mirror of https://github.com/abinit/abinit.git
377 lines
22 KiB
Plaintext
377 lines
22 KiB
Plaintext
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**** DERIVATIVE DATABASE ****
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+DDB, Version number 20230401
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Ti DDB file for elphon calculation
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usepaw 0
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natom 2
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nkpt 64
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nsppol 1
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nsym 24
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ntypat 1
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occopt 7
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nband 10
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acell 0.55762038729190D+01 0.55762038729190D+01 0.88543117956357D+01
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amu 0.47880000000000D+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 1
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kpt 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.25000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 0.00000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 0.25000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 0.50000000000000D+00 -0.25000000000000D+00
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0.00000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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0.50000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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-0.25000000000000D+00 -0.25000000000000D+00 -0.25000000000000D+00
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kptnrm 0.10000000000000D+01
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ngfft 10 10 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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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.00000000000000D+00
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rprim 0.10000000000000D+01 0.00000000000000D+00 0.00000000000000D+00
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-0.50000000000000D+00 0.86602540378444D+00 0.00000000000000D+00
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0.61232339957368D-16 0.10605752387249D-15 0.10000000000000D+01
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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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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 0 1 0 0 0 0 1
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0 -1 0 -1 0 0 0 0 -1
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1 1 0 -1 0 0 0 0 1
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-1 -1 0 1 0 0 0 0 -1
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-1 0 0 1 1 0 0 0 1
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1 0 0 -1 -1 0 0 0 -1
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0 1 0 -1 -1 0 0 0 1
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0 -1 0 1 1 0 0 0 -1
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-1 -1 0 0 1 0 0 0 1
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1 1 0 0 -1 0 0 0 -1
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-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 0 -1 0 0 0 0 1
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0 1 0 1 0 0 0 0 -1
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-1 -1 0 1 0 0 0 0 1
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1 1 0 -1 0 0 0 0 -1
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1 0 0 -1 -1 0 0 0 1
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-1 0 0 1 1 0 0 0 -1
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0 -1 0 1 1 0 0 0 1
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0 1 0 -1 -1 0 0 0 -1
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1 1 0 0 -1 0 0 0 1
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-1 -1 0 0 1 0 0 0 -1
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tnons 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+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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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+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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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+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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0.33333333333333D+00 -0.33333333333333D+00 0.50000000000000D+00
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tolwfr 0.10000000000000D+01
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tphysel 0.00000000000000D+00
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tsmear 0.10000000000000D-02
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typat 1 1
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wtk 0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01 0.15625000000000D-01 0.15625000000000D-01
