gw calculation problem

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jiangx3
Posts: 32
Joined: Fri Apr 30, 2010 9:33 pm

gw calculation problem

Post by jiangx3 » Fri Jun 11, 2010 9:06 pm

Dear All,
I want to do the gw calculation of graphene nanorribons but I have the following error:

testkss: reading occupation numbers ...
At line 339 of file m_io_kss.F90
Fortran runtime error: Invalid argument
MPI process terminated unexpectedly

Also, the build information is

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
Version : 6.0.4
Build target : x86_64_linux_gnu4.1
Build date : 20100611

=== Compiler Suite ===
C compiler : gnu4.1
CFLAGS : -g -O2 -march=opteron
C++ compiler : gnu4.1
CXXFLAGS : -g -O2 -march=opteron
Fortran compiler : gnu4.1
FCFLAGS : -g
FC_LDFLAGS : -static-libgfortran

=== Optimizations ===
Debug level : yes
Optimization level : standard
Architecture : amd_opteron

=== MPI ===
Parallel build : yes
Parallel I/O : yes

=== Linear algebra ===
Library type : abinit
Use ScaLAPACK : no

=== Plug-ins ===
BigDFT : no
ETSF I/O : no
LibXC : no
FoX : no
NetCDF : no
Wannier90 : no

=== Experimental features ===
Bindings : no
Error handlers : no
Exports : no
GW double-precision : no
Macroave build : yes

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

Thanks in advance!


Best,
Xueping Jiang

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