[Pw_forum] error in total energy calculation

[Dhaval Satikunvar]

Dear all,

I am new to quantum espresso. I have done a few calculations on total
energy of cubic structures and I am getting results. While calculating
energy of rhombohedral structure, I am getting zig zag in total energy -
lattice parameter data instead of a sharp minimum. I am keeping a=b=c and
alpha=beta=gamma= 89'30" sat this stage. Please help me to rectify this
error. Output file is pasted below. First column is lattice parameter and
second is corresponding energy.

6.1 -120.559917
6.2 -120.603774
6.3 -120.623712
6.4 -120.659428
6.5 -120.679109
6.6 -120.676959
6.7 -120.689501
6.8 -120.729527
6.9 -120.749782
7.0 -120.784868
7.1 -120.770751



*7.2 -120.7465997.3 -120.8205017.4 -120.7765957.5 -120.775767*

Thanks in anticipation

-- 
Dhaval Satikunvar

Department of Physics,
Sardar Patel University, VVN
PIN: 388120
Phone: 09426279465
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