mirror of https://github.com/abinit/abinit.git
96 lines
1.4 KiB
Plaintext
96 lines
1.4 KiB
Plaintext
# Rhombohedral Bi treated as a metal ; 2 special points
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# Comparison of forces without and with spin-orbit
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# The value of u is not the equilibrium one.
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prtvol 10
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ndtset 9
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#Datasets 1-3 : GS
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xred1 0.2309d0 2*0.231d0
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3*-0.231d0
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xred2 3*0.231d0
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3*-0.231d0
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getwfk2 -1
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xred3 0.2311d0 2*0.231d0
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3*-0.231d0
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getwfk3 -1
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#Dataset 4 : RF
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nqpt4 1
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qpt4 3*0.0d0
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rfphon4 1
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getwfk4 2
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toldfe4 1.0d-7
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tolvrs4 0.0d0
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xred4 3*0.231d0
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3*-0.231d0
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kptopt4 2
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#Dataset 5 : SO + RF
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nqpt5 1
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qpt5 3*0.0d0
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rfphon5 1
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getwfk5 2
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toldfe5 1.0d-7
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tolvrs5 0.0d0
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xred5 3*0.231d0
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3*-0.231d0
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kptopt5 2
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nspinor5 2
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nband5 18
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so_psp5 1
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#Datasets 6-8 : GS with spin-orbit
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xred6 0.2309d0 2*0.231d0
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3*-0.231d0
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nspinor6 2
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nband6 18
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xred7 3*0.231d0
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3*-0.231d0
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getwfk7 -1
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nspinor7 2
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nband7 18
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xred8 0.2311d0 2*0.231d0
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3*-0.231d0
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getwfk8 -1
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nspinor8 2
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nband8 18
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#Datasets 9 : RF with spin-orbit
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nqpt9 1
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qpt9 3*0.0d0
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rfphon9 1
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getwfk9 7
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toldfe9 1.0d-7
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tolvrs9 0.0d0
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xred9 3*0.231d0
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3*-0.231d0
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kptopt9 2
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nspinor9 2
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nband9 18
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#Common data
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acell 3*9.0d0
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angdeg 3*57.25d0
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ecut 2.0d0
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kptopt 1
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natom 2
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nband 9
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ngkpt 2 2 2
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nstep 20
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ntypat 1
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occopt 4
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rfatpol 1 2
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rfdir 1 1 1
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tsmear 0.02d0
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tolvrs 1.0d-16
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typat 1 1
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znucl 83.d0
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