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0.15625000000000D-01
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xred 0.00000000000000D+00 0.00000000000000D+00 0.00000000000000D+00
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0.33333333333333D+00 0.66666666666667D+00 0.50000000000000D+00
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znucl 0.22000000000000D+02
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zion 0.40000000000000D+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 = 2 lmnmax= 2
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Atom type= 1 pspso= 0 nekb= 2
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iln lpsang iproj ekb(:)
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1 1 1 9.1553737E-01 0.0000000E+00
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2 2 1 0.0000000E+00 -8.0156917E+00
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**** Database of total energy derivatives ****
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Number of data blocks= 4
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2nd derivatives (non-stat.) - # elements : 64
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qpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.14951633650808D+01 0.00000000000000D+00
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2 1 1 1 -0.74758168254042D+00 0.00000000000000D+00
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3 1 1 1 0.22375724230173D-15 0.00000000000000D+00
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1 2 1 1 -0.14951620004308D+01 0.26484280214200D-15
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2 2 1 1 0.74758100021540D+00 0.12894917625495D-15
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3 2 1 1 -0.22375724230173D-15 -0.62542160769292D-16
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2 4 1 1 0.00000000000000D+00 0.00000000000000D+00
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3 4 1 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 1 -0.74758168254042D+00 0.00000000000000D+00
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2 1 2 1 0.14951633650808D+01 0.00000000000000D+00
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3 1 2 1 -0.66183591930548D-15 0.00000000000000D+00
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1 2 2 1 0.74758100021540D+00 0.12894917625495D-15
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2 2 2 1 -0.14951620004308D+01 -0.52214895299246D-17
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3 2 2 1 0.66183591930548D-15 -0.14754023161573D-16
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1 4 2 1 0.00000000000000D+00 0.00000000000000D+00
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3 4 2 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 3 1 0.22375724230173D-15 0.00000000000000D+00
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2 1 3 1 -0.66183591930548D-15 0.00000000000000D+00
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3 1 3 1 0.26413423327363D+02 0.00000000000000D+00
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1 2 3 1 -0.22375724230173D-15 -0.62542160769292D-16
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2 2 3 1 0.66183591930548D-15 -0.14754023161573D-16
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3 2 3 1 -0.26413421621125D+02 0.32820864053304D-16
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1 4 3 1 0.00000000000000D+00 0.00000000000000D+00
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2 4 3 1 0.00000000000000D+00 0.00000000000000D+00
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1 1 1 2 -0.14951620004308D+01 -0.26484280214200D-15
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2 1 1 2 0.74758100021540D+00 -0.12894917625495D-15
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3 1 1 2 -0.22375724230173D-15 0.62542160769292D-16
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1 2 1 2 0.14951633650808D+01 0.00000000000000D+00
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2 2 1 2 -0.74758168254042D+00 0.00000000000000D+00
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3 2 1 2 0.22375724230173D-15 0.00000000000000D+00
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2 4 1 2 0.00000000000000D+00 0.00000000000000D+00
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3 4 1 2 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 2 0.74758100021540D+00 -0.12894917625495D-15
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2 1 2 2 -0.14951620004308D+01 0.52214895299246D-17
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3 1 2 2 0.66183591930548D-15 0.14754023161573D-16
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1 2 2 2 -0.74758168254042D+00 0.00000000000000D+00
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2 2 2 2 0.14951633650808D+01 0.00000000000000D+00
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3 2 2 2 -0.66183591930548D-15 0.00000000000000D+00
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1 4 2 2 0.00000000000000D+00 0.00000000000000D+00
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3 4 2 2 0.00000000000000D+00 0.00000000000000D+00
