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Dear Max,
  
   If you doubt the compilation, I will suggest you to run the autotests 
first.

Guangfu Luo

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Dear Abinit users,

I'm writing to ask for some advices for performing ground-state
calculations on a large-cell system, using NCs PSPs. Here are a
few characteristics of the system.

- the primitive cubic cell contains 324 atoms, generated using
symmetry operations from 29 atoms.

- the systems is spin-polarised: (nband, nsppol)=(600, 2)

I would like to use the band/FFT/k-point parallelisation, and several
distributions have been proposed for the number of processors.
The distributions retained read (npkpt, npband, npfft)=(2, 150, x),
with x a positive integer.

But the calculations tend to be extremely slow even when using
3000 cpus. In this last case, the code actually segfaults after having
output:

ITER STEP NUMBER 1
vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1
**** In vtorho for isppol= 1
starting lobpcg, with nblockbd,mpi_enreg%nproc_band 1 150
condition number of the Gram matrix= 59476636.484308563
Lobpcgccwf: restart performed

The compilation perhaps went wrong... The machine on which I would
like to perform the calculations is a Cray XT5. I've compiled ABINIT/5.8.4p
with MPI and ScaLAPACK enabled, using the linalg library shipped
with ABINIT. I'm going to try to recompile it using an other linalg library. 

I thank you in advance for your helps and/or advices

Best regards,
Max

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Latevi Max LAWSON DAKU
Universite de Geneve - Sciences II
30, quai Ernest-Ansermet CH-1211 Geneve 4 Switzerland 
Tel: (41) 22/379 6548 ++ Fax: (41) 22/379 6103
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