1
# Hydrogen diatomic molecule --broyden minimization. acell much too small.
2
# Multidataset testing : different ecut, with getxred.
3
# This is to determine the optimal xred, at different ecut : convergence study.
4
# Use getwfk -1 and define a geometric series.
6
ndtset 10 getxcart -1 getwfk -1
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ecut* 1.2 # Here defines the geometric series
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diemac 1.0d0 diemix 0.5d0
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nsym 8 ntime 5 ntypat 1
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rprim 1 0 0 0 1 0 0 0 1
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symrel 1 0 0 0 1 0 0 0 1
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xangst -0.385 0 0 0.385 0 0
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# This line added when defaults were changed (v5.3) to keep the previous, old behaviour