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, 10 k points 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 0.26981539000000D+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 7
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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 0.20000000892199D+01 0.13333317039675D+01 0.71668891315786D-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 : 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 0.93811940393707D-06 0.00000000000000D+00
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2 1 1 1 0.46905969997013D-06 0.00000000000000D+00
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3 1 1 1 0.46905970108035D-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 0.46905970174649D-06 0.00000000000000D+00
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2 1 2 1 0.93811940748978D-06 0.00000000000000D+00
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3 1 2 1 0.46905970418898D-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 0.46905970196853D-06 0.00000000000000D+00
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2 1 3 1 0.46905970285671D-06 0.00000000000000D+00
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3 1 3 1 0.93811940571342D-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 -2.50000000E-01 2.50000000E-01 0.00000000E+00 1.0
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1 1 1 1 0.79999414527671D+00 0.14948467056469D-13
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2 1 1 1 0.48764966415467D+00 -0.14977547121344D-13
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3 1 1 1 0.20168733060149D+00 0.61624890869044D-16
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1 1 2 1 0.48764966415468D+00 -0.14977547121344D-13
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2 1 2 1 0.79999414527671D+00 0.14908365433104D-13
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3 1 2 1 0.20168733060149D+00 -0.29882661638491D-16
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1 1 3 1 0.20168733060149D+00 0.61624890869044D-16
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2 1 3 1 0.20168733060149D+00 -0.29882661638491D-16
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3 1 3 1 0.40337466120294D+00 -0.61617256646769D-17
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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 0.15155759207583D+01 0.00000000000000D+00
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2 1 1 1 0.14182253426205D+01 0.00000000000000D+00
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3 1 1 1 0.97350578137911D-01 0.00000000000000D+00
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1 1 2 1 0.14182253426205D+01 0.00000000000000D+00
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2 1 2 1 0.15155759207583D+01 0.00000000000000D+00
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3 1 2 1 0.97350578137910D-01 0.00000000000000D+00
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1 1 3 1 0.97350578137912D-01 0.00000000000000D+00
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2 1 3 1 0.97350578137909D-01 0.00000000000000D+00
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3 1 3 1 0.19470115627579D+00 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 9
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qpt -2.50000000E-01 5.00000000E-01 2.50000000E-01 1.0
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1 1 1 1 0.43148329347221D+00 0.23429405078838D-16
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2 1 1 1 0.53663015794007D-01 -0.43106439857130D-16
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3 1 1 1 0.37782027767826D+00 0.47585790184980D-16
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1 1 2 1 0.53663015794010D-01 -0.43106439857130D-16
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2 1 2 1 0.10732603158797D+00 0.21415578591196D-16
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3 1 2 1 0.53663015794010D-01 -0.66617593879568D-16
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1 1 3 1 0.37782027767826D+00 0.47585790184980D-16
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2 1 3 1 0.53663015794009D-01 -0.66617593879568D-16
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3 1 3 1 0.43148329347222D+00 0.43965408770895D-16
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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 0.17780631817057D+01 0.11773271292058D-12
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2 1 1 1 0.11276954255764D+00 0.00000000000000D+00
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3 1 1 1 0.11276954255764D+00 0.00000000000000D+00
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1 1 2 1 0.11276954255764D+00 0.00000000000000D+00
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2 1 2 1 0.22553908511523D+00 0.00000000000000D+00
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3 1 2 1 0.11276954255764D+00 0.00000000000000D+00
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1 1 3 1 0.11276954255764D+00 0.00000000000000D+00
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2 1 3 1 0.11276954255764D+00 0.00000000000000D+00
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3 1 3 1 0.22553908511523D+00 0.00000000000000D+00
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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 0.20949767221929D+00 -0.12715892173890D-15
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2 1 1 1 0.12979857293965D+00 0.71106431349276D-16
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3 1 1 1 0.79699099279693D-01 -0.95353914697052D-17
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1 1 2 1 0.12979857293965D+00 0.71106431349276D-16
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2 1 2 1 0.20949767221929D+00 0.10803016290108D-16
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3 1 2 1 0.79699099279691D-01 0.85487969209527D-16
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1 1 3 1 0.79699099279693D-01 -0.95353914697052D-17
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2 1 3 1 0.79699099279690D-01 0.85487969209527D-16
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3 1 3 1 0.15939819855934D+00 0.94435147802626D-17
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