[Pw_forum] problems computing cholesky decomposition

[ambavale sagar]

Dear all,
 I am running 'VC-relax calculation of simple si-c infinite wire using espresso-4.0 on Xeon quad core dual CPU (X86_64) workstation with intel mkl -10, lam-mpi -7.1.4. 
I am getting: 
 (1)   ' from  pzpotrf  : error #         1
             problems computing cholesky decomposition'
 while using cell-dynamics = 'bfgs'.

(2) from rdiaghg : error  # 27
     info =/= 0
when ran the same input with -ndiag 1

(3) run successfully with cell-dynamics = 'damp-pr' and -ndiag 1 in command line.

(4) run successfully with cell-dynamics = 'damp-pr' and  without -ndiag 1 in command line.

My input file is :
&CONTROL
   calculation = 'vc-relax'
  
 restart_mode= 'from_scratch'
   prefix = 'c-si-inf-vcrlx'
   pseudo_dir  = '/home/phy/espresso-4.0/pseudo/'
   outdir = '/home/phy/sagar_espresso_tmp/'
 /
 &SYSTEM
   ibrav       = 6,
   celldm(1)   = 25,
   celldm(3)   = 0.241884944,
   nat         = 2,
   ntyp        = 2,
   ecutwfc     = 35.0,
   ecutrho     = 150.0,
   occupations = 'smearing'
   smearing    = 'methfessel-paxton'
   degauss     = 0.01,
 /
 &ELECTRONS
   conv_thr    = 1.d-12,
   mixing_beta =
 0.7,
 /
 &IONS
   ion_dynamics = 'damp'
   wfc_extrapolation = 'second_order'
   pot_extrapolation = 'second_order'
 /
 &CELL
   cell_dynamics = 'damp-pr'
 /
 ATOMIC_SPECIES
 C   12.01  C.pz-vbc.UPF
 Si  28.086 Si.vbc.UPF
ATOMIC_POSITIONS (angstrom)
C    0.000000000    0.000000000    0.000000000
Si    0.000000000    0.000000000    1.6
K_POINTS (gamma)

**********************************************************************************
Thanx.

Sagar Ambavale
Research Student, 
The M.S. University of Baroda,
India



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