I would like to perform a phonon calculation at Gamma making a choice of only a selected number of irreducible representations. After a proper scf calculation I use with ph.x with an input file like the following one:
Phononic spectrum (1) of CoM (at Gamma) &inputph amass(1)=1.00794, amass(2)=12.011, amass(3)=14.007, amass(4)=15.999, amass(5)=55.845, prefix='CoM', outdir='/scratch/userinfm/cne0fm4a/CoM/results/', iverbosity=1, epsil=.false., fildyn='CoM.dm', nrapp=1, / 0.0 0.0 0.0 1 The problem is that the calculation seems to proceed ignoring the nrapp value and the list of numbers I put in the last line and all the irreps are considered. This happens both for nrapp=1 (one value in the list) or nrapp>1 (nrapp values in the list). pw.x and ph.x are run on the CINECA cluster where there appears to be QE ver. 4.1CVS and I would liketo save cpu time by excluding the undesired irreps. Using the same syntax (nrapp and the list of irreps at the end) to modify the scripts of example02 I successfully select only one of the two irreps for Si with QE ver. 3.2 installed on a desktop pc (reporting the message "Not done in this run"). Might it be a version issue? Thanks a lot for your help and time. -- ___________________________________________________ Cristian Degli Esposti Boschi CNR, CNISM, Unita' di Ricerca di Bologna, c/o Dipartimento di Fisica, Universita' di Bologna viale Berti-Pichat, 6/2, 40127, Bologna, Italia tel. ++39 051 2095114 fax ++39 051 2095113 e-mail: cristian.degliesposti -AT- unibo.it web: http://www.df.unibo.it/fismat/theory ___________________________________________________