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[edit] Compile

There are a few adjustable parameters in Modules/parameters.f90. The present values will work for most cases. All other variables are dynamically allocated: you do not need to recompile your code for a different system.

At your option, you may compile the complete Quantum-ESPRESSO suite of programs (with make all), or only some specific programs.

make with no arguments yields a list of valid compilation targets. Here is a list:

pw.x calculates electronic structure, structural optimization, molecular dynamics, barriers with NEB.

ph.x calculates phonon frequencies and displacement patterns, dielectric tensors, effective charges (uses data produced by pw.x).

d3.x calculates anharmonic phonon lifetimes (third-order derivatives of the energy), using data produced by pw.x and ph.x (Ultrasoft pseudopotentials not supported).

phcg.x is a version of ph.x that calculates phonons at q = 0 using conjugate-gradient minimization of the density functional expanded to second-order. Only the Γ (q = 0) point is used for Brillouin zone integration. It is faster and takes less memory than ph.x, but does not support Ultrasoft pseudopotentials.

For the setup of the GUI, refer to the PWgui-X.Y.Z /INSTALL file, where X.Y.Z stands for the version number of the GUI (should be the same as the general version number). If you are using the CVS-sources, see the GUI/README file instead.

The codes for data postprocessing in PP/ are:

The utility programs in pwtools/ are:

        awk -f bs.awk < my-pw-file > myfile.bs
        awk -f mv.awk < my-pw-file > myfile.mv

The files so produced are suitable for use with xbs, a very simple X-windows utility to display molecules, available at: http://www.ccl.net/cca/software/X-WINDOW/xbsa/README.shtml

Other utilities:


next up previous
Next: [edit] Run examples Up: User's Guide for Quantum-ESPRESSO Previous: [edit] Configure
Paolo Giannozzi 2008-07-01