mirror of https://github.com/abinit/abinit.git
280 lines
16 KiB
Plaintext
280 lines
16 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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DDB for Al, 4.0Ha, 10SP in the IBZ. For testing purposes only.
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usepaw 0
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natom 1
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nkpt 32
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nsppol 1
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nsym 48
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ntypat 1
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occopt 4
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nband 4
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acell 0.76000000000000D+01 0.76000000000000D+01 0.76000000000000D+01
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amu 0.26960000000000D+02
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dilatmx 0.10000000000000D+01
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ecut 0.25000000000000D+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 -0.25000000000000D+00 0.50000000000000D+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 0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+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 0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.50000000000000D+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 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 12 12 12
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nspden 1
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nspinor 1
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occ 0.20000000892064D+01 0.13333317035453D+01 0.71715644836845D-06
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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 0.40000000000000D-01
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typat 1
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wtk 0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-01 0.31250000000000D-01
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0.31250000000000D-01 0.31250000000000D-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= 6
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2nd derivatives (non-stat.) - # elements : 9
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qpt 2.50000000E-01 2.50000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.21145571594518D+00 -0.12715892173890D-15
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2 1 1 1 0.13129148376560D+00 0.71106431349276D-16
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3 1 1 1 0.80164232179636D-01 -0.95353914697052D-17
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1 1 2 1 0.13129148376560D+00 0.71106431349276D-16
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2 1 2 1 0.21145571594518D+00 0.10803016290108D-16
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3 1 2 1 0.80164232179632D-01 0.85487969209527D-16
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1 1 3 1 0.80164232179637D-01 -0.95353914697052D-17
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2 1 3 1 0.80164232179632D-01 0.85487969209527D-16
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3 1 3 1 0.16032846435923D+00 0.94435147802626D-17
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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 0.98349724941826D-06 0.00000000000000D+00
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2 1 1 1 0.49174862337686D-06 0.00000000000000D+00
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3 1 1 1 0.49174862315482D-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 0.49174862315482D-06 0.00000000000000D+00
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2 1 2 1 0.98349724364510D-06 0.00000000000000D+00
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3 1 2 1 0.49174862182255D-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 0.49174862359891D-06 0.00000000000000D+00
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2 1 3 1 0.49174862160051D-06 0.00000000000000D+00
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3 1 3 1 0.98349724808600D-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 5.00000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.15187997106731D+01 0.00000000000000D+00
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2 1 1 1 0.14203960246121D+01 0.00000000000000D+00
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3 1 1 1 0.98403686060987D-01 0.00000000000000D+00
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1 1 2 1 0.14203960246121D+01 0.00000000000000D+00
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2 1 2 1 0.15187997106731D+01 0.00000000000000D+00
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3 1 2 1 0.98403686060983D-01 0.00000000000000D+00
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1 1 3 1 0.98403686060988D-01 0.00000000000000D+00
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2 1 3 1 0.98403686060983D-01 0.00000000000000D+00
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3 1 3 1 0.19680737212194D+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 0.17817779209509D+01 0.24522242179714D-13
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2 1 1 1 0.11302148799871D+00 0.00000000000000D+00
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3 1 1 1 0.11302148799871D+00 0.00000000000000D+00
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1 1 2 1 0.11302148799871D+00 0.00000000000000D+00
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2 1 2 1 0.22604297599737D+00 0.00000000000000D+00
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3 1 2 1 0.11302148799871D+00 0.00000000000000D+00
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1 1 3 1 0.11302148799871D+00 0.00000000000000D+00
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2 1 3 1 0.11302148799871D+00 0.00000000000000D+00
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3 1 3 1 0.22604297599737D+00 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 2.50000000E-01 2.50000000E-01 1.0
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1 1 1 1 0.62891311651172D+00 0.10028357991657D-16
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2 1 1 1 0.31445655825588D+00 0.86848237403480D-16
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3 1 1 1 0.31445655825588D+00 0.31825175032580D-16
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1 1 2 1 0.31445655825588D+00 0.86848237403480D-16
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2 1 2 1 0.80205931291674D+00 0.50774142817371D-14
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3 1 2 1 0.60015551846327D+00 -0.50458504351867D-14
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1 1 3 1 0.31445655825588D+00 0.31825175032580D-16
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2 1 3 1 0.60015551846327D+00 -0.50458504351867D-14
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3 1 3 1 0.80205931291674D+00 0.51863887117199D-14
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2nd derivatives (non-stat.) - # elements : 9
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qpt 5.00000000E-01 -2.50000000E-01 2.50000000E-01 1.0
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1 1 1 1 0.11138646333012D+00 0.80813759654043D-15
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2 1 1 1 0.55693231665084D-01 0.40296348476251D-15
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3 1 1 1 0.55693231665087D-01 0.31962283243975D-15
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1 1 2 1 0.55693231665084D-01 0.40296348476251D-15
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2 1 2 1 0.43446690500443D+00 0.46063549246521D-15
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3 1 2 1 0.37877367333940D+00 0.42678876234128D-16
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1 1 3 1 0.55693231665087D-01 0.31962283243975D-15
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2 1 3 1 0.37877367333940D+00 0.42678876234128D-16
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3 1 3 1 0.43446690500444D+00 0.41815062931487D-15
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