The ABINIT Users Mailing List ( CLOSED )

["Anglade Pierre-Matthieu" <anglade@gmail.com>]

Hi,

I think I won't be able to reproduce this bug. The version of abinit I
use, thought a standard  4.6.5, is not able to go as far as yours is
going. Sorry.

PMA

On 8/2/06, ilukacevic@fizika.unios.hr <ilukacevic@fizika.unios.hr> wrote:
> In the first place I am apologizing for the too long post.
>
> Regarding kptopt: I followed the Tutorial input file tnlo_2.in. Dataset1 
> should consider k points in the irr. BZ (kptopt=1), and Dataset2 in the full 
> BZ (kptopt=2; although, kptopt=3 considers full BZ, and kptopt=2 only half of 
> the BZ - this is not fully understandable to me).
>
> Regarding parallel comp. flag: I am not sure of this, because of the previous 
> calculation I have made. I am sending a makefile_macros from the cluster as a 
> reference anyway.
>
> Regarding original values: I wouldn't mind at all. First I used ngkpt=4 4 4 
> and ecut=50. After the message (which I posted previously) I had increased 
> ecut to 60. Again I got the same massage. Then I increased ngkpt to 8 8 8 
> (keeping ecut=60) and then the calculation stoped with an error.
> As a reference I am also sending my anaddb output file for the case ngkpt=6 6 
> 6 and ecut=60.
>
> Thank You very much for troubling with this.
>
> I. Lukacevic
>
>
>
> makefile_macros file:
>
> # For the sequential version
> # Machine type
> MACHINE=P6
> # Fortran optimized compilation
> FC=/opt/mpich/intel/bin/mpif90
> FFLAGS = -O3 -w -tpp7 -axW -static-libcxa
> FFLAGS_Src_5common = -O2 -mp -xW -tpp7 -static-libcxa
> FFLAGS_Src_2psp = -O0 -xW -tpp7 -static-libcxa
> FFLAGS_Src_2nonlocal = -O0 -xW -tpp7 -static-libcxa
> #FFLAGS_Src_6response = -O0 -xW -tpp7 -static-libcxa # not effective for 
> Test_v4
> FFLAGS_LIBS= -O3 -w -static-libcxa
> LIBS=$(LAPACK) $(BLAS) -L/opt/intel/fc/9.0/lib -L/opt/mpich/intel/lib -lsvml 
> -lcxa -static-libcxa /opt/intel/cmkl/8.0/lib/32/libguide.a 
> /opt/intel/cmkl/8.0/lib/32/libmkl_def.so 
> /opt/intel/cmkl/8.0/lib/32/libmkl_p4.so 
> /opt/intel/cmkl/8.0/lib/32/libmkl_lapack.a -lunwind -lguide
>
> # C preprocessor, used to preprocess the fortran source.
> CPP=/lib/cpp
> CPP_FLAGS=-P -traditional -D__IFC
> # The cpp directive CHGSTDIO changes the standard I/O definition
> # Uncomment the next line for this to happen.
> #CPP_FLAGS=-P -DCHGSTDIO
>
> # C optimized compilation.
> CC=/opt/mpich/intel/bin/mpicc
> CFLAGS=-O
>
> # Location of perl. Used to generate the script fldiff, in ~ABINIT/Utilities.
> PERL=/usr/bin/perl
>
> # List of machine-dependent routines
> MACHINE_DEP_C_SEQ_SUBS_LIST=etime.o