mirror of https://github.com/abinit/abinit.git
152 lines
8.7 KiB
Plaintext
152 lines
8.7 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 10929
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Note : temporary (transfer) database
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natom 2
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nkpt 28
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nsppol 1
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nsym 24
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ntypat 2
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occopt 1
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nband 5
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acell 0.10639517752433D+02 0.10639517752433D+02 0.10639517752433D+02
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amu 0.26981539000000D+02 0.74921590000000D+02
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dilatmx 0.10500000000000D+01
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ecut 0.50000000000000D+01
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ecutsm 0.50000000000000D+00
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intxc 0
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iscf 5
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ixc 3
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kpt -0.83333333333334D-01 -0.16666666666667D+00 0.00000000000000D+00
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-0.83333333333334D-01 -0.33333333333333D+00 0.00000000000000D+00
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-0.16666666666667D+00 -0.25000000000000D+00 0.00000000000000D+00
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-0.83333333333334D-01 -0.25000000000000D+00 0.83333333333333D-01
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-0.83333333333334D-01 0.50000000000000D+00 0.00000000000000D+00
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-0.16666666666667D+00 -0.41666666666667D+00 0.00000000000000D+00
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-0.83333333333334D-01 -0.41666666666667D+00 0.83333333333333D-01
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-0.25000000000000D+00 -0.33333333333333D+00 0.00000000000000D+00
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-0.16666666666667D+00 -0.33333333333333D+00 0.83333333333333D-01
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-0.83333333333334D-01 -0.33333333333333D+00 0.16666666666667D+00
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-0.83333333333334D-01 0.33333333333333D+00 0.00000000000000D+00
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-0.16666666666667D+00 0.41666666666667D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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-0.16666666666667D+00 0.50000000000000D+00 0.83333333333333D-01
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-0.33333333333333D+00 -0.41666666666667D+00 0.00000000000000D+00
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-0.25000000000000D+00 -0.41666666666667D+00 0.83333333333333D-01
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-0.16666666666667D+00 -0.41666666666667D+00 0.16666666666667D+00
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-0.83333333333334D-01 -0.41666666666667D+00 0.25000000000000D+00
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-0.83333333333334D-01 0.16666666666667D+00 0.00000000000000D+00
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-0.16666666666667D+00 0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.33333333333333D+00 0.00000000000000D+00
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-0.33333333333333D+00 0.41666666666667D+00 0.00000000000000D+00
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-0.41666666666667D+00 0.50000000000000D+00 0.00000000000000D+00
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-0.33333333333333D+00 0.50000000000000D+00 0.83333333333333D-01
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-0.25000000000000D+00 0.50000000000000D+00 0.16666666666667D+00
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-0.83333333333334D-01 0.00000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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-0.41666666666667D+00 0.00000000000000D+00 0.00000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 16 16 16
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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 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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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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symrel 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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-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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-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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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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-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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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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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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-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 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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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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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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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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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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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 2
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wtk 0.27777777777778D-01 0.27777777777778D-01 0.27777777777778D-01
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0.55555555555555D-01 0.27777777777778D-01 0.27777777777778D-01
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0.55555555555555D-01 0.27777777777778D-01 0.55555555555555D-01
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0.55555555555555D-01 0.27777777777778D-01 0.27777777777778D-01
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0.27777777777778D-01 0.55555555555555D-01 0.27777777777778D-01
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0.55555555555555D-01 0.55555555555555D-01 0.55555555555555D-01
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0.27777777777778D-01 0.27777777777778D-01 0.27777777777778D-01
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0.27777777777778D-01 0.27777777777778D-01 0.55555555555555D-01
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0.55555555555555D-01 0.92592592592593D-02 0.92592592592593D-02
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0.92592592592593D-02
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xred 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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znucl 0.13000000000000D+02 0.33000000000000D+02
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zion 0.30000000000000D+01 0.50000000000000D+01
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No information on the potentials yet
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**** Database of total energy derivatives ****
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Number of data blocks= 2
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Total energy - # elements : 1
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-0.10136874081983D+02 0.00000000000000D+00
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1st derivatives - # elements : 12
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1 1 0.00000000000000D+00 0.00000000000000D+00
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2 1 0.00000000000000D+00 0.00000000000000D+00
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3 1 0.00000000000000D+00 0.00000000000000D+00
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1 2 0.00000000000000D+00 0.00000000000000D+00
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2 2 0.00000000000000D+00 0.00000000000000D+00
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3 2 0.00000000000000D+00 0.00000000000000D+00
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1 5 -0.12263336964836D-08 0.00000000000000D+00
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2 5 -0.12263336964836D-08 0.00000000000000D+00
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3 5 -0.12263336969173D-08 0.00000000000000D+00
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1 6 0.00000000000000D+00 0.00000000000000D+00
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2 6 0.00000000000000D+00 0.00000000000000D+00
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3 6 0.00000000000000D+00 0.00000000000000D+00
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