mirror of https://github.com/abinit/abinit.git
289 lines
18 KiB
Plaintext
289 lines
18 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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Al 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 10
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acell 0.75000000000000D+01 0.75000000000000D+01 0.75000000000000D+01
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amu 0.26981539000000D+02
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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 7
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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 0.00000000000000D+00
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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 0.15625000000000D-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 0.13000000000000D+02
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zion 0.30000000000000D+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 = 3 lmnmax= 3
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Atom type= 1 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 0 1 1.7687444E+00 0.0000000E+00
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2 1 1 0.0000000E+00 9.0055415E-01
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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 0.92219097469481D-04 0.00000000000000D+00
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2 1 1 1 0.46109548734297D-04 0.00000000000000D+00
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3 1 1 1 0.46109548731632D-04 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 0.46109548735185D-04 0.00000000000000D+00
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2 1 2 1 0.92219097463264D-04 0.00000000000000D+00
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3 1 2 1 0.46109548732520D-04 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 0.46109548732076D-04 0.00000000000000D+00
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2 1 3 1 0.46109548731188D-04 0.00000000000000D+00
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3 1 3 1 0.92219097458823D-04 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 0.80925597397221D+00 0.57308878610391D-10
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2 1 1 1 -0.88263114490980D+00 0.44942408144896D-11
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3 1 1 1 -0.88263114490980D+00 0.44942408144896D-11
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1 1 2 1 -0.88263114490980D+00 0.44942408144896D-11
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2 1 2 1 -0.17652622898196D+01 0.89884816289793D-11
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3 1 2 1 -0.88263114490980D+00 0.44942408144896D-11
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1 1 3 1 -0.88263114490980D+00 0.44942408144896D-11
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2 1 3 1 -0.88263114490981D+00 0.44942408144896D-11
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3 1 3 1 -0.17652622898196D+01 0.89884816289793D-11
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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 0.16934609450836D+01 0.59474630108618D-09
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2 1 1 1 0.23178177968922D+01 0.72436945395094D-09
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3 1 1 1 -0.62435685180865D+00 -0.12962315286476D-09
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1 1 2 1 0.23178177968922D+01 0.72436945395094D-09
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2 1 2 1 0.16934609450836D+01 0.59474630108618D-09
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3 1 2 1 -0.62435685180865D+00 -0.12962315286476D-09
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1 1 3 1 -0.62435685180864D+00 -0.12962315286476D-09
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2 1 3 1 -0.62435685180865D+00 -0.12962315286476D-09
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3 1 3 1 -0.12487137036173D+01 -0.25924630572952D-09
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