ABINIT Discussion Forums

Hello everybody,
I am studying Sr3Ru2O7.
If I study an undistorted system with 12 atom, I havo no problem.
When I study Sr3Ru2O7 with primitive cell where natom=48, It happen

xred 2.4999959214E-01 2.4999944704E-01 -1.8637646292E-01
7.5000040786E-01 7.4999944704E-01 -1.8637646292E-01
7.4999982848E-01 2.5000058407E-01 -1.9684733213E-01
2.5000017152E-01 7.5000058407E-01 -1.9684733213E-01
7.4999987829E-01 2.5000209721E-01 -9.8001327510E-02
2.5000012171E-01 7.5000209721E-01 -9.8001327510E-02
-3.8082115941E-02 5.3810162048E-01 -9.6115387256E-02
3.8082115941E-02 1.0381016205E+00 -9.6115387256E-02
4.6191773171E-01 4.6189616787E-01Fortran runtime error: ALLOCATE: Out of memory.
-9.6115599669E-02
....................
and the program stop. I have no problem with other small primitive cell.
What is the problem? The FORTRAN compilers or ABINIT?
Can I solve the problem with Abinit 6.0.4? Can I solve the problem with an other compilers?


Thank you
Carmine Autieri
Università degli studi di Salerno, Italy

There is no problem with the compiler or Abinit. You should just use a computer with more memory.

Dear Carmine,

You could also modify your input parameters, following the document
doc/users/tuning.txt .

Best,
X

Thank you very much

Carmine