mirror of https://github.com/abinit/abinit.git
287 lines
18 KiB
Plaintext
287 lines
18 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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Li DDB file for elphon calculation
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usepaw 0
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natom 1
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nkpt 64
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nsppol 1
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nsym 48
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ntypat 1
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occopt 7
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nband 8
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acell 0.63840956994000D+01 0.63840956994000D+01 0.63840956994000D+01
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amu 0.69410000000000D+01
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dilatmx 0.10000000000000D+01
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ecut 0.40000000000000D+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 1
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 10 10 10
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nspden 1
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nspinor 1
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occ 0.20000000000000D+01 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 -0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.50000000000000D+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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-1 -1 -1 0 0 1 0 1 0
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1 1 1 0 0 -1 0 -1 0
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0 1 0 1 0 0 -1 -1 -1
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0 -1 0 -1 0 0 1 1 1
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0 0 1 -1 -1 -1 1 0 0
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0 0 -1 1 1 1 -1 0 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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-1 -1 -1 0 0 1 1 0 0
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1 1 1 0 0 -1 -1 0 0
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1 0 0 0 1 0 -1 -1 -1
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-1 0 0 0 -1 0 1 1 1
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0 0 1 -1 -1 -1 0 1 0
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0 0 -1 1 1 1 0 -1 0
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-1 -1 -1 1 0 0 0 0 1
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1 1 1 -1 0 0 0 0 -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 0 -1 -1 -1 0 1 0
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-1 0 0 1 1 1 0 -1 0
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0 0 1 0 1 0 -1 -1 -1
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0 0 -1 0 -1 0 1 1 1
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1 0 0 -1 -1 -1 0 0 1
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-1 0 0 1 1 1 0 0 -1
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0 1 0 0 0 1 -1 -1 -1
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0 -1 0 0 0 -1 1 1 1
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-1 -1 -1 1 0 0 0 1 0
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1 1 1 -1 0 0 0 -1 0
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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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0 1 0 -1 -1 -1 0 0 1
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0 -1 0 1 1 1 0 0 -1
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1 0 0 0 0 1 -1 -1 -1
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-1 0 0 0 0 -1 1 1 1
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-1 -1 -1 0 1 0 1 0 0
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1 1 1 0 -1 0 -1 0 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 -1 0 1 0 0 0 1
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1 1 1 0 -1 0 0 0 -1
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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 0 -1 -1 -1 1 0 0
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0 -1 0 1 1 1 -1 0 0
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0 0 1 1 0 0 -1 -1 -1
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0 0 -1 -1 0 0 1 1 1
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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 0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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znucl 0.30000000000000D+01
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zion 0.10000000000000D+01
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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 = 1 lmnmax= 1
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Atom type= 1 pspso= 0 nekb= 1
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iln lpsang iproj ekb(:)
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1 0 1 1.2427973E+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 0.44157718503968D-06 0.00000000000000D+00
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2 1 1 1 -0.14719239505023D-06 0.00000000000000D+00
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3 1 1 1 -0.14719239527228D-06 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 -0.14719239493921D-06 0.00000000000000D+00
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2 1 2 1 0.44157718503968D-06 0.00000000000000D+00
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3 1 2 1 -0.14719239416205D-06 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 -0.14719239505023D-06 0.00000000000000D+00
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2 1 3 1 -0.14719239427308D-06 0.00000000000000D+00
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3 1 3 1 0.44157718503968D-06 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 -0.59694279289404D+00 0.42284506827808D-11
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2 1 1 1 0.82547816741645D+00 -0.47009605758284D-15
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3 1 1 1 0.82547816741645D+00 -0.47009605757961D-15
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1 1 2 1 0.82547816741645D+00 -0.47009605758284D-15
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2 1 2 1 -0.17950500857394D+01 0.00000000000000D+00
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3 1 2 1 0.14409375090653D+00 0.94019211516567D-15
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1 1 3 1 0.82547816741645D+00 -0.47009605758284D-15
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2 1 3 1 0.14409375090653D+00 0.94019211516567D-15
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3 1 3 1 -0.17950500857394D+01 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0
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1 1 1 1 0.88307272576901D+00 -0.18590112851195D-12
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2 1 1 1 -0.29435757525631D+00 0.61967042837319D-13
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3 1 1 1 -0.29435757525632D+00 0.61967042837319D-13
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1 1 2 1 -0.29435757525631D+00 0.61967042837318D-13
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2 1 2 1 0.88307272576902D+00 -0.18590112851195D-12
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3 1 2 1 -0.29435757525632D+00 0.61967042837318D-13
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1 1 3 1 -0.29435757525632D+00 0.61967042837319D-13
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2 1 3 1 -0.29435757525632D+00 0.61967042837318D-13
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3 1 3 1 0.88307272576902D+00 -0.18590112851195D-12
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