 2 2 2 0.50078222703698D+01 0.00000000000000D+00
|
|
3 2 2 2 0.25039111351849D+01 0.00000000000000D+00
|
|
1 4 2 2 -0.29605947323338D-15 0.00000000000000D+00
|
|
2 4 2 2 -0.44782819350665D+02 0.00000000000000D+00
|
|
3 4 2 2 -0.18316804257733D-15 0.00000000000000D+00
|
|
1 1 3 2 -0.25039208441747D+01 0.32760426576240D-17
|
|
2 1 3 2 -0.25039208441747D+01 0.21964918410279D-17
|
|
3 1 3 2 -0.50078416883493D+01 0.72872500750921D-17
|
|
1 2 3 2 0.25039111351849D+01 0.00000000000000D+00
|
|
2 2 3 2 0.25039111351849D+01 0.00000000000000D+00
|
|
3 2 3 2 0.50078222703698D+01 0.00000000000000D+00
|
|
1 4 3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 3 2 0.22945993721525D-15 0.00000000000000D+00
|
|
3 4 3 2 -0.44782819350665D+02 0.00000000000000D+00
|
|
1 1 1 4 -0.56248285453755D+01 0.00000000000000D+00
|
|
2 1 1 4 -0.37007434154172D-16 0.00000000000000D+00
|
|
3 1 1 4 0.74014868308344D-16 0.00000000000000D+00
|
|
1 2 1 4 -0.44782813764529D+02 0.00000000000000D+00
|
|
2 2 1 4 -0.29605947323338D-15 0.00000000000000D+00
|
|
3 2 1 4 -0.29605947323338D-15 0.00000000000000D+00
|
|
1 4 1 4 -0.21874679554545D+03 0.00000000000000D+00
|
|
2 4 1 4 0.72915598515150D+02 0.00000000000000D+00
|
|
3 4 1 4 0.72915598515150D+02 0.00000000000000D+00
|
|
1 1 2 4 -0.12975894587974D-16 0.00000000000000D+00
|
|
2 1 2 4 -0.56248285453755D+01 0.00000000000000D+00
|
|
3 1 2 4 0.13092643962538D-16 0.00000000000000D+00
|
|
1 2 2 4 0.90584244478217D-16 0.00000000000000D+00
|
|
2 2 2 4 -0.44782813764529D+02 0.00000000000000D+00
|
|
3 2 2 4 -0.66599536018126D-16 0.00000000000000D+00
|
|
1 4 2 4 0.72915598515150D+02 0.00000000000000D+00
|
|
2 4 2 4 -0.21874679554545D+03 0.00000000000000D+00
|
|
3 4 2 4 0.72915598515150D+02 0.00000000000000D+00
|
|
1 1 3 4 -0.45842007646369D-16 0.00000000000000D+00
|
|
2 1 3 4 0.30277182773438D-16 0.00000000000000D+00
|
|
3 1 3 4 -0.56248285453755D+01 0.00000000000000D+00
|
|
1 2 3 4 0.92583789275849D-16 0.00000000000000D+00
|
|
2 2 3 4 -0.24976757859545D-15 0.00000000000000D+00
|
|
3 2 3 4 -0.44782813764529D+02 0.00000000000000D+00
|
|
1 4 3 4 0.72915598515150D+02 0.00000000000000D+00
|
|
2 4 3 4 0.72915598515150D+02 0.00000000000000D+00
|
|
3 4 3 4 -0.21874679554545D+03 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt 2.50000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.60204067997130D+01 -0.17357655944077D-05
|
|
2 1 1 1 0.24129792736592D+01 0.76950355652072D-16
|
|
3 1 1 1 0.24129792736592D+01 0.81633468306478D-16
|
|
1 2 1 1 -0.32863999346511D+01 -0.23476864674190D+01
|
|
2 2 1 1 -0.22814186174751D+01 -0.16909765553998D+00
|
|
3 2 1 1 -0.22814186174751D+01 -0.16909765553998D+00
|
|
1 1 2 1 0.24129792736593D+01 0.76950355652072D-16
|
|
2 1 2 1 0.48259585473185D+01 -0.33625413432082D-17
|
|
