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: bermu...@alum.mit.edu _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum