Hi All,
Could anyone help me to get energy minimal value for more than 2
decimal places, i need atleast 5 decimal places. For example
C O N J U G A T E G R A D I E N T S
STEPS = 2500
STEP n E(n) E(n-1)
--------------------------------
1 22.678 22.696
10 22.637 22.643
20 22.586 22.591 ------ i need more than 3 decimal places,
Something like 22.591823
Could anyone help me with this
Have a nice weekend
Vinay
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