3 1 2 1 0.24129792736592D+01 -0.17335090303565D-16
|
|
1 2 2 1 -0.22814186174751D+01 -0.16909765553998D+00
|
|
2 2 2 1 -0.45628372349501D+01 -0.33819531107996D+00
|
|
3 2 2 1 -0.22814186174751D+01 -0.16909765553998D+00
|
|
1 1 3 1 0.24129792736592D+01 0.81633468306478D-16
|
|
2 1 3 1 0.24129792736592D+01 -0.17335090303565D-16
|
|
3 1 3 1 0.48259585473185D+01 -0.27991608169447D-17
|
|
1 2 3 1 -0.22814186174751D+01 -0.16909765553998D+00
|
|
2 2 3 1 -0.22814186174751D+01 -0.16909765553998D+00
|
|
3 2 3 1 -0.45628372349501D+01 -0.33819531107996D+00
|
|
1 1 1 2 -0.32863891717268D+01 0.23476711148376D+01
|
|
2 1 1 2 -0.22814177376513D+01 0.16909630734745D+00
|
|
3 1 1 2 -0.22814177376513D+01 0.16909630734745D+00
|
|
1 2 1 2 0.59970108101513D+01 -0.20608659399447D-05
|
|
2 2 1 2 0.25318668360262D+01 -0.48013840246830D-15
|
|
3 2 1 2 0.25318668360262D+01 -0.12018506101070D-15
|
|
1 1 2 2 -0.22814177376513D+01 0.16909630734745D+00
|
|
2 1 2 2 -0.45628354753027D+01 0.33819261469491D+00
|
|
3 1 2 2 -0.22814177376513D+01 0.16909630734745D+00
|
|
1 2 2 2 0.25318668360262D+01 -0.48013840246830D-15
|
|
2 2 2 2 0.50637336720524D+01 -0.48638934851364D-15
|
|
3 2 2 2 0.25318668360262D+01 -0.48183389761522D-15
|
|
1 1 3 2 -0.22814177376513D+01 0.16909630734745D+00
|
|
2 1 3 2 -0.22814177376513D+01 0.16909630734745D+00
|
|
3 1 3 2 -0.45628354753027D+01 0.33819261469491D+00
|
|
1 2 3 2 0.25318668360262D+01 -0.12018506101070D-15
|
|
2 2 3 2 0.25318668360262D+01 -0.48183389761522D-15
|
|
3 2 3 2 0.50637336720524D+01 -0.48482440260736D-15
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.63142128896361D+01 0.71514418708344D-05
|
|
2 1 1 1 0.24059730881123D+01 0.00000000000000D+00
|
|
3 1 1 1 0.24059730881123D+01 0.00000000000000D+00
|
|
1 2 1 1 -0.84605801484585D+00 -0.13964125351467D-04
|
|
2 2 1 1 -0.22057613504551D+01 -0.14269930029946D-05
|
|
3 2 1 1 -0.22057613504551D+01 -0.14269930030007D-05
|
|
1 1 2 1 0.24059730881123D+01 0.00000000000000D+00
|
|
2 1 2 1 0.48119461762247D+01 0.00000000000000D+00
|
|
3 1 2 1 0.24059730881123D+01 0.00000000000000D+00
|
|
1 2 2 1 -0.22057613504551D+01 -0.14269930029946D-05
|
|
2 2 2 1 -0.44115227009102D+01 -0.28539860059755D-05
|
|
3 2 2 1 -0.22057613504551D+01 -0.14269930029887D-05
|
|
1 1 3 1 0.24059730881123D+01 0.00000000000000D+00
|
|
2 1 3 1 0.24059730881123D+01 0.00000000000000D+00
|
|
3 1 3 1 0.48119461762247D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.22057613504551D+01 -0.14269930030007D-05
|
|
2 2 3 1 -0.22057613504551D+01 -0.14269930029887D-05
|
|
3 2 3 1 -0.44115227009102D+01 -0.28539860059787D-05
|
|
1 1 1 2 -0.84602742320157D+00 -0.11948798320591D-04
|
|
2 1 1 2 -0.22058129916587D+01 -0.46420042653374D-05
|
|
3 1 1 2 -0.22058129916587D+01 -0.46420042653313D-05
|
|
1 2 1 2 0.61715359352757D+01 -0.39501101623891D-05
