[Pw_forum] problems computing cholesky decomposition
Carl R LeBlond
carl.leblond at iup.edu
Fri Oct 24 14:16:53 CEST 2008
Hello - I've seem to run into this cholesky error. I've attached my
input file below which when run on a Cray XT3 MPP gives the following
error (pasted below). I've tried a number of suggestions I found on
this forum, however none of them seem to work in my case. Even
switching from davidson to cg did not alleviate the problem. The
problem began to appear after I increased my k points from 4 4 1 1 1 1
too 8 8 8 1 1 1. Any help would be greatly appreciated. Probably
something blatantly obvious to a seasoned veteran.
thanks much!
Carl
Carl LeBlond
Assistant Professor of Chemistry
Indiana University of PA
Indiana, PA 15705
......
G cutoff = 320.4806 ( 961271 G-vectors) FFT grid:
(108,108,240)
G cutoff = 160.2403 ( 339703 G-vectors) smooth grid: ( 72,
72,180)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 7.00 Mb ( 5331, 86)
NL pseudopotentials 31.24 Mb ( 5331, 384)
Each V/rho on FFT grid 5.34 Mb ( 349920)
Each G-vector array 0.92 Mb ( 120159)
G-vector shells 0.88 Mb ( 115730)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 55.97 Mb ( 5331, 688)
Each subspace H/S matrix 7.22 Mb ( 688, 688)
Each <psi_i|beta_j> matrix 0.50 Mb ( 384, 86)
Arrays for rho mixing 42.71 Mb ( 349920, 8)
Initial potential from superposition of free atoms
starting charge 143.87569, renormalised to 144.00000
negative rho (up, down): 0.750E-04 0.000E+00
Starting wfc are 192 atomic wfcs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from pzpotrf : error # 49
problems computing cholesky decomposition
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
####
&CONTROL
title = 'CH4 + Al(111)' ,
calculation = 'relax' ,
pseudo_dir = '/usr/users/8/leblond/pseudo/',
outdir = '/scratcha/leblond/' ,
prefix = 'Al111' ,
disk_io = 'default' ,
verbosity = 'default' ,
tprnfor = .true. ,
nstep = 200 ,
/
&SYSTEM
ibrav = 0,
celldm(1) = 7.65339026,
nat = 48,
ntyp = 1,
ecutwfc = 27.0000000000 ,
ecutrho = 216.0000000000 ,
nosym = .true. ,
occupations = 'smearing' ,
degauss = 0.03 ,
smearing = 'methfessel-paxton' ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 1.0e-08 ,
startingpot = 'atomic' ,
startingwfc = 'atomic' ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.300000000 ,
mixing_ndim = 8,
diagonalization = 'david' ,
diago_david_ndim = 8,
/
&IONS
ion_dynamics = 'damp' ,
trust_radius_max = 0.8D0 ,
trust_radius_ini = 0.5D0 ,
/
CELL_PARAMETERS hexagonal
2.8284271 0.0000000 0.0000000
1.4142136 2.4494897 0.0000000
2.8284271 0.8164966 -5.7735027
ATOMIC_SPECIES
Al 26.9815 Al.pbe-rrkj.UPF
ATOMIC_POSITIONS angstrom
Al 0.000000000000000 0.000000000000000
0.000000000000000 0 0 0
Al 2.863782463805517 0.000000000000000
0.000000000000000 0 0 0
Al 5.727564927611034 0.000000000000000
0.000000000000000 0 0 0
Al 8.591347391416551 0.000000000000000
0.000000000000000 0 0 0
Al 1.431891231902759 2.480108364567967
0.000000000000000 0 0 0
Al 4.295673695708276 2.480108364567967
0.000000000000000 0 0 0
Al 7.159456159513793 2.480108364567967
0.000000000000000 0 0 0
Al 10.023238623319310 2.480108364567967
0.000000000000000 0 0 0
Al 2.863782463805517 4.960216729135935
0.000000000000000 0 0 0
Al 5.727564927611034 4.960216729135935
0.000000000000000 0 0 0
Al 8.591347391416551 4.960216729135935
0.000000000000000 0 0 0
Al 11.455129855222069 4.960216729135935
0.000000000000000 0 0 0
Al 4.295673695708276 7.440325093703902
0.000000000000000 0 0 0
Al 7.159456159513793 7.440325093703902
0.000000000000000 0 0 0
Al 10.023238623319310 7.440325093703902
0.000000000000000 0 0 0
Al 12.887021087124827 7.440325093703902
0.000000000000000 0 0 0
Al 1.431891231902759 0.826702788189322
-2.338268590217984 0 0 0
Al 4.295673695708276 0.826702788189322
-2.338268590217984 0 0 0
Al 7.159456159513793 0.826702788189322
-2.338268590217984 0 0 0
Al 10.023238623319310 0.826702788189322
-2.338268590217984 0 0 0
Al 2.863782463805517 3.306811152757290
-2.338268590217984 0 0 0
Al 5.727564927611034 3.306811152757290
-2.338268590217984 0 0 0
Al 8.591347391416551 3.306811152757290
-2.338268590217984 0 0 0
Al 11.455129855222069 3.306811152757290
-2.338268590217984 0 0 0
Al 4.295673695708276 5.786919517325257
-2.338268590217984 0 0 0
Al 7.159456159513793 5.786919517325257
-2.338268590217984 0 0 0
Al 10.023238623319310 5.786919517325257
-2.338268590217984 0 0 0
Al 12.887021087124827 5.786919517325257
-2.338268590217984 0 0 0
Al 5.727564927611034 8.267027881893224
-2.338268590217984 0 0 0
Al 8.591347391416551 8.267027881893224
-2.338268590217984 0 0 0
Al 11.455129855222069 8.267027881893224
-2.338268590217984 0 0 0
Al 14.318912319027586 8.267027881893224
-2.338268590217984 0 0 0
Al 2.863782463805517 1.653405576378645
-4.676537180435969 1 1 1
Al 5.727564927611034 1.653405576378645
-4.676537180435969 1 1 1
Al 8.591347391416551 1.653405576378645
-4.676537180435969 1 1 1
Al 11.455129855222069 1.653405576378645
-4.676537180435969 1 1 1
Al 4.295673695708276 4.133513940946612
-4.676537180435969 1 1 1
Al 7.159456159513793 4.133513940946612
-4.676537180435969 1 1 1
Al 10.023238623319310 4.133513940946612
-4.676537180435969 1 1 1
Al 12.887021087124827 4.133513940946612
-4.676537180435969 1 1 1
Al 5.727564927611034 6.613622305514579
-4.676537180435969 1 1 1
Al 8.591347391416551 6.613622305514579
-4.676537180435969 1 1 1
Al 11.455129855222069 6.613622305514579
-4.676537180435969 1 1 1
Al 14.318912319027586 6.613622305514579
-4.676537180435969 1 1 1
Al 7.159456159513793 9.093730670082547
-4.676537180435969 1 1 1
Al 10.023238623319310 9.093730670082547
-4.676537180435969 1 1 1
Al 12.887021087124827 9.093730670082547
-4.676537180435969 1 1 1
Al 15.750803550930344 9.093730670082547
-4.676537180435969 1 1 1
K_POINTS automatic
8 8 8 1 1 1
######
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