[Pw_forum] el-ph error in package3.2.3

xu yuehua njuxuyuehua at gmail.com
Mon Mar 24 04:22:21 CET 2008


my el-ph input file
elph
 &inputph
  tr2_ph=1.0d-12,
  prefix='cnt-6-0',
  fildvscf="cnt-6-0dv",
  amass(1)=12.011,
  outdir='/home/xyh/home2/pwscf/tmp/',
  fildyn='cnt-6-0.dynG',
  elph=.true.,
  trans=.true.,
  ldisp=.true.
  nq1=1,nq2=1,nq3=12

in fact ,my material is Q1D ,so my q is along z direct .
and my out file "

-- 

Program PHONON    v.3.2    starts ...
     Today is 24Mar2008 at 11:55:29

     Parallel version (MPI)

     Number of processors in use:       1

     Ultrasoft (Vanderbilt) Pseudopotentials

     Planes per process (thick) : nr3 = 30 npp =  30 ncplane =10000

 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1     30   7685 142191   30   7685 142191 2217  21975
  0     30   7685 142191   30   7685 142191 2217  21975


     nbndx  =    58  nbnd   =    58  natomwfc =    96  npwx   =   17826
     nelec  =  96.00  nkb   =   192  ngl    =    7459

     negative rho (up, down):  0.900E-02 0.000E+00

     starting from an old run
     Doing now the calculation for q point nr   1


     Calculation of the dynamical matrices for ( 1, 1,12,) uniform grid of
q-points
     (   7q-points):
       N       xq(1)       xq(2)       xq(3)
       1     0.00000     0.00000     0.00000
       2     0.00000     0.00000     0.29606
       3     0.00000     0.00000     0.59213
       4     0.00000     0.00000     0.88819
       5     0.00000     0.00000     1.18426
       6     0.00000     0.00000     1.48032
       7     0.00000     0.00000    -1.77639

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from tipo_sym : error #         1
     symmetry not recognized
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
[0] MPI Abort by user Aborting program !
[0] Aborting program!
p0_3731:  p4_error: : 0

Xu Yuehua
physics Department of Nanjing university
China
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