mirror of https://github.com/abinit/abinit.git
1062 lines
69 KiB
Plaintext
1062 lines
69 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 100401
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Total DDB for complete Silicon FxE tensor
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usepaw 0
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natom 2
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nkpt 128
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nsppol 1
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nsym 48
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ntypat 1
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occopt 1
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nband 4
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acell 0.10102000000000D+02 0.10102000000000D+02 0.10102000000000D+02
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amu 0.28085500000000D+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 -0.12500000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 -0.12500000000000D+00 0.00000000000000D+00
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-0.12500000000000D+00 -0.12500000000000D+00 0.12500000000000D+00
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-0.12500000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 -0.37500000000000D+00 0.00000000000000D+00
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-0.12500000000000D+00 -0.37500000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.12500000000000D+00
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-0.12500000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 -0.12500000000000D+00 0.00000000000000D+00
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-0.37500000000000D+00 -0.12500000000000D+00 0.12500000000000D+00
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-0.25000000000000D+00 -0.12500000000000D+00 0.25000000000000D+00
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-0.12500000000000D+00 -0.12500000000000D+00 0.37500000000000D+00
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-0.12500000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.37500000000000D+00 0.00000000000000D+00
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-0.12500000000000D+00 0.37500000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.12500000000000D+00
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-0.12500000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 -0.37500000000000D+00 0.00000000000000D+00
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-0.37500000000000D+00 -0.37500000000000D+00 0.12500000000000D+00
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-0.25000000000000D+00 -0.37500000000000D+00 0.25000000000000D+00
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-0.12500000000000D+00 -0.37500000000000D+00 0.37500000000000D+00
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0.37500000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.37500000000000D+00
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-0.12500000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 -0.12500000000000D+00 0.00000000000000D+00
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0.37500000000000D+00 -0.12500000000000D+00 0.12500000000000D+00
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0.50000000000000D+00 -0.12500000000000D+00 0.25000000000000D+00
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-0.37500000000000D+00 -0.12500000000000D+00 0.37500000000000D+00
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-0.25000000000000D+00 -0.12500000000000D+00 0.50000000000000D+00
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-0.12500000000000D+00 -0.12500000000000D+00 -0.37500000000000D+00
