On Tuesday, April 12, 2016 10:58:32 AM Henry J Seeley wrote: > Thank you very much Paolo! > > While I have your attention, could you answer another quick question for > me? > I'm able to obtain the wavefunctions of my system in k-space with > 'pw_export' instead of 'pw2casino', but I would like to transform this > into real space. Is there a utility in Quantum Espresso that can do this > for me? I found 'wfck2r.x', but this gave me a binary file. Perhaps > there is an option to convert this to a text file?
There is no such option, but you can trivially change the line if(ionode) call davcio (dist_evc_r, lrwfcr, iuwfcr, (ik-1)*nbnd+ibnd, +1) to do formatted output. The dimension of the real-space wavefunction (a comple quantity, of course) is stated just a few lines above: ALLOCATE ( dist_evc_r(dffts%nr1x*dffts%nr2x*dffts%nr3x,nspin_mag) ) and the ouptut line is repeated for every k-point and band (counters ik and ibnd), so you can just change it to whatever formatted output you want taking care of the filenames if you wish. However, keep in mind, that real space wavefunction in text format will take up a lot of disk space! -- Dr. Lorenzo Paulatto IdR @ IMPMC -- CNRS & Université Paris 6 +33 (0)1 44 275 084 / skype: paulatz http://www.impmc.upmc.fr/~paulatto/ 23-24/4é16 Boîte courrier 115 4 place Jussieu 75252 Paris Cédex 05 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