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1 1 3 2 -0.22375724230173D-15 0.62542160769292D-16
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2 1 3 2 0.66183591930548D-15 0.14754023161573D-16
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3 1 3 2 -0.26413421621125D+02 -0.32820864053304D-16
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1 2 3 2 0.22375724230173D-15 0.00000000000000D+00
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2 2 3 2 -0.66183591930548D-15 0.00000000000000D+00
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3 2 3 2 0.26413423327363D+02 0.00000000000000D+00
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1 4 3 2 0.00000000000000D+00 0.00000000000000D+00
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2 4 3 2 0.00000000000000D+00 0.00000000000000D+00
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2 1 1 4 0.00000000000000D+00 0.00000000000000D+00
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3 1 1 4 0.00000000000000D+00 0.00000000000000D+00
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2 2 1 4 0.00000000000000D+00 0.00000000000000D+00
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3 2 1 4 0.00000000000000D+00 0.00000000000000D+00
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3 4 1 4 0.00000000000000D+00 0.00000000000000D+00
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1 1 2 4 0.00000000000000D+00 0.00000000000000D+00
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3 1 2 4 0.00000000000000D+00 0.00000000000000D+00
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1 2 2 4 0.00000000000000D+00 0.00000000000000D+00
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3 2 2 4 0.00000000000000D+00 0.00000000000000D+00
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3 4 2 4 0.00000000000000D+00 0.00000000000000D+00
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1 1 3 4 0.00000000000000D+00 0.00000000000000D+00
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2 1 3 4 0.00000000000000D+00 0.00000000000000D+00
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1 2 3 4 0.00000000000000D+00 0.00000000000000D+00
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2 2 3 4 0.00000000000000D+00 0.00000000000000D+00
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1 4 3 4 0.00000000000000D+00 0.00000000000000D+00
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2 4 3 4 0.00000000000000D+00 0.00000000000000D+00
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2nd derivatives (non-stat.) - # elements : 36
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qpt 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0
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1 1 1 1 0.11609640110194D+02 -0.36647309242825D-07
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2 1 1 1 -0.25432836314504D+01 0.00000000000000D+00
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3 1 1 1 0.85745938351203D-14 0.00000000000000D+00
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1 2 1 1 0.35151177130238D+00 0.21291389232687D-07
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2 2 1 1 0.11980858803697D+01 -0.96721298530289D-10
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3 2 1 1 -0.22226442270227D-14 -0.29558170939125D-15
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1 1 2 1 -0.25432836314504D+01 0.00000000000000D+00
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2 1 2 1 0.50865672629011D+01 0.00000000000000D+00
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3 1 2 1 -0.12639084153403D-14 0.00000000000000D+00
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1 2 2 1 0.11980858803697D+01 -0.96721298530289D-10
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2 2 2 1 -0.23961717607395D+01 0.19344258782779D-09
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3 2 2 1 -0.49052973519444D-14 -0.28034944275938D-16
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1 1 3 1 0.85745938351203D-14 0.00000000000000D+00
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2 1 3 1 -0.12639084153403D-14 0.00000000000000D+00
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3 1 3 1 0.20849975159138D+02 0.00000000000000D+00
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1 2 3 1 -0.22226442270227D-14 -0.29558173586103D-15
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2 2 3 1 -0.49052973519444D-14 -0.28034944275837D-16
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3 2 3 1 -0.87450845671475D+01 -0.92014484474676D-09
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1 1 1 2 0.35151177130238D+00 0.21291388739249D-07
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2 1 1 2 0.11980858803697D+01 -0.96721334692639D-10
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3 1 1 2 -0.22226442270227D-14 0.29558170939125D-15
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1 2 1 2 0.11609640110194D+02 -0.36647309242825D-07
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2 2 1 2 -0.25432836314504D+01 0.00000000000000D+00
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3 2 1 2 0.85745938350169D-14 0.00000000000000D+00
