Dear all, I would like to calculate nmr chemical shielding and g-tensors by using the gipaw module, but I'm given the following error message:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pzpotrf (319): problems computing cholesky decomposition %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% I have configured qE 5.0.3 by compiling it --with-scalapack, and tried to run the jobs with or without explicitly disabling parallel diagonalization ('ndiag -1' on the command line) without any improvement. (no error message whatsoever is given when calculating the hyperfine tensor on the same system, though). Could anyone please help me solve this? Input and output files for the nmr case are as follows. Thank you very much for the attention, Roberta Pigliapochi PhD Student University of Cambridge NMR INPUT (gipaw.x) &inputgipaw job = 'nmr' prefix = 'LiFePO4' tmp_dir = '../' q_gipaw = 0.01 / NMR OUTPUT Program GIPAW v.5.0.2 (svn rev. 9656) starts on 27Apr2014 at 21:49: 7 Parallel version (MPI & OpenMP), running on 16 processor cores Number of MPI processes: 16 Threads/MPI process: 1 R & G space division: proc/nbgrp/npool/nimage = 16 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 Li.pbe-tm-gipaw-dc.UPF: wavefunction(s) 2S 2P 3S 3P renormalized WARNING: atomic wfc # 3 for atom type 3 has zero norm WARNING: atomic wfc # 4 for atom type 3 has zero norm Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 503 201 55 20278 5120 759 Max 505 202 57 20279 5138 760 Sum 8061 3219 897 324449 82089 12157 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667 init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667 init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667 init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 0 2 1 0.99888467 init_gipaw_1: projectors nearly linearly dependent: ntyp = 1, l/n1/n2 = 1 2 1 0.99998898 init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333 init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333 init_paw_1: ntyp= 2 rc= 2.2000 rs= 1.4667 init_paw_1: ntyp= 2 rc= 2.2000 rs= 1.4667 init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333 init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333 init_gipaw_1: projectors nearly linearly dependent: ntyp = 2, l/n1/n2 = 0 2 1 0.99816971 init_gipaw_1: projectors nearly linearly dependent: ntyp = 2, l/n1/n2 = 1 2 1 0.99970261 init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667 init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667 init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667 init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667 init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667 init_gipaw_1: projectors nearly linearly dependent: ntyp = 3, l/n1/n2 = 0 2 1 0.99121032 init_gipaw_1: projectors nearly linearly dependent: ntyp = 3, l/n1/n2 = 1 2 1 0.99828427 init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333 init_gipaw_1: projectors nearly linearly dependent: ntyp = 4, l/n1/n2 = 1 2 1 0.99858905 init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333 init_gipaw_1: projectors nearly linearly dependent: ntyp = 5, l/n1/n2 = 1 2 1 0.99858905 init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333 init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333 init_gipaw_1: projectors nearly linearly dependent: ntyp = 6, l/n1/n2 = 1 2 1 0.99858905 Message from routine gipaw_setup: ***** implemented only for insulators ***** GIPAW job: nmr NMR macroscopic correction: yes 0.6667 0.6667 0.6667 0.6667 0.6667 0.6667 0.6667 0.6667 0.6667 --- enter write_ns --- LDA+U parameters: U( 2) = 3.70000000 alpha( 2) = 0.00000000 [...] --- exit write_ns --- GIPAW : 3.86s CPU 5.53s WALL Computing the magnetic susceptibility isolve=0 ethr=0.1000E-13 k-point # 1 of 216 pool # 1 ik 1 ibnd 85 linter: root not converged 0.179E-05 ik 1 ibnd 85 linter: root not converged 0.946E-06 ik 1 ibnd 85 linter: root not converged 0.168E-05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine pzpotrf (252): problems computing cholesky decomposition %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/d1b76fc0/attachment.html