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-0.12500000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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-0.12500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.12500000000000D+00
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-0.12500000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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-0.37500000000000D+00 0.37500000000000D+00 0.12500000000000D+00
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-0.25000000000000D+00 0.37500000000000D+00 0.25000000000000D+00
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-0.12500000000000D+00 0.37500000000000D+00 0.37500000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.37500000000000D+00
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-0.12500000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.37500000000000D+00 -0.37500000000000D+00 0.12500000000000D+00
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0.50000000000000D+00 -0.37500000000000D+00 0.25000000000000D+00
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-0.37500000000000D+00 -0.37500000000000D+00 0.37500000000000D+00
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-0.25000000000000D+00 -0.37500000000000D+00 0.50000000000000D+00
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-0.12500000000000D+00 -0.37500000000000D+00 -0.37500000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.12500000000000D+00
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0.37500000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.37500000000000D+00
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-0.37500000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 -0.37500000000000D+00
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-0.12500000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 -0.12500000000000D+00 0.00000000000000D+00
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0.12500000000000D+00 -0.12500000000000D+00 0.12500000000000D+00
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0.25000000000000D+00 -0.12500000000000D+00 0.25000000000000D+00
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0.37500000000000D+00 -0.12500000000000D+00 0.37500000000000D+00
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0.50000000000000D+00 -0.12500000000000D+00 0.50000000000000D+00
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-0.37500000000000D+00 -0.12500000000000D+00 -0.37500000000000D+00
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-0.25000000000000D+00 -0.12500000000000D+00 -0.25000000000000D+00
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-0.12500000000000D+00 -0.12500000000000D+00 -0.12500000000000D+00
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-0.37500000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.12500000000000D+00
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-0.12500000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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-0.37500000000000D+00 0.12500000000000D+00 0.12500000000000D+00
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-0.25000000000000D+00 0.12500000000000D+00 0.25000000000000D+00
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-0.12500000000000D+00 0.12500000000000D+00 0.37500000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.37500000000000D+00
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-0.12500000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.37500000000000D+00 0.37500000000000D+00 0.12500000000000D+00
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0.50000000000000D+00 0.37500000000000D+00 0.25000000000000D+00
