[Pw_forum] GIPAW in qE 5.0.3 - problems computing cholesky decomposition
roberta pigliapochi
rpigliapochi at gmail.com
Mon Apr 28 11:18:26 CEST 2014
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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
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