You are using k=0 and q=0 so the phonon code uses the gamma_gamma tricks. The problem is that the option nrapp with gamma_gamma tricks is not supported. In the present version of ph.x there is no input variable to disable the gamma gamma tricks when k=0 and q=0. I have added one variable in the cvs version. At the moment if you really need to use the nrapp option you can disable the gamma gamma tricks adding the instruction lgamma_gamma=.FALSE. after the lines:
IF (nkstot==1.OR.(nkstot==2.AND.nspin==2)) THEN lgamma_gamma=(lgamma.AND.(ABS(xk(1,1))<1.D-12) & .AND.(ABS(xk(2,1))<1.D-12) & .AND.(ABS(xk(3,1))<1.D-12) ) ENDIF in PH/phq_readin.f90 and recompile. However the option nrapp does not produce any frequency. You have to write a small code to collect the pieces of the dynamical matrix that you need and to diagonalize it. Hope this helps, Andrea On Thu, 2009-04-02 at 18:55 +0200, Cristian Degli Esposti Boschi wrote: > Here follows the input file for the preliminary scf calculation > done using pw.x: > > Thanks, Cristian > > --- > > &CONTROL > calculation = "scf", > prefix = "CoM", > pseudo_dir = "/scratch/userinfm/cne0fm4a/pseudo/", > outdir = "/scratch/userinfm/cne0fm4a/CoM/results/", > verbosity = "high", > / > &SYSTEM > ibrav = 0, > celldm(1) = 1.8897261D0, > nat = 48, > ntyp = 5, > ecutwfc = 100.D0, > ecutrho = 400.D0, > nbnd = 100, > / > &ELECTRONS > electron_maxstep = 500, > conv_thr = 1.D-6, > mixing_beta = 0.7D0, > diagonalization = "david", > / > CELL_PARAMETERS cubic > 20.0 0.0 0.0 > 0.0 20.0 0.0 > 0.0 0.0 15.0 > ATOMIC_SPECIES > H 1.00794 H.pbe-van_ak.UPF > C 12.011 C.pbe-van_ak.UPF > N 14.007 N.pbe-van_ak.UPF > O 15.999 O.pbe-van_ak.UPF > Fe 55.845 Fe.pbe-sp-van_ak.UPF > ATOMIC_POSITIONS {angstrom} > Fe 0.000000000 0.000000000 0.000000000 0 0 0 > N -2.015936221 0.000000000 0.038768204 > N -0.000013925 -2.014702715 0.046905328 > N 2.017269908 0.000000000 0.040458155 > N -0.000013925 2.014652715 0.046905328 > C -2.847040814 1.101001374 0.021528526 > C -2.847040814 -1.101001374 0.021528526 > C -1.099901325 -2.845127136 0.035557609 > C 1.099672879 -2.845475866 0.033358015 > C 2.848427407 -1.101716959 0.018059959 > C 2.848427407 1.101716959 0.018059959 > C 1.099672879 2.845475866 0.033358015 > C -1.099901325 2.845127136 0.035557609 > C -2.424089030 2.424582315 0.023330214 > C -2.424089030 -2.424582315 0.023330214 > C 2.424273228 -2.425359652 0.019740116 > C 2.424273228 2.425359652 0.019740116 > C -4.226164834 0.682755749 0.013419289 > C -4.226164834 -0.682755749 0.013419289 > C -0.682749799 -4.225087959 0.031048576 > C 0.682057949 -4.225434105 0.029188709 > C 4.226987371 -0.683186680 0.002120738 > C 4.226987371 0.683186680 0.002120738 > C 0.682057949 4.225434105 0.029188709 > C -0.682749799 4.225087959 0.031048576 > H -3.194929270 3.196716641 0.005583502 > H -3.194929270 -3.196716641 0.005583502 > H 3.194370362 -3.198147171 -0.001036024 > H 3.194370362 3.198147171 -0.001036024 > H -5.076004919 1.361487055 0.008732438 > H -5.076004919 -1.361487055 0.008732438 > H -1.361920855 -5.074396365 0.029488844 > H 1.360598646 -5.075191580 0.024602540 > H 5.077216872 -1.361288276 -0.011051138 > H 5.077216872 1.361288276 -0.011051138 > H 1.360598646 5.075191580 0.024602540 > H -1.361920855 5.074396365 0.029488844 > N -0.005537284 0.000000000 2.101372675 > C 1.071489062 0.000000000 2.880387333 > C -1.100816954 0.000000000 2.946533090 > N 0.704089722 0.000000000 4.188705635 > C -0.674259140 0.000000000 4.251114030 > C -0.006438108 0.000000000 -1.731247148 > O -0.017672814 0.000000000 -2.897017310 > H -2.113804696 0.000000000 2.562350854 > H 2.100245178 0.000000000 2.539608359 > H 1.339496592 0.000000000 4.980002249 > H -1.211591117 0.000000000 5.192219697 > K_POINTS > 1 > 0.0 0.0 0.0 1.0 > > -- 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