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-0.37500000000000D+00 0.37500000000000D+00 0.37500000000000D+00
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-0.25000000000000D+00 0.37500000000000D+00 0.50000000000000D+00
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-0.12500000000000D+00 0.37500000000000D+00 -0.37500000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.12500000000000D+00
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0.37500000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.37500000000000D+00
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-0.37500000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 -0.37500000000000D+00
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-0.12500000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 -0.37500000000000D+00 0.00000000000000D+00
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0.12500000000000D+00 -0.37500000000000D+00 0.12500000000000D+00
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0.25000000000000D+00 -0.37500000000000D+00 0.25000000000000D+00
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0.37500000000000D+00 -0.37500000000000D+00 0.37500000000000D+00
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0.50000000000000D+00 -0.37500000000000D+00 0.50000000000000D+00
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-0.37500000000000D+00 -0.37500000000000D+00 -0.37500000000000D+00
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-0.25000000000000D+00 -0.37500000000000D+00 -0.25000000000000D+00
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-0.12500000000000D+00 -0.37500000000000D+00 -0.12500000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.12500000000000D+00
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0.12500000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.37500000000000D+00
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0.37500000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 -0.37500000000000D+00
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-0.37500000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 -0.12500000000000D+00
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0.00000000000000D+00 -0.12500000000000D+00 0.25000000000000D+00
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0.12500000000000D+00 -0.12500000000000D+00 0.37500000000000D+00
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0.25000000000000D+00 -0.12500000000000D+00 0.50000000000000D+00
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0.37500000000000D+00 -0.12500000000000D+00 -0.37500000000000D+00
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0.50000000000000D+00 -0.12500000000000D+00 -0.25000000000000D+00
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-0.37500000000000D+00 -0.12500000000000D+00 -0.12500000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.12500000000000D+00
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-0.37500000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.37500000000000D+00
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-0.12500000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.12500000000000D+00
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0.00000000000000D+00 -0.37500000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.37500000000000D+00
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0.00000000000000D+00 -0.12500000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.12500000000000D+00
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0.37500000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.37500000000000D+00
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-0.37500000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 -0.37500000000000D+00
