[Pw_forum] S matrix not positive definite
feng.zimin at ireq.ca
feng.zimin at ireq.ca
Wed Nov 14 20:46:21 CET 2012
Dear all,
I was trying to do a DOS calculation of TiO2 but, while the SCF
calculation went well, the DOS part complained that "S matrix not
positive".
Previously there is a post reporting the same error steming from using
too many processors. Here I tried 12, 2 and now just 1 (one) processor
but the problem remained.
Thank you for reading and for your help in advance!
Feng zimin
Input and Output file below:
================ input ===================
&control
prefix='tio2',
pseudo_dir='.',
outdir ='.' ,
calculation='nscf',
/
&system
ibrav= 6,
nat= 6,
ntyp= 2,
celldm(1)=8.60846437,
celldm(3)=0.64464594,
occupations='tetrahedra',
ecutwfc = 35.0,
ecutrho=350,
/
&electrons
conv_thr=1.0D-12,
/
ATOMIC_SPECIES
Ti 47.867 Ti.pbe-van.UPF
O 15.999 O.pbe-van.UPF
ATOMIC_POSITIONS crystal
Ti 0.000000000 0.000000000 0.000000000
Ti 0.500000000 0.500000000 0.500000000
O 0.303558146 0.303558146 0.000000000
O 0.696441854 0.696441854 0.000000000
O 0.803558146 0.196441854 0.500000000
O 0.196441854 0.803558146 0.500000000
K_POINTS automatic
20 20 20 0 0 0
================ end of input =============
================ output ===================
Program PWSCF v.5.0.1 starts on 14Nov2012 at 14:33:43
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502
(2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More
details at
http://www.quantum-espresso.org/quote.php
Parallel version (MPI), running on 1 processors
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Reading input from tio2.dos.in
Atomic positions and unit cell read from directory:
./tio2.save/
Subspace diagonalization in iterative solution of the eigenvalue
problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth
PW
Sum 2069 829 261 45557 11481
2063
bravais-lattice index = 6
lattice parameter (alat) = 8.6085 a.u.
unit-cell volume = 411.2428 (a.u.)^3
number of atoms/cell = 6
number of atomic types = 2
number of electrons = 48.00
number of Kohn-Sham states= 29
kinetic-energy cutoff = 35.0000 Ry
charge density cutoff = 350.0000 Ry
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 8.608464 celldm(2)= 0.000000 celldm(3)= 0.644646
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 0.644646 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.551239 )
PseudoPot. # 1 for Ti read from file:
./Ti.pbe-van.UPF
MD5 check sum: 8e4df49b7f0d34bbd5052bf3f5ea0213
Pseudo is Ultrasoft, Zval = 12.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 851 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000
1.000
1.000 1.000
PseudoPot. # 2 for O read from file:
./O.pbe-van.UPF
MD5 check sum: 78c19812648e8988a0fe644b0f25305e
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 737 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800
0.800
atomic species valence mass pseudopotential
Ti 12.00 47.86700 Ti( 1.00)
O 6.00 15.99900 O ( 1.00)
16 Sym. Ops., with inversion, found ( 8 have fractional
translation)
Cartesian axes
site n. atom positions (alat units)
1 Ti tau( 1) = ( 0.0000000 0.0000000
0.0000000 )
2 Ti tau( 2) = ( 0.5000000 0.5000000
0.3223230 )
3 O tau( 3) = ( 0.3035581 0.3035581
0.0000000 )
4 O tau( 4) = ( 0.6964419 0.6964419
0.0000000 )
5 O tau( 5) = ( 0.8035581 0.1964419
0.3223230 )
6 O tau( 6) = ( 0.1964419 0.8035581
0.3223230 )
number of k points= 726 (tetrahedron method)
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 45557 G-vectors FFT dimensions: ( 54, 54,
36)
Smooth grid: 11481 G-vectors FFT dimensions: ( 36, 36,
24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.65 Mb ( 1468, 29)
NL pseudopotentials 1.52 Mb ( 1468, 68)
Each V/rho on FFT grid 1.60 Mb ( 104976)
Each G-vector array 0.35 Mb ( 45557)
G-vector shells 0.02 Mb ( 2697)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 2.60 Mb ( 1468, 116)
Each subspace H/S matrix 0.21 Mb ( 116, 116)
Each <psi_i|beta_j> matrix 0.03 Mb ( 68, 29)
The potential is recalculated from file :
./tio2.save/charge-density.dat
Starting wfc are 36 randomized atomic wfcs
total cpu time spent up to now is 3.7 secs
Band Structure Calculation
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
Error in routine cdiaghg (215):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
%%%%%%
stopping ...
------------------------------------------------------------------------
--
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 0.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
------------------------------------------------------------------------
--
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