<div dir="ltr"><div><div><div><div><div><div><div><div><div>Dear all,<br></div>I would like to calculate nmr chemical shielding and g-tensors by using the gipaw module, but I'm given the following error message:<br><br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine pzpotrf (319): problems computing cholesky decomposition<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>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).<br>
Could anyone please help me solve this? <br></div>Input and output files for the nmr case are as follows.<br></div>Thank you very much for the attention,<br><br></div>Roberta Pigliapochi<br></div>PhD Student<br></div>University of Cambridge<br>
<br></div></div>NMR INPUT (gipaw.x)<br><br>&inputgipaw<br> job = 'nmr'<br> prefix = 'LiFePO4'<br> tmp_dir = '../' <br> q_gipaw = 0.01<br>/<br><br></div>NMR OUTPUT<br>
<div><div><br> Program GIPAW v.5.0.2 (svn rev. 9656) starts on 27Apr2014 at 21:49: 7<br><br> Parallel version (MPI & OpenMP), running on 16 processor cores<br> Number of MPI processes: 16<br>
Threads/MPI process: 1<br> R & G space division: proc/nbgrp/npool/nimage = 16<br><br> Info: using nr1, nr2, nr3 values from input<br><br> Info: using nr1s, nr2s, nr3s values from input<br>
<br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0)<br> EXX-fraction = 0.00<br> Any further DFT definition will be discarded<br>
Please, verify this is what you really want<br><br> file Li.pbe-tm-gipaw-dc.UPF: wavefunction(s) 2S 2P 3S 3P renormalized<br> WARNING: atomic wfc # 3 for atom type 3 has zero norm<br> WARNING: atomic wfc # 4 for atom type 3 has zero norm<br>
<br> Parallelization info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Min 503 201 55 20278 5120 759<br> Max 505 202 57 20279 5138 760<br>
Sum 8061 3219 897 324449 82089 12157<br><br> Subspace diagonalization in iterative solution of the eigenvalue problem:<br> a serial algorithm will be used<br><br> init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667<br>
init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667<br> init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667<br> init_paw_1: ntyp= 1 rc= 2.8000 rs= 1.8667<br><br> init_gipaw_1: projectors nearly linearly dependent:<br>
ntyp = 1, l/n1/n2 = 0 2 1 0.99888467<br> init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 1, l/n1/n2 = 1 2 1 0.99998898<br> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<br> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<br>
init_paw_1: ntyp= 2 rc= 2.2000 rs= 1.4667<br> init_paw_1: ntyp= 2 rc= 2.2000 rs= 1.4667<br> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<br> init_paw_1: ntyp= 2 rc= 2.0000 rs= 1.3333<br>
init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 2, l/n1/n2 = 0 2 1 0.99816971<br> init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 2, l/n1/n2 = 1 2 1 0.99970261<br> init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667<br>
init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667<br> init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667<br> init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667<br> init_paw_1: ntyp= 3 rc= 1.9000 rs= 1.2667<br>
init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 3, l/n1/n2 = 0 2 1 0.99121032 <br> init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 3, l/n1/n2 = 1 2 1 0.99828427<br> init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333<br>
init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333<br> init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333<br> init_paw_1: ntyp= 4 rc= 1.4000 rs= 0.9333<br> init_gipaw_1: projectors nearly linearly dependent:<br>
ntyp = 4, l/n1/n2 = 1 2 1 0.99858905<br> init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333<br> init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333<br> init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333<br>
init_paw_1: ntyp= 5 rc= 1.4000 rs= 0.9333<br> init_gipaw_1: projectors nearly linearly dependent:<br> ntyp = 5, l/n1/n2 = 1 2 1 0.99858905<br> init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333<br>
init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333<br> init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333<br> init_paw_1: ntyp= 6 rc= 1.4000 rs= 0.9333<br> init_gipaw_1: projectors nearly linearly dependent:<br>
ntyp = 6, l/n1/n2 = 1 2 1 0.99858905<br><br> Message from routine gipaw_setup:<br> ***** implemented only for insulators *****<br><br> GIPAW job: nmr<br> NMR macroscopic correction: yes<br> 0.6667 0.6667 0.6667<br>
0.6667 0.6667 0.6667<br> 0.6667 0.6667 0.6667<br><br> --- enter write_ns ---<br> LDA+U parameters:<br> U( 2) = 3.70000000<br> alpha( 2) = 0.00000000<br>
<br> [...]<br><br> --- exit write_ns ---<br><br> GIPAW : 3.86s CPU 5.53s WALL<br><br> Computing the magnetic susceptibility isolve=0 ethr=0.1000E-13<br> k-point # 1 of 216 pool # 1<br>
ik 1 ibnd 85 linter: root not converged 0.179E-05<br> ik 1 ibnd 85 linter: root not converged 0.946E-06<br> ik 1 ibnd 85 linter: root not converged 0.168E-05<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine pzpotrf (252):<br> problems computing cholesky decomposition<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br><br><br></div></div></div>