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-0.12500000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.12500000000000D+00
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0.00000000000000D+00 0.37500000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.37500000000000D+00
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0.00000000000000D+00 -0.37500000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 -0.37500000000000D+00
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0.00000000000000D+00 -0.12500000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.12500000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.37500000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 15 15 15
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nspden 1
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nspinor 1
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occ 0.20000000000000D+01 0.20000000000000D+01 0.20000000000000D+01
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0.20000000000000D+01
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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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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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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
tolwfr 0.10000000000000D+01
|
|
tphysel 0.00000000000000D+00
|
|
tsmear 0.10000000000000D-01
|
|
typat 1 1
|
|
wtk 0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02 0.78125000000000D-02
|
|
0.78125000000000D-02 0.78125000000000D-02
|
|
xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
|
|
0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
|
|
znucl 0.14000000000000D+02
|
|
zion 0.40000000000000D+01
|
|
|
|
Description of the potentials (KB energies)
|
|
vrsio8 (for pseudopotentials)=100401
|
|
usepaw = 0
|
|
dimekb = 3 lmnmax= 9
|
|
Atom type= 1 pspso= 0 nekb= 2
|
|
iln lpsang iproj ekb(:)
|
|
1 0 1 3.2751939E+00 0.0000000E+00
|
|
2 1 1 0.0000000E+00 1.8262411E+00
|
|
|
|
**** Database of total energy derivatives ****
|
|
Number of data blocks= 4
|
|
|
|
1st derivatives - # elements : 12
|
|
1 1 0.00000000000000D+00 0.00000000000000D+00
|
|
2 1 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 0.00000000000000D+00 0.00000000000000D+00
|
|
1 2 0.00000000000000D+00 0.00000000000000D+00
|
|
2 2 0.00000000000000D+00 0.00000000000000D+00
|
|
3 2 0.00000000000000D+00 0.00000000000000D+00
|
|
1 5 0.13665610618277D-03 0.00000000000000D+00
|
|
2 5 0.13665610618277D-03 0.00000000000000D+00
|
|
3 5 0.13665610618277D-03 0.00000000000000D+00
|
|
1 6 0.00000000000000D+00 0.00000000000000D+00
|
|
2 6 0.00000000000000D+00 0.00000000000000D+00
|
|
3 6 0.00000000000000D+00 0.00000000000000D+00
|
|
|
|
Total energy - # elements : 1
|
|
-0.79021310905850D+01 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 171
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 0.70211571802358D+01 0.00000000000000D+00
|
|
2 1 1 1 0.35105785901179D+01 0.00000000000000D+00
|
|
3 1 1 1 0.35105785901179D+01 0.00000000000000D+00
|
|
1 2 1 1 -0.70210784713160D+01 0.15628139018189D-16
|
|
2 2 1 1 -0.35105392356580D+01 -0.18712748884474D-16
|
|
3 2 1 1 -0.35105392356580D+01 0.21464178443245D-16
|
|
1 4 1 1 -0.25375015848445D+02 0.00000000000000D+00
|
|
2 4 1 1 -0.15901631863121D-16 0.00000000000000D+00
|
|
3 4 1 1 0.62160924555836D-16 0.00000000000000D+00
|
|
1 1 2 1 0.35105785901179D+01 0.00000000000000D+00
|
|
2 1 2 1 0.70211571802358D+01 0.00000000000000D+00
|
|
3 1 2 1 0.35105785901179D+01 0.00000000000000D+00
|
|
1 2 2 1 -0.35105392356580D+01 -0.18712748884474D-16
|
|
2 2 2 1 -0.70210784713159D+01 -0.51633913667024D-17
