I rechecked the nrapp option in the cvs version of ph.x, but I cannot find any problem. Could you please send the input of pw.x, just to see if I can reproduce your problem.
Andrea On Tue, 2009-03-31 at 14:57 +0200, Cristian Degli Esposti Boschi wrote: > 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. -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Beirut 2/4 Fax. 0039-040-3787528 34014 Trieste (Italy) e-mail: dalcorso at sissa.it
