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[Stephane BECU <stephane.becu@st.com>]

Ok Pierre-Matthieu,

Note that I use ABINIT Version 4.6.5 on a PC: 2.8 GHz Pentium 4 Processor
with Windows XP (512 Mbit RAM).
Here is my input file:

#Definition of the unit cell and atoms
 acell 3*9.68
 angdeg 3*55.55
 ntypat 2
 znucl 13 8
 natom 10
 nsym 12
 symrel  1  0  0   0  1  0   0  0  1       0  1  0   0  0  1   1  0  0
          0  0  1   1  0  0   0  1  0       0 -1  0  -1  0  0   0  0 -1
          0  0 -1   0 -1  0  -1  0  0      -1  0  0   0  0 -1   0 -1  0
         -1  0  0   0 -1  0   0  0 -1       0 -1  0   0  0 -1  -1  0  0
          0  0 -1  -1  0  0   0 -1  0       0  1  0   1  0  0   0  0  1
          0  0  1   0  1  0   1  0  0       1  0  0   0  0  1   0  1  0
 tnons
             0.000000000000000     0.000000000000000     0.000000000000000
             0.000000000000000     0.000000000000000     0.000000000000000
             0.000000000000000     0.000000000000000     0.000000000000000
             0.500000000000000     0.500000000000000     0.500000000000000
             0.500000000000000     0.500000000000000     0.500000000000000
             0.500000000000000     0.500000000000000     0.500000000000000
             0.000000000000000     0.000000000000000     0.000000000000000
             0.000000000000000     0.000000000000000     0.000000000000000
             0.000000000000000     0.000000000000000     0.000000000000000
             0.500000000000000     0.500000000000000     0.500000000000000
             0.500000000000000     0.500000000000000     0.500000000000000
             0.500000000000000     0.500000000000000     0.500000000000000
 xred  0.352  0.352  0.352
       -0.352 -0.352 -0.352
        0.852  0.852  0.852
       -0.852 -0.852 -0.852

        0.556 -0.056  0.250
        0.250  0.556 -0.056
       -0.056  0.250  0.556

       -0.556  0.056 -0.250
       -0.250 -0.556  0.056
        0.056 -0.250 -0.556
 typat  4*1 6*2

#Definition of the k-point grids
nshiftk 1
shiftk  0.5 0.5 0.5
ngkpt 4 4 4

#Definition of the SCF procedure
nstep 100         # Maximal number of SCF cycles
iscf 5            

#Exchange-correlation functional
ixc 3             # LDA Teter Pade parametrization


#Plane wave basis and k-point grid
#*********************************
   ecut1?        30
   ecut2?        20
   
   ecutsm      0.5
   dilatmx     1.05
ndtset 10     udtset 2 5

#DATASET1 : scf calculation: GS WF in the BZ
#********************************************
   prtden?1    1
   kptopt?1    1
   toldfe?1    1.0d-12

#DATASET2 : non scf calculation: GS WF in the whole BZ
#*****************************************************
   getden?2    1
   kptopt?2    2
     iscf?2   -2
   getwfk?2    1
   tolwfr?2    1.0d-22
    nband?2    24


#DATASET3 : ddk on the MP grid of k-points
#*****************************************
   getwfk?3    2
    rfdir?3    1 1 1
   rfelfd?3    2
   tolwfr?3    1.0d-22
    nband?3    24
   kptopt?3    2

#DATASET4 : ddE on the MP grid of k-points
#*****************************************
   prtden?4    1
   getwfk?4    2
   getddk?4    3
    rfdir?4    1 1 1
   rfphon?4    1
  rfatpol?4    1 10
   tolvrs?4    1.0d-12
   rfelfd?4    3
    nband?4    24
   kptopt?4    2
  prepanl?4    1

#DATASET5 : 3DTE calculation
#***************************
   getden?5    1
  get1den?5    4
   getwfk?5    2
   get1wf?5    4
    nband?5    24
   kptopt?5    2
optdriver?5    5
  rf1elfd?5    1
  rf1phon?5    1
 rf1atpol?5    1 10
   rf1dir?5    1 1 1
  rf2elfd?5    1
   rf2dir?5    1 1 1
  rf3elfd?5    1
   rf3dir?5    1 1 1

nbdbuf 0



-----Original Message-----
From: Anglade Pierre-Matthieu [mailto:anglade@gmail.com] 
Sent: Wednesday, August 16, 2006 9:50 AM
To: forum@abinit.org; Stephane BECU
Subject: [abinit-forum] hdr_io.F90 bug


Hi all,

It's not the first report of a problem withe hdr_io. It looks like there may
have been a regression within abinit. It might be useful that someone
knowing what should exactly be done with hdr_io have a look there. It might
be also useful that you Stephan send an input file so that others can
reproduce your problems. Regards

PMA


On 8/16/06, Stephane BECU <stephane.becu@st.com> wrote:
> Dear all,
>
> I have some difficulties to compute my non-linear optical calculation. 
> I've had many times the same error message which is as following:
>
> At line 148 of file hdr_io_cpp.f90 <Unit1 "nameoffile_1o_DS1_WFK">
> Traceback: not available, compile with -ftrace=frame or -ftrace=full 
> Fortran runtime error: End of file
>
>
> Could someone explains me what it means?
>
> Thanks in advance,
>
> Stéphane Bécu
>
>
>


-- 
Pierre-Matthieu Anglade