|
|
3 2 2 1 -0.35105392356580D+01 0.11070418958731D-16
|
|
1 4 2 1 0.74014868308344D-16 0.00000000000000D+00
|
|
2 4 2 1 -0.25375015848445D+02 0.00000000000000D+00
|
|
3 4 2 1 0.51463463120645D-16 0.00000000000000D+00
|
|
1 1 3 1 0.35105785901179D+01 0.00000000000000D+00
|
|
2 1 3 1 0.35105785901179D+01 0.00000000000000D+00
|
|
3 1 3 1 0.70211571802358D+01 0.00000000000000D+00
|
|
1 2 3 1 -0.35105392356580D+01 0.21464178443245D-16
|
|
2 2 3 1 -0.35105392356580D+01 0.11070418958731D-16
|
|
3 2 3 1 -0.70210784713160D+01 0.93779895878513D-17
|
|
1 4 3 1 -0.74014868308344D-16 0.00000000000000D+00
|
|
2 4 3 1 -0.40187760526796D-16 0.00000000000000D+00
|
|
3 4 3 1 -0.25375015848445D+02 0.00000000000000D+00
|
|
1 1 1 2 -0.70210784713160D+01 -0.15628139018189D-16
|
|
2 1 1 2 -0.35105392356580D+01 0.18712748884474D-16
|
|
3 1 1 2 -0.35105392356580D+01 -0.21464178443245D-16
|
|
1 2 1 2 0.70211571802358D+01 0.00000000000000D+00
|
|
2 2 1 2 0.35105785901179D+01 0.00000000000000D+00
|
|
3 2 1 2 0.35105785901179D+01 0.00000000000000D+00
|
|
1 4 1 2 -0.25375015848445D+02 0.00000000000000D+00
|
|
2 4 1 2 -0.15901631863121D-16 0.00000000000000D+00
|
|
3 4 1 2 0.62160924555836D-16 0.00000000000000D+00
|
|
1 1 2 2 -0.35105392356580D+01 0.18712748884474D-16
|
|
2 1 2 2 -0.70210784713159D+01 0.51633913667024D-17
|
|
3 1 2 2 -0.35105392356580D+01 -0.11070418958731D-16
|
|
1 2 2 2 0.35105785901179D+01 0.00000000000000D+00
|
|
2 2 2 2 0.70211571802358D+01 0.00000000000000D+00
|
|
3 2 2 2 0.35105785901179D+01 0.00000000000000D+00
|
|
1 4 2 2 0.74014868308344D-16 0.00000000000000D+00
|
|
2 4 2 2 -0.25375015848445D+02 0.00000000000000D+00
|
|
3 4 2 2 0.51463463120645D-16 0.00000000000000D+00
|
|
1 1 3 2 -0.35105392356580D+01 -0.21464178443245D-16
|
|
2 1 3 2 -0.35105392356580D+01 -0.11070418958731D-16
|
|
3 1 3 2 -0.70210784713160D+01 -0.93779895878513D-17
|
|
1 2 3 2 0.35105785901179D+01 0.00000000000000D+00
|
|
2 2 3 2 0.35105785901179D+01 0.00000000000000D+00
|
|
3 2 3 2 0.70211571802358D+01 0.00000000000000D+00
|
|
1 4 3 2 -0.74014868308344D-16 0.00000000000000D+00
|
|
2 4 3 2 -0.40187760526796D-16 0.00000000000000D+00
|
|
3 4 3 2 -0.25375015848445D+02 0.00000000000000D+00
|
|
1 1 1 4 -0.25375023944272D+02 0.00000000000000D+00
|
|
2 1 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
1 2 1 4 -0.25375023944272D+02 0.00000000000000D+00
|
|
2 2 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
3 2 1 4 0.00000000000000D+00 0.00000000000000D+00
|
|
1 4 1 4 -0.28082142487995D+03 0.00000000000000D+00
|
|
2 4 1 4 0.93607141626649D+02 0.00000000000000D+00
|
|
3 4 1 4 0.93607141626649D+02 0.00000000000000D+00
|
|
1 1 2 4 0.13005252882275D-16 0.00000000000000D+00
|
|
2 1 2 4 -0.25375023944272D+02 0.00000000000000D+00
|
|
3 1 2 4 0.45563547219320D-16 0.00000000000000D+00
|
|
1 2 2 4 0.82575935082454D-17 0.00000000000000D+00
|
|
2 2 2 4 -0.25375023944272D+02 0.00000000000000D+00
|
|
3 2 2 4 0.45563546116413D-16 0.00000000000000D+00
|
|
1 4 2 4 0.93607141626649D+02 0.00000000000000D+00
|
|
2 4 2 4 -0.28082142487995D+03 0.00000000000000D+00
|
|
3 4 2 4 0.93607141626649D+02 0.00000000000000D+00
|
|
1 1 3 4 0.30104322980656D-16 0.00000000000000D+00
|
|
2 1 3 4 0.71449113969789D-16 0.00000000000000D+00
|
|
3 1 3 4 -0.25375023944272D+02 0.00000000000000D+00
|
|
1 2 3 4 0.34851983457593D-16 0.00000000000000D+00
|
|
2 2 3 4 0.71449113969789D-16 0.00000000000000D+00
|
|
3 2 3 4 -0.25375023944272D+02 0.00000000000000D+00
|
|
1 4 3 4 0.93607141626649D+02 0.00000000000000D+00
|
|
2 4 3 4 0.93607141626649D+02 0.00000000000000D+00
|
|
3 4 3 4 -0.28082142487995D+03 0.00000000000000D+00
|
|
1 1 1 5 0.18625206814730D-07 0.00000000000000D+00
|
|
2 1 1 5 0.14449034538652D-07 0.00000000000000D+00
|
|
