[Pw_forum] problems in phonons calculations

[hania djani-ait aissa]

Dear all,
I am trying to calculate phonon at Gamma for insulator material with 38 atoms /cell. I have got this error message:
Program PHONON    v.3.2.3  starts ...     Today is  7Oct2008 at 19: 3:42      Ultrasoft (Vanderbilt) Pseudopotentials %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     from phq_readin : error #         1     reading inputph namelist %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%     stopping ...
I tried to figure out by checking several times, but it seems i am missing something...
thanks a lot for any help.
 Hania Djani-Ait Aissa
Centre for Development of Advanced Technologies,
Algiers, Algeria
 
here my input file:
# self-consistent calculationcat > bto.scf.in << EOF &control    calculation  = 'scf'    restart_mode = 'from_scratch'    pseudo_dir   = '$PSEUDO_DIR/'    outdir       = '$TMP_DIR/' / &system    ibrav=7    celldm(1)=7.294,    celldm(3)=8.557,    nat=19    ntyp=3    nbnd=84    ecutwfc=25.0    ecutrho=180.0,     / &electrons    conv_thr = 1e-6,    mixing_beta=0.2, /ATOMIC_SPECIES  
  Bi    208.98    083-Bi-ca-d-vgrp_ji.uspp.UPF  Ti    47.867    Ti.pz-sp-van.UPF  O     15.9994   O.pz-van_ak.UPF ATOMIC_POSITIONS Bi 0.00000000 0.00000000 0.561 Bi 0.00000000 0.00000000 7.994 Bi 0.00000000 0.00000000 1.812 Bi 0.00000000 0.00000000 6.744 Ti 0.00000000 0.00000000 3.208 Ti 0.00000000 0.00000000 5.347 Ti 0.00000000 0.00000000 4.2785 O  0.50000000 0.00000000 0.0000 O  0.00000000 0.50000000 0.0000 O  0.50000000 0.00000000 2.138 O  0.50000000 0.00000000 6.417 O  0.00000000 0.00000000 3.774 O  0.00000000 0.00000000 4.782 O  0.00000000 0.00000000 2.745 O  0.00000000 0.00000000 5.811 O  0.50000000 0.00000000 0.968 O  0.50000000 0.00000000 7.587 O  0.00000000 0.50000000 0.968 O  0.00000000 0.50000000 7.587 K_POINTS {automatic}  5 5 5 1 1 1EOF$ECHO "  running self-consistent calculation in BTO...\c"$PW_COMMAND < bto.scf.in > bto.scf.out$ECHO " done"# phonon calculation at Gammacat > bto.phG.in << EOF&inputphtr2_ph=1.0d-14,prefix='bto',epsil=.true.,amass(1)=208.98,amass(2)=47.86,amass(3)=15.99,outdir='$TMP_DIR/',fildyn='bto.dynG',/0.0 0.0 0.0EOF$ECHO "  running the phonon calculation at Gamma...\c"$PH_COMMAND < bto.phG.in > bto.phG.out$ECHO " done"
  
 
_________________________________________________________________
Appelez vos amis de PC à PC -- C'EST GRATUIT
http://get.live.com/messenger/overview
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20081008/22bbd81f/attachment.html>