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1 1 2 2 0.11980858803697D+01 -0.96721334692639D-10
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2 1 2 2 -0.23961717607395D+01 0.19344267861891D-09
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3 1 2 2 -0.49052973519444D-14 0.28034944275938D-16
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1 2 2 2 -0.25432836314504D+01 0.00000000000000D+00
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2 2 2 2 0.50865672629011D+01 0.00000000000000D+00
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3 2 2 2 -0.12639084153386D-14 0.00000000000000D+00
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1 1 3 2 -0.22226442270227D-14 0.29558168292147D-15
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|
2 1 3 2 -0.49052973519444D-14 0.28034944276039D-16
|
|
3 1 3 2 -0.87450845671475D+01 -0.92014451508730D-09
|
|
1 2 3 2 0.85745938350169D-14 0.00000000000000D+00
|
|
2 2 3 2 -0.12639084153386D-14 0.00000000000000D+00
|
|
3 2 3 2 0.20849975159138D+02 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.0
|
|
1 1 1 1 0.13813295689833D+01 0.18258960090774D-08
|
|
2 1 1 1 -0.69066478449158D+00 -0.91294800453871D-09
|
|
3 1 1 1 0.25570225372299D-14 0.00000000000000D+00
|
|
1 2 1 1 0.11401895559710D-14 -0.17143389162152D-15
|
|
2 2 1 1 0.42420423943416D-15 0.12606202342955D-15
|
|
3 2 1 1 -0.46785271258529D-14 -0.14987841069906D-17
|
|
1 1 2 1 -0.69066478449158D+00 -0.91294800453871D-09
|
|
2 1 2 1 0.13813295689832D+01 0.18258960090774D-08
|
|
3 1 2 1 -0.40819589025973D-15 0.00000000000000D+00
|
|
1 2 2 1 0.42420423946863D-15 0.12606202342955D-15
|
|
2 2 2 1 -0.14305114164011D-14 -0.35034392503363D-15
|
|
3 2 2 1 0.17859367411132D-14 -0.84719943614248D-16
|
|
1 1 3 1 0.25570225350240D-14 0.00000000000000D+00
|
|
2 1 3 1 -0.40819587923065D-15 0.00000000000000D+00
|
|
3 1 3 1 0.22113542143030D+02 0.00000000000000D+00
|
|
1 2 3 1 -0.46785271286102D-14 -0.14987841069906D-17
|
|
2 2 3 1 0.17859367317385D-14 -0.84720014200327D-16
|
|
3 2 3 1 0.22782359382165D-14 0.10858286574955D-14
|
|
1 1 1 2 0.11401895559537D-14 0.17143390926804D-15
|
|
2 1 1 2 0.42420423943416D-15 -0.12606202342955D-15
|
|
3 1 1 2 -0.46785271277830D-14 0.14987135209116D-17
|
|
1 2 1 2 0.13813295689833D+01 0.18258960090774D-08
|
|
2 2 1 2 -0.69066478449157D+00 -0.91294800453871D-09
|
|
3 2 1 2 0.25570225419689D-14 0.00000000000000D+00
|
|
1 1 2 2 0.42420423950310D-15 -0.12606202342955D-15
|
|
2 1 2 2 -0.14305114161943D-14 0.35034392503363D-15
|
|
3 1 2 2 0.17859367281540D-14 0.84720084786406D-16
|
|
1 2 2 2 -0.69066478449158D+00 -0.91294800453871D-09
|
|
2 2 2 2 0.13813295689832D+01 0.18258960090774D-08
|
|
3 2 2 2 -0.40819588896559D-15 0.00000000000000D+00
|
|
1 1 3 2 -0.46785271286102D-14 0.14987841069906D-17
|
|
2 1 3 2 0.17859367317385D-14 0.84720014200327D-16
|
|
3 1 3 2 0.22782359558630D-14 -0.10858286574955D-14
|
|
1 2 3 2 0.25570225375573D-14 0.00000000000000D+00
|
|
2 2 3 2 -0.40819588455396D-15 0.00000000000000D+00
|
|
3 2 3 2 0.22113542143030D+02 0.00000000000000D+00
|
|
|
|
2nd derivatives (non-stat.) - # elements : 36
|
|
qpt 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.0
|
|
1 1 1 1 0.10539704792566D+02 0.19355163131002D-06
|
|
2 1 1 1 -0.17544519273078D+01 0.00000000000000D+00
|
|
3 1 1 1 -0.30846633481444D-15 0.00000000000000D+00
|
|
1 2 1 1 0.64834267558172D-15 0.71232999627371D-15
|
|
2 2 1 1 0.89909379662038D-15 -0.38743416326112D-15
|
|
3 2 1 1 -0.82651553782738D+01 -0.68927138364948D-06
|
|
1 1 2 1 -0.17544519273078D+01 0.00000000000000D+00
|
|
2 1 2 1 0.35089038546156D+01 0.00000000000000D+00
|
|
3 1 2 1 0.23284451456680D-16 0.00000000000000D+00
|
|
1 2 2 1 0.89909379718907D-15 -0.38743416326112D-15
|
|
2 2 2 1 -0.14576044369314D-14 -0.95075113639843D-15
|
|
3 2 2 1 0.74395320219127D-17 0.24735524682430D-17
|
|
1 1 3 1 -0.30846636376576D-15 0.00000000000000D+00
|
|
2 1 3 1 0.23284451456680D-16 0.00000000000000D+00
|
|
3 1 3 1 0.22052956941354D+02 0.00000000000000D+00
|
|
1 2 3 1 -0.82649163416520D+01 -0.24881766419647D-08
|
|
2 2 3 1 0.74395320219127D-17 0.24735524682430D-17
|
|
3 2 3 1 -0.12145353407162D-14 0.18586971867573D-14
|
|
1 1 1 2 0.64834266979145D-15 -0.71233004921327D-15
|
|
2 1 1 2 0.89909379656869D-15 0.38743416326112D-15
|
|
3 1 1 2 -0.82651553782738D+01 -0.68927138406937D-06
|
|
1 2 1 2 0.10539704792566D+02 0.19355163131002D-06
|
|
2 2 1 2 -0.17544519273078D+01 0.00000000000000D+00
|
|
3 2 1 2 -0.30846633145402D-15 0.00000000000000D+00
|
|
1 1 2 2 0.89909379718907D-15 0.38743416326112D-15
|
|
2 1 2 2 -0.14576044369314D-14 0.95075113639843D-15
|
|
3 1 2 2 0.74395320219127D-17 -0.24735524682430D-17
|
|
1 2 2 2 -0.17544519273077D+01 0.00000000000000D+00
|
|
2 2 2 2 0.35089038546156D+01 0.00000000000000D+00
|
|
3 2 2 2 0.23284446183404D-16 0.00000000000000D+00
|
|
1 1 3 2 -0.82649163416520D+01 -0.24881770618608D-08
|
|
2 1 3 2 0.74395320219127D-17 -0.24735524682430D-17
|
|
3 1 3 2 -0.12145353506424D-14 -0.18586971867573D-14
|
|
1 2 3 2 -0.30846633476274D-15 0.00000000000000D+00
|
|
2 2 3 2 0.23284446183404D-16 0.00000000000000D+00
|
|
3 2 3 2 0.22052956941354D+02 0.00000000000000D+00
|