3 1 1 5 -0.35157176564548D-08 0.00000000000000D+00
|
|
1 2 1 5 0.18610584098034D-07 0.00000000000000D+00
|
|
2 2 1 5 0.14439540247702D-07 0.00000000000000D+00
|
|
3 2 1 5 -0.35106117370295D-08 0.00000000000000D+00
|
|
1 4 1 5 -0.16672731138033D-07 0.00000000000000D+00
|
|
2 4 1 5 0.37883190813456D-07 0.00000000000000D+00
|
|
3 4 1 5 -0.45847014689642D-07 0.00000000000000D+00
|
|
1 5 1 5 0.16797151670102D+01 0.00000000000000D+00
|
|
2 5 1 5 0.61430339688045D+00 0.00000000000000D+00
|
|
3 5 1 5 0.61430340104319D+00 0.00000000000000D+00
|
|
1 6 1 5 -0.33853706681628D-11 0.00000000000000D+00
|
|
2 6 1 5 0.29065462180543D-14 0.00000000000000D+00
|
|
3 6 1 5 -0.10652109806471D-10 0.00000000000000D+00
|
|
1 1 2 5 0.14457197986282D-07 0.00000000000000D+00
|
|
2 1 2 5 0.18623130448004D-07 0.00000000000000D+00
|
|
3 1 2 5 -0.35203353541362D-08 0.00000000000000D+00
|
|
1 2 2 5 0.14442575818623D-07 0.00000000000000D+00
|
|
2 2 2 5 0.18623021796047D-07 0.00000000000000D+00
|
|
3 2 2 5 -0.35058434065066D-08 0.00000000000000D+00
|
|
1 4 2 5 0.37888858032899D-07 0.00000000000000D+00
|
|
2 4 2 5 -0.16671209117620D-07 0.00000000000000D+00
|
|
3 4 2 5 -0.45850425107806D-07 0.00000000000000D+00
|
|
1 5 2 5 0.61430337801888D+00 0.00000000000000D+00
|
|
2 5 2 5 0.16797151445225D+01 0.00000000000000D+00
|
|
3 5 2 5 0.61430337623165D+00 0.00000000000000D+00
|
|
1 6 2 5 0.10659446877080D-10 0.00000000000000D+00
|
|
2 6 2 5 0.20399084464574D-14 0.00000000000000D+00
|
|
3 6 2 5 -0.10650098751017D-10 0.00000000000000D+00
|
|
1 1 3 5 0.11157177595062D-07 0.00000000000000D+00
|
|
2 1 3 5 0.11150301253789D-07 0.00000000000000D+00
|
|
3 1 3 5 0.15174593138834D-07 0.00000000000000D+00
|
|
1 2 3 5 0.11151946139561D-07 0.00000000000000D+00
|
|
2 2 3 5 0.11159583684599D-07 0.00000000000000D+00
|
|
3 2 3 5 0.15189119281126D-07 0.00000000000000D+00
|
|
1 4 3 5 -0.14633394673669D-07 0.00000000000000D+00
|
|
2 4 3 5 -0.14634727433913D-07 0.00000000000000D+00
|
|
3 4 3 5 0.78996371643238D-07 0.00000000000000D+00
|
|
1 5 3 5 0.61430339934001D+00 0.00000000000000D+00
|
|
2 5 3 5 0.61430339797168D+00 0.00000000000000D+00
|
|
3 5 3 5 0.16797151684625D+01 0.00000000000000D+00
|
|
1 6 3 5 0.10657038057801D-10 0.00000000000000D+00
|
|
2 6 3 5 0.14378495005978D-14 0.00000000000000D+00
|
|
3 6 3 5 0.33875642757534D-11 0.00000000000000D+00
|
|
1 1 1 6 0.14706971572899D-07 0.00000000000000D+00
|
|
2 1 1 6 -0.10025444317757D+01 0.00000000000000D+00
|
|
3 1 1 6 -0.10025444210939D+01 0.00000000000000D+00
|
|
1 2 1 6 0.14686690945184D-07 0.00000000000000D+00
|
|
2 2 1 6 0.10025459965460D+01 0.00000000000000D+00
|
|
3 2 1 6 0.10025460072077D+01 0.00000000000000D+00
|
|
1 4 1 6 -0.13857219286290D-05 0.00000000000000D+00
|
|
2 4 1 6 0.13877780974405D-05 0.00000000000000D+00
|
|
3 4 1 6 0.15649343425207D-05 0.00000000000000D+00
|
|
1 5 1 6 -0.33852729415986D-11 0.00000000000000D+00
|
|
2 5 1 6 0.10659563958480D-10 0.00000000000000D+00
|
|
3 5 1 6 0.10657344125817D-10 0.00000000000000D+00
|
|
1 6 1 6 0.10692020783263D+01 0.00000000000000D+00
|
|
2 6 1 6 -0.64929082041269D-11 0.00000000000000D+00
|
|
3 6 1 6 0.13834707739585D-14 0.00000000000000D+00
|
|
1 1 2 6 -0.10025444698656D+01 0.00000000000000D+00
|
|
2 1 2 6 0.14668303195972D-07 0.00000000000000D+00
|
|
3 1 2 6 -0.10025444592026D+01 0.00000000000000D+00
|
|
1 2 2 6 0.10025460346389D+01 0.00000000000000D+00
|
|
2 2 2 6 0.14668150333000D-07 0.00000000000000D+00
|
|
3 2 2 6 0.10025460452616D+01 0.00000000000000D+00
|
|
1 4 2 6 0.13878067748781D-05 0.00000000000000D+00
|
|
2 4 2 6 -0.13857506504347D-05 0.00000000000000D+00
|
|
3 4 2 6 0.15649124290033D-05 0.00000000000000D+00
|
|
1 5 2 6 0.29062034106357D-14 0.00000000000000D+00
|
|
2 5 2 6 0.27981970314595D-14 0.00000000000000D+00
|
|