|
|
2 2 1 2 0.25270696895651D+01 0.00000000000000D+00
|
|
3 2 1 2 0.25270696895651D+01 0.00000000000000D+00
|
|
1 1 2 2 -0.22058129916587D+01 -0.46420042653374D-05
|
|
2 1 2 2 -0.44116259833173D+01 -0.92840085306886D-05
|
|
3 1 2 2 -0.22058129916587D+01 -0.46420042653434D-05
|
|
1 2 2 2 0.25270696895651D+01 0.00000000000000D+00
|
|
2 2 2 2 0.50541393791303D+01 0.00000000000000D+00
|
|
3 2 2 2 0.25270696895651D+01 0.00000000000000D+00
|
|
1 1 3 2 -0.22058129916587D+01 -0.46420042653313D-05
|
|
2 1 3 2 -0.22058129916587D+01 -0.46420042653434D-05
|
|
3 1 3 2 -0.44116259833173D+01 -0.92840085306853D-05
|
|
1 2 3 2 0.25270696895651D+01 0.00000000000000D+00
|
|
2 2 3 2 0.25270696895651D+01 0.00000000000000D+00
|
|
3 2 3 2 0.50541393791303D+01 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt 2.50000000E-01 2.50000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.57579954659990D+01 -0.49817974106535D-16
|
|
2 1 1 1 0.35270399892696D+01 0.40042843592570D-18
|
|
3 1 1 1 0.22309554767294D+01 0.14991005702839D-16
|
|
1 2 1 1 -0.27230511525490D+01 -0.27230513634016D+01
|
|
2 2 1 1 -0.24155589833832D+01 -0.67495634069576D+00
|
|
3 2 1 1 -0.20480950227058D+01 -0.30749216916580D+00
|
|
1 1 2 1 0.35270399892696D+01 0.40042843592570D-18
|
|
2 1 2 1 0.57579954659990D+01 -0.20843938255448D-16
|
|
3 1 2 1 0.22309554767294D+01 0.26448002894837D-16
|
|
1 2 2 1 -0.24155589833832D+01 -0.67495634069576D+00
|
|
2 2 2 1 -0.27230511525491D+01 -0.27230513634016D+01
|
|
3 2 2 1 -0.20480950227058D+01 -0.30749216916580D+00
|
|
1 1 3 1 0.22309554767294D+01 0.14991005702839D-16
|
|
2 1 3 1 0.22309554767294D+01 0.26448002894837D-16
|
|
3 1 3 1 0.44619109534587D+01 -0.53943623653346D-17
|
|
1 2 3 1 -0.20480950227058D+01 -0.30749216916580D+00
|
|
2 2 3 1 -0.20480950227058D+01 -0.30749216916580D+00
|
|
3 2 3 1 -0.40961900454117D+01 -0.61498433833160D+00
|
|
1 1 1 2 -0.27230589194453D+01 0.27230591302983D+01
|
|
2 1 1 2 -0.24155615723485D+01 0.67495892966146D+00
|
|
3 1 1 2 -0.20481002006368D+01 0.30749734709679D+00
|
|
1 2 1 2 0.58486158585591D+01 0.20856143378832D-15
|
|
2 2 1 2 0.32362676776373D+01 0.34805699640627D-15
|
|
3 2 1 2 0.26123481809216D+01 0.41641682507887D-16
|
|
1 1 2 2 -0.24155615723485D+01 0.67495892966146D+00
|
|
2 1 2 2 -0.27230589194453D+01 0.27230591302983D+01
|
|
3 1 2 2 -0.20481002006368D+01 0.30749734709680D+00
|
|
1 2 2 2 0.32362676776373D+01 0.34805699640627D-15
|
|
2 2 2 2 0.58486158585591D+01 -0.57899828487356D-16
|
|
3 2 2 2 0.26123481809216D+01 0.73466674707879D-16
|
|
1 1 3 2 -0.20481002006368D+01 0.30749734709679D+00
|
|
2 1 3 2 -0.20481002006368D+01 0.30749734709680D+00
|
|
3 1 3 2 -0.40962004012737D+01 0.61499469419359D+00
|
|
1 2 3 2 0.26123481809216D+01 0.41641682507887D-16
|
|
2 2 3 2 0.26123481809216D+01 0.73466674707879D-16
