[SIESTA-L] error while running ae.sh script
hi... i am trying to run the ae.sh script to see the DATA files..but i get following error siesta-2.0.2/Pseudo/atom/Tutorial/All_electron # sh ../ae.sh si.ae.inp *../ae.sh: line 32: ../../../atm: No such file or directory* == Output data in directory si.ae siesta-2.0.2/Pseudo/atom/Tutorial/All_electron # ls ba.gs.inp fe_spin.ae.inp n_hund.ae.inpsi+3.ae.inp si.ae.inp Example.guide f_hund.ae.inp pb_relat.ae.inp *si.ae* si.series.ae.inp siesta-2.0.2/Pseudo/atom/Tutorial/All_electron # cd si.ae/ siesta-2.0.2/Pseudo/atom/Tutorial/All_electron/si.ae # ls ae.gplot ae.gps charge.gplot charge.gps INP vcharge.gplot vcharge.gps vspin.gplot vspin.gps Please tell me how to sort it out. thank you Sonu kumar
Re: [SIESTA-L] Phonon-DOS
Hei, It might be possible for IR intensities using ase package (https://wiki.fysik.dtu.dk/ase/). Unfortunately the ASE-implementation does not fully support siesta calculation for IR intensities (the calculation of dipole moment is not there for siesta but it should be easy to add). Alternatively maybe siesta3.0 has it??? terveisin Markus 2009/7/5 karim rezouali rezoual...@yahoo.fr: Dear All, Is there any a way to calculate phonon density of states? Karim -- --www=http://www.iki.fi/markus.kaukonen --markus.kauko...@iki.fi --office: N102 Nano building FIN-02015 TKK --home: Viinirinne 3 F 12, 02630 Espoo, FIN --tel: h 045-1242068, w 4518694, 050-5112785 --Rikos ei kannata, eika maatalous --Suomessa. (Paimio 1998) ---
