-3.4561 196 1 40 1 -52.65773 -52.61839 -52.61035 -52.59173 -31.48590 -31.40974 -31.38261 -31.22230 -31.10230 -31.05041 -30.99880 -30.97822 -30.88169 -30.85002 -30.80920 -30.74749 -22.38872 -21.66313 -21.52788 -21.47900 -21.10694 -20.81325 -20.77569 -20.74793 -10.80684 -10.31129 -10.14217 -10.05258 -9.95418 -9.79580 -8.93664 -8.90326 -8.39606 -8.29401 -8.20815 -7.69086 -7.60359 -7.48728 .... 2 -52.66887 -52.60975 -52.60674 -52.59284 -31.51384 -31.50220 -31.45885 -31.18657 -31.02913 -30.99967 -30.99402 -30.96087 -30.86182 -30.84823 -30.79439 -30.72731 -22.64175 -21.65435 -21.63041 -21.51864 .... 3 -52.67693 -52.60817 -52.59919 -52.59389 -31.58918 -31.51596 -31.50736 -31.14978 -31.05660 -31.00531 .... |
-3.4561 eV is a Fermi energy of the system, which has 196 bands, 1 spin component (so it is unpolarized) and 40 k-points each of them is also highlighted. After Fermi energy please add the following numbers:
eta - I'd call it precision, put it less than 1.
Ne - number of eigenvalues, I advise to put it large.
Emin and Emax - interval of energies for which DOS will be calculated (eV).
Put this values exactly on the first line after the Fermi energy. I did it in this way:
-3.4561 0.05 1000 -10 10 |
Close the file and run eig2dos utility:
eig2dos < SystemLabel.EIG | tee dos.dat
Eig2dos utility is located in Utils directory of SIESTA. You can compile it using f95 compiler or another one:
f95 eig2dos.f
You may plot the results using gnuplot or grace program:
xmgrace dos.dat
can you help me for calculating elastic constant using siesta code
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