3 5 2 6 0.14072263894342D-14 0.00000000000000D+00
|
|
1 6 2 6 -0.64922561147970D-11 0.00000000000000D+00
|
|
2 6 2 6 0.10692020829039D+01 0.00000000000000D+00
|
|
3 6 2 6 0.64881344985201D-11 0.00000000000000D+00
|
|
1 1 3 6 -0.10025446881563D+01 0.00000000000000D+00
|
|
2 1 3 6 -0.10025446881459D+01 0.00000000000000D+00
|
|
3 1 3 6 0.85296608280485D-08 0.00000000000000D+00
|
|
1 2 3 6 0.10025462381983D+01 0.00000000000000D+00
|
|
2 2 3 6 0.10025462381886D+01 0.00000000000000D+00
|
|
3 2 3 6 0.85497609525878D-08 0.00000000000000D+00
|
|
1 4 3 6 0.14513829022175D-05 0.00000000000000D+00
|
|
2 4 3 6 0.14513843066434D-05 0.00000000000000D+00
|
|
3 4 3 6 -0.14278993791477D-05 0.00000000000000D+00
|
|
1 5 3 6 -0.10652155633653D-10 0.00000000000000D+00
|
|
2 5 3 6 -0.10650828999675D-10 0.00000000000000D+00
|
|
3 5 3 6 0.33873056473423D-11 0.00000000000000D+00
|
|
1 6 3 6 0.10065806954630D-14 0.00000000000000D+00
|
|
2 6 3 6 0.64885817130351D-11 0.00000000000000D+00
|
|
3 6 3 6 0.10692021695938D+01 0.00000000000000D+00
|
|
|
|
3rd derivatives (long wave) - # elements : 540
|
|
qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
|
|
1 1 1 1 1 10 0.00000000000000D+00 0.00000000000000D+00
|
|
2 1 1 1 1 10 0.00000000000000D+00 -0.33881153713167D-06
|
|
3 1 1 1 1 10 0.00000000000000D+00 0.13259988773662D-06
|
|
1 2 1 1 1 10 0.00000000000000D+00 -0.61420874305111D+01
|
|
2 2 1 1 1 10 0.00000000000000D+00 0.30710431169244D+01
|
|
3 2 1 1 1 10 0.00000000000000D+00 0.30710446317650D+01
|
|
1 4 1 1 1 10 0.00000000000000D+00 -0.52654383104915D+02
|
|
2 4 1 1 1 10 0.00000000000000D+00 0.26327195418810D+02
|
|
3 4 1 1 1 10 0.00000000000000D+00 0.26327195418810D+02
|
|
1 5 1 1 1 10 0.19031465589833D+01 -0.00000000000000D+00
|
|
2 5 1 1 1 10 0.36874102929813D+01 -0.00000000000000D+00
|
|
3 5 1 1 1 10 0.36874102368538D+01 -0.00000000000000D+00
|
|
1 6 1 1 1 10 0.34792886762028D+01 -0.00000000000000D+00
|
|
2 6 1 1 1 10 -0.17396443464929D+01 -0.00000000000000D+00
|
|
3 6 1 1 1 10 -0.17396443637558D+01 -0.00000000000000D+00
|
|
1 1 2 1 1 10 0.00000000000000D+00 0.33881153713167D-06
|
|
2 1 2 1 1 10 0.00000000000000D+00 0.00000000000000D+00
|
|
3 1 2 1 1 10 0.00000000000000D+00 0.93174018583886D-07
|
|
1 2 2 1 1 10 0.00000000000000D+00 0.30710432403980D+01
|
|
2 2 2 1 1 10 0.00000000000000D+00 0.61420861625229D+01
|
|
3 2 2 1 1 10 0.00000000000000D+00 0.30710441704613D+01
|
|
1 4 2 1 1 10 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 2 1 1 10 0.00000000000000D+00 0.26327191089290D+02
|
|
3 4 2 1 1 10 0.00000000000000D+00 0.00000000000000D+00
|
|
1 5 2 1 1 10 -0.17842636788066D+01 -0.00000000000000D+00
|
|
2 5 2 1 1 10 0.77036943430570D-07 -0.00000000000000D+00
|
|
3 5 2 1 1 10 0.17842634709219D+01 -0.00000000000000D+00
|
|
1 6 2 1 1 10 0.17396443067548D+01 -0.00000000000000D+00
|
|
2 6 2 1 1 10 0.46061298959642D-07 -0.00000000000000D+00
|
|
3 6 2 1 1 10 0.17396444734408D+01 -0.00000000000000D+00
|
|
1 1 3 1 1 10 0.00000000000000D+00 -0.13259988773662D-06
|
|
2 1 3 1 1 10 0.00000000000000D+00 -0.93174018583886D-07
|
|
3 1 3 1 1 10 0.00000000000000D+00 0.00000000000000D+00
|
|
1 2 3 1 1 10 0.00000000000000D+00 0.30710435105354D+01
|
|
2 2 3 1 1 10 0.00000000000000D+00 0.30710428542427D+01
|
|
3 2 3 1 1 10 0.00000000000000D+00 0.61420877488789D+01
|
|
1 4 3 1 1 10 0.00000000000000D+00 0.00000000000000D+00
|
|
2 4 3 1 1 10 0.00000000000000D+00 0.00000000000000D+00
|
|
3 4 3 1 1 10 0.00000000000000D+00 0.26327193717217D+02
|
|
1 5 3 1 1 10 -0.17842637436115D+01 -0.00000000000000D+00
|
|
2 5 3 1 1 10 0.17842636235096D+01 -0.00000000000000D+00
|
|
3 5 3 1 1 10 -0.46728965595926D-08 -0.00000000000000D+00
|
|
1 6 3 1 1 10 0.17396443352313D+01 -0.00000000000000D+00
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