[Pw_forum] GIPAW Problem (Cholesky)
Vic Bermudez
c.h.bermudez at cox.net
Wed Nov 11 23:22:08 CET 2015
Hello,
I'm trying to use GIPAW for the first time and encountering a problem that
isn't discussed at the users' forum. I'm using GIPAW vers. v.5.0.2 (svn rev.
9392), and I get this error message soon after execution starts:
%%%%%%%%%%%%%%%%
Error in routine cdiaghg (2785):
problems computing cholesky
%%%%%%%%%%%%%%%%
stopping ...
Here's my GIPAW input file:
************************
&INPUTGIPAW
job='nmr',
tmp_dir='/lustre/cmf/scratch/b/bermudez/XX_166928/',
iverbosity=1,
restart_mode='from_scratch',
max_seconds=259000.0,
use_nmr_macroscopic_shape=.false.
/
***********************
And here's the GIPAW output right up to the point where the error message
occurs:
***********************
Parallel version (MPI), running on 64 processors
R & G space division: proc/nbgrp/npool/nimage = 64
Info: using nr1, nr2, nr3 values from input
Info: using nr1s, nr2s, nr3s values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)
EXX-fraction = 0.00
Any further DFT definition will be discarded
Please, verify this is what you really want
file Zr.pbe-spn-kjpaw_psl.0.2.3.UPF: wavefunction(s) 4D
renormalized
file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P
renormalized
file H.pbe-kjpaw_psl.0.1.UPF: wavefunction(s) 1S
renormalized
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 382 153 38 138228 34949 4368
Max 383 154 39 138247 35006 4379
Sum 24491 9807 2451 8847271 2238233 279837
Check: negative/imaginary core charge= -0.000001 0.000000
negative rho (up, down): 0.128E-01 0.000E+00
Subspace diagonalization in iterative solution of the eigenvalue
problem:
scalapack distributed-memory algorithm (size of sub-group: 5* 5
procs)
init_paw_1: ntyp= 1 rc= 1.6000 rs= 1.0667
init_paw_1: ntyp= 1 rc= 1.6000 rs= 1.0667
init_paw_1: ntyp= 1 rc= 1.7000 rs= 1.1333
init_paw_1: ntyp= 1 rc= 1.7000 rs= 1.1333
init_paw_1: ntyp= 1 rc= 1.9000 rs= 1.2667
init_paw_1: ntyp= 1 rc= 1.9000 rs= 1.2667
init_gipaw_1: projectors nearly linearly dependent:
ntyp = 1, l/n1/n2 = 2 2 1 0.99876687
init_paw_1: ntyp= 2 rc= 1.3500 rs= 0.9000
init_paw_1: ntyp= 2 rc= 1.3500 rs= 0.9000
init_paw_1: ntyp= 2 rc= 1.3500 rs= 0.9000
init_paw_1: ntyp= 2 rc= 1.3500 rs= 0.9000
init_gipaw_1: projectors nearly linearly dependent:
ntyp = 2, l/n1/n2 = 0 2 1 0.99100135
init_gipaw_1: projectors nearly linearly dependent:
ntyp = 2, l/n1/n2 = 1 2 1 0.99790100
init_paw_1: ntyp= 3 rc= 1.0000 rs= 0.6667
init_paw_1: ntyp= 3 rc= 1.0000 rs= 0.6667
init_gipaw_1: projectors nearly linearly dependent:
ntyp = 3, l/n1/n2 = 0 2 1 0.99968852
Message from routine gipaw_setup:
***** implemented only for insulators *****
GIPAW job: nmr
NMR macroscopic correction: no
GIPAW : 0m54.34s CPU 1m 1.81s WALL
Computing the magnetic susceptibility isolve=0 ethr=0.1000E-13
Starting from scratch
k-point # 1 of 1 pool # 1
***********************
I notice that there are statements like "projectors nearly linearly
dependent". I'm not sure what this means, but it can't be good. I should
also note that this calculation is being done for a rather large system
(1280 electrons). I would greatly appreciate any guidance. Thank you in
advance.
Best Wishes,
Vic Bermudez
Victor M. Bermudez
E-mail: bermudez at alum.mit.edu
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