|
|
3 2 3 2 0.52246963618433D+01 -0.14984339903707D-16
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt 5.00000000E-01 2.50000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.57624283104561D+01 0.22201642291078D-04
|
|
2 1 1 1 0.31342573068994D+01 0.31891383032863D+00
|
|
3 1 1 1 0.22167325236888D+01 0.77402167382915D-17
|
|
1 2 1 1 -0.39051928537495D+00 -0.47737685530533D+00
|
|
2 2 1 1 -0.20212493649991D+01 -0.32085123629011D+00
|
|
3 2 1 1 -0.19732397514119D+01 -0.16392401915911D+00
|
|
1 1 2 1 0.31342719943687D+01 -0.31893158235823D+00
|
|
2 1 2 1 0.53043731505627D+01 0.16436232920819D-04
|
|
3 1 2 1 0.22167325236888D+01 -0.34697292158645D-16
|
|
1 2 2 1 -0.22771235039788D+01 -0.22925573954473D+00
|
|
2 2 2 1 -0.23043960813288D+01 -0.21270875607174D+01
|
|
3 2 2 1 -0.19732397514119D+01 -0.16392401915911D+00
|
|
1 1 3 1 0.22167325236888D+01 0.77402167382915D-17
|
|
2 1 3 1 0.22167325236888D+01 -0.34697292158645D-16
|
|
3 1 3 1 0.44334650473776D+01 -0.50268424997412D-17
|
|
1 2 3 1 -0.19732397514119D+01 -0.16392401915911D+00
|
|
2 2 3 1 -0.19732397514119D+01 -0.16392401915911D+00
|
|
3 2 3 1 -0.39464795028238D+01 -0.32784803831822D+00
|
|
1 1 1 2 -0.39052718786211D+00 0.47726356072340D+00
|
|
2 1 1 2 -0.22771663287044D+01 0.22921160471453D+00
|
|
3 1 1 2 -0.19732887466100D+01 0.16386319375851D+00
|
|
1 2 1 2 0.61419512288393D+01 -0.30480164230634D-04
|
|
2 2 1 2 0.29858859950290D+01 0.31806649800424D+00
|
|
3 2 1 2 0.26047824187528D+01 0.21500602050810D-16
|
|
1 1 2 2 -0.20212902328320D+01 0.32078237786635D+00
|
|
2 1 2 2 -0.23044064691747D+01 0.21270813375925D+01
|
|
3 1 2 2 -0.19732887466100D+01 0.16386319375851D+00
|
|
1 2 2 2 0.29858769458379D+01 -0.31811047672418D+00
|
|
2 2 2 2 0.57326986156898D+01 -0.27213390256948D-04
|
|
3 2 2 2 0.26047824187528D+01 -0.96381367107346D-16
|
|
1 1 3 2 -0.19732887466100D+01 0.16386319375851D+00
|
|
2 1 3 2 -0.19732887466100D+01 0.16386319375851D+00
|
|
3 1 3 2 -0.39465774932199D+01 0.32772638751701D+00
|
|
1 2 3 2 0.26047824187527D+01 0.21500602050810D-16
|
|
2 2 3 2 0.26047824187528D+01 -0.96381367107346D-16
|
|
3 2 3 2 0.52095648375056D+01 0.72772722410670D-16
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt -2.50000000E-01 2.50000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.52326866569731D+01 -0.21657477446887D-05
|
|
2 1 1 1 0.25083149298673D+01 0.41743682539275D+00
|
|
3 1 1 1 0.23259805961660D+01 0.27040911149378D-16
|
|
1 2 1 1 -0.25649309410710D+01 0.18764852161193D+01
|
|
2 2 1 1 -0.21077611475154D+01 -0.21559911434272D+00
|
|
3 2 1 1 -0.20464616953066D+01 -0.77302869090138D-07
|
|
1 1 2 1 0.25083145554607D+01 -0.41743899114049D+00
|
|
2 1 2 1 0.52326864417146D+01 0.43314954893612D-05
|
|
3 1 2 1 0.23259805961660D+01 -0.35603211450813D-16
|
|
1 2 2 1 -0.21077604528261D+01 0.21557889728671D+00
|
|
2 2 2 1 -0.25649274176751D+01 -0.18764835723106D+01
|
|
3 2 2 1 -0.20464616953066D+01 -0.77302869525875D-07
|
|
1 1 3 1 0.23259805961660D+01 0.27040911149378D-16
|
|
2 1 3 1 0.23259805961660D+01 -0.35603211450813D-16
|
|
3 1 3 1 0.46519611923321D+01 -0.24977113088783D-17
|
|
1 2 3 1 -0.20464616953066D+01 -0.77302869090138D-07
|
|
2 2 3 1 -0.20464616953066D+01 -0.77302869525875D-07
|
|
3 2 3 1 -0.40929233906132D+01 -0.15460573751088D-06
|
|
1 1 1 2 -0.25649338336197D+01 -0.18764975981058D+01
|
|
2 1 1 2 -0.21077671285796D+01 -0.21558330765691D+00
|
|
3 1 1 2 -0.20464668182756D+01 -0.12095568102502D-06
|
|
1 2 1 2 0.58039487021127D+01 -0.79855818954460D-06
|
|
2 2 1 2 0.26413269064617D+01 0.34401128357934D+00
|
|
3 2 1 2 0.25460085608318D+01 0.75113642081607D-16
|
|
1 1 2 2 -0.21077670637490D+01 0.21559740478181D+00
|
|
2 1 2 2 -0.25649429022109D+01 0.18765016777111D+01
|
|
3 1 2 2 -0.20464668182756D+01 -0.12095568058928D-06
|
|
1 2 2 2 0.26413313663155D+01 -0.34401208213753D+00
|
|
2 2 2 2 0.58039508130050D+01 0.15971163790442D-05
|
|
3 2 2 2 0.25460085608318D+01 0.24804688560977D-15
|
|
1 1 3 2 -0.20464668182756D+01 -0.12095568102502D-06
|
|
2 1 3 2 -0.20464668182756D+01 -0.12095568058928D-06
|
|
3 1 3 2 -0.40929336365513D+01 -0.24191136271943D-06
|
|
1 2 3 2 0.25460085608318D+01 0.75113642081607D-16
|
|
2 2 3 2 0.25460085608318D+01 0.24804688560977D-15
|
|
3 2 3 2 0.50920171216636D+01 0.25327043442741D-15
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
|
|
1 1 1 1 0.61837017864729D+01 0.00000000000000D+00
|
|
2 1 1 1 0.40604284503855D+01 0.00000000000000D+00
|
|
3 1 1 1 0.21232733360873D+01 0.00000000000000D+00
|
|
1 2 1 1 -0.49988160326955D-15 -0.70649323868523D-15
|
|
2 2 1 1 -0.19183084943256D+01 0.68408659252573D-05
|
|
3 2 1 1 -0.19183084943256D+01 0.68408659252088D-05
|
|
1 1 2 1 0.40604284503855D+01 0.00000000000000D+00
|
|
2 1 2 1 0.61837017864729D+01 0.00000000000000D+00
|
|
3 1 2 1 0.21232733360873D+01 0.00000000000000D+00
|
|
1 2 2 1 -0.19183084943256D+01 0.68408659252573D-05
|
|
2 2 2 1 0.60561956133143D-14 -0.31421539858086D-15
|
|
3 2 2 1 -0.19183084943256D+01 0.68408659252090D-05
|
|
1 1 3 1 0.21232733360873D+01 0.00000000000000D+00
|
|
2 1 3 1 0.21232733360873D+01 0.00000000000000D+00
|
|
3 1 3 1 0.42465466721746D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.19183084943256D+01 0.68408659252088D-05
|
|
2 2 3 1 -0.19183084943256D+01 0.68408659252090D-05
|
|
3 2 3 1 -0.38366169886513D+01 0.13681731850412D-04
|
|
1 1 1 2 -0.49988160326955D-15 0.70649397983905D-15
|
|
2 1 1 2 -0.19183194757919D+01 0.18871080259130D-05
|
|
3 1 1 2 -0.19183194757919D+01 0.18871080259614D-05
|
|
1 2 1 2 0.59883371130073D+01 0.00000000000000D+00
|
|
2 2 1 2 0.33390283592001D+01 0.00000000000000D+00
|
|
3 2 1 2 0.26493087538071D+01 0.00000000000000D+00
|
|
1 1 2 2 -0.19183194757919D+01 0.18871080259130D-05
|
|
2 1 2 2 0.60040810642015D-14 0.31421539858086D-15
|
|
3 1 2 2 -0.19183194757919D+01 0.18871080259612D-05
|
|
1 2 2 2 0.33390283592001D+01 0.00000000000000D+00
|
|
2 2 2 2 0.59883371130072D+01 0.00000000000000D+00
|
|
3 2 2 2 0.26493087538072D+01 0.00000000000000D+00
|
|
1 1 3 2 -0.19183194757919D+01 0.18871080259614D-05
|
|
2 1 3 2 -0.19183194757919D+01 0.18871080259612D-05
|
|
3 1 3 2 -0.38366389515837D+01 0.37742160519288D-05
|
|
1 2 3 2 0.26493087538072D+01 0.00000000000000D+00
|
|
2 2 3 2 0.26493087538072D+01 0.00000000000000D+00
|
|
3 2 3 2 0.52986175076144D+01 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt -2.50000000E-01 5.00000000E-01 2.50000000E-01 1.0
|
|
1 1 1 1 0.48492518237968D+01 -0.10466888556218D-04
|
|
2 1 1 1 0.27335845179419D+01 0.23458660815185D+00
|
|
3 1 1 1 0.21156654557519D+01 0.23458311918900D+00
|
|
1 2 1 1 -0.18088418235630D+01 0.18088393776932D+01
|
|
2 2 1 1 -0.19198027120260D+01 -0.30063710990147D-05
|
|
3 2 1 1 -0.18088388171919D+01 -0.11096333433285D+00
|
|
1 1 2 1 0.27335863680449D+01 -0.23459358607755D+00
|
|
2 1 2 1 0.54671708859868D+01 -0.69779257041483D-05
|
|
3 1 2 1 0.27335845179419D+01 0.23458660815185D+00
|
|
1 2 2 1 -0.16978784892302D+01 0.56050125334931D-06
|
|
2 2 2 1 -0.31064603428980D-14 -0.29020749245133D-14
|
|
3 2 2 1 -0.16978784892302D+01 0.56050125665371D-06
|
|
1 1 3 1 0.21156673058548D+01 -0.23459707504040D+00
|
|
2 1 3 1 0.27335863680449D+01 -0.23459358607755D+00
|
|
3 1 3 1 0.48492518237968D+01 -0.10466888556222D-04
|
|
1 2 3 1 -0.18088423840643D+01 0.11096088846301D+00
|
|
2 2 3 1 -0.19198027120260D+01 -0.30063710950546D-05
|
|
3 2 3 1 -0.18088393776932D+01 -0.18088418235630D+01
|
|
1 1 1 2 -0.18088597583127D+01 -0.18088487478407D+01
|
|
2 1 1 2 -0.16978928002200D+01 0.15318666515768D-05
|
|
3 1 1 2 -0.18088582264460D+01 -0.11095594762071D+00
|
|
1 2 1 2 0.58470610472849D+01 -0.11594834295824D-04
|
|
2 2 1 2 0.30512141262209D+01 0.30302284859562D+00
|
|
3 2 1 2 0.27958540682071D+01 0.30301898365085D+00
|
|
1 1 2 2 -0.19198157059334D+01 0.94786053371266D-05
|
|
2 1 2 2 -0.31064603428980D-14 0.29020746350001D-14
|
|
3 1 2 2 -0.19198157059334D+01 0.94786053333781D-05
|
|
1 2 2 2 0.30512069790778D+01 -0.30303057848515D+00
|
|
2 2 2 2 0.61024211052987D+01 -0.77298895302107D-05
|
|
3 2 2 2 0.30512141262209D+01 0.30302284859562D+00
|
|
1 1 3 2 -0.18088502797073D+01 0.11096695809269D+00
|
|
2 1 3 2 -0.16978928002200D+01 0.15318666476167D-05
|
|
3 1 3 2 -0.18088487478407D+01 0.18088597583127D+01
|
|
1 2 3 2 0.27958469210639D+01 -0.30303444342991D+00
|
|
2 2 3 2 0.30512069790778D+01 -0.30303057848515D+00
|
|
3 2 3 2 0.58470610472849D+01 -0.11594834295141D-04
|