[Pw_forum] Error in routine cdiaghg S matrix not positive definite
Jennifer Wohlwend
jen7182 at hotmail.com
Mon Sep 24 22:28:32 CEST 2012
I have recently installed 5.0.1 and have tried to run a ph.x test-case of the Al system in example 03 (in the PHonon examples) but I'm running into an error in the scf phase of the example. I've run a simple Si scf input which ran without incident so I'm not sure where this is coming from.
Input:
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './' ,
wfcdir = './' ,
pseudo_dir = '/app2/espresso/pseudo/' ