mirror of https://github.com/abinit/abinit.git
215 lines
12 KiB
Plaintext
215 lines
12 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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Ni DDB file for elphon calculation
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usepaw 0
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natom 1
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nkpt 8
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nsppol 2
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nsym 48
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ntypat 1
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occopt 7
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nband 14
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acell 0.70000000000000D+01 0.70000000000000D+01 0.70000000000000D+01
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amu 0.58690000000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.10000000000000D+02
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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 1
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 16 16 16
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nspden 2
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nspinor 1
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occ 0.10000000000000D+01 0.10000000000000D+01 0.10000000000000D+01
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0.10000000000000D+01 0.10000000000000D+01 0.10000000000000D+01
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00
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rprim 0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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dfpt_sciss 0.00000000000000D+00
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spinat 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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symafm 1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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1 1 1 1 1 1 1 1 1 1 1 1
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symrel 1 0 0 0 1 0 0 0 1
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-1 0 0 0 -1 0 0 0 -1
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0 -1 1 0 -1 0 1 -1 0
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0 1 -1 0 1 0 -1 1 0
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-1 0 0 -1 0 1 -1 1 0
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1 0 0 1 0 -1 1 -1 0
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0 1 -1 1 0 -1 0 0 -1
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0 -1 1 -1 0 1 0 0 1
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-1 0 0 -1 1 0 -1 0 1
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1 0 0 1 -1 0 1 0 -1
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0 -1 1 1 -1 0 0 -1 0
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0 1 -1 -1 1 0 0 1 0
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1 0 0 0 0 1 0 1 0
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-1 0 0 0 0 -1 0 -1 0
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0 1 -1 0 0 -1 1 0 -1
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0 -1 1 0 0 1 -1 0 1
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-1 0 1 -1 1 0 -1 0 0
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1 0 -1 1 -1 0 1 0 0
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0 -1 0 1 -1 0 0 -1 1
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0 1 0 -1 1 0 0 1 -1
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1 0 -1 0 0 -1 0 1 -1
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-1 0 1 0 0 1 0 -1 1
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0 1 0 0 0 1 1 0 0
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0 -1 0 0 0 -1 -1 0 0
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1 0 -1 0 1 -1 0 0 -1
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-1 0 1 0 -1 1 0 0 1
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0 -1 0 0 -1 1 1 -1 0
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0 1 0 0 1 -1 -1 1 0
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-1 0 1 -1 0 0 -1 1 0
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1 0 -1 1 0 0 1 -1 0
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0 1 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1
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0 0 -1 0 1 -1 1 0 -1
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0 0 1 0 -1 1 -1 0 1
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1 -1 0 0 -1 1 0 -1 0
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-1 1 0 0 1 -1 0 1 0
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0 0 1 1 0 0 0 1 0
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0 0 -1 -1 0 0 0 -1 0
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-1 1 0 -1 0 0 -1 0 1
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1 -1 0 1 0 0 1 0 -1
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0 0 1 0 1 0 1 0 0
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0 0 -1 0 -1 0 -1 0 0
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1 -1 0 0 -1 0 0 -1 1
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-1 1 0 0 1 0 0 1 -1
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0 0 -1 1 0 -1 0 1 -1
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0 0 1 -1 0 1 0 -1 1
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-1 1 0 -1 0 1 -1 0 0
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1 -1 0 1 0 -1 1 0 0
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.10000000000000D-02
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typat 1
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wtk 0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 0.12500000000000D+00
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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znucl 0.28000000000000D+02
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zion 0.10000000000000D+02
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Description of the potentials (KB energies)
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vrsio8 (for pseudopotentials)=100401
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usepaw = 0
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dimekb = 2 lmnmax= 2
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Atom type= 1 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 1 1 7.9768298E-01 0.0000000E+00
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2 2 1 0.0000000E+00 -7.6886883E+00
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**** Database of total energy derivatives ****
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Number of data blocks= 3
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2nd derivatives (non-stat.) - # elements : 21
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.37123594047625D+00 0.00000000000000D+00
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2 1 1 1 0.18561797023699D+00 0.00000000000000D+00
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3 1 1 1 0.18561797023631D+00 0.00000000000000D+00
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2 3 1 1 0.00000000000000D+00 0.00000000000000D+00
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3 3 1 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 1 0.18561797023654D+00 0.00000000000000D+00
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2 1 2 1 0.37123594047443D+00 0.00000000000000D+00
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3 1 2 1 0.18561797023563D+00 0.00000000000000D+00
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1 3 2 1 0.00000000000000D+00 0.00000000000000D+00
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3 3 2 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 3 1 0.18561797023654D+00 0.00000000000000D+00
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2 1 3 1 0.18561797023631D+00 0.00000000000000D+00
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3 1 3 1 0.37123594047489D+00 0.00000000000000D+00
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1 3 3 1 0.00000000000000D+00 0.00000000000000D+00
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2 3 3 1 0.00000000000000D+00 0.00000000000000D+00
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2 1 1 3 0.00000000000000D+00 0.00000000000000D+00
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3 1 1 3 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 3 0.00000000000000D+00 0.00000000000000D+00
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3 1 2 3 0.00000000000000D+00 0.00000000000000D+00
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1 1 3 3 0.00000000000000D+00 0.00000000000000D+00
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2 1 3 3 0.00000000000000D+00 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.28031218274343D+03 0.00000000000000D+00
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2 1 1 1 0.80536104338860D+02 0.35032987334266D-14
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3 1 1 1 0.80536104338860D+02 0.35032987334266D-14
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1 1 2 1 0.80536104338860D+02 -0.35032987334266D-14
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2 1 2 1 0.16107233435193D+03 0.00000000000000D+00
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3 1 2 1 0.80536150307837D+02 -0.58534059842686D-15
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1 1 3 1 0.80536104338860D+02 -0.35032987334266D-14
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2 1 3 1 0.80536150307837D+02 0.58534059842686D-15
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3 1 3 1 0.16107233435193D+03 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.20467490322672D+03 0.12027597062376D-13
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2 1 1 1 0.13220679955888D+03 0.12027597062376D-13
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3 1 1 1 0.72467717788827D+02 0.36455417492900D-16
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1 1 2 1 0.13220679955888D+03 0.12027597062376D-13
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2 1 2 1 0.20467490322672D+03 0.12027597062376D-13
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3 1 2 1 0.72467717788824D+02 -0.15878228871743D-15
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1 1 3 1 0.72467717788828D+02 -0.36455417492899D-16
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2 1 3 1 0.72467717788824D+02 0.15878228871743D-15
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3 1 3 1 0.14493613261845D+03 0.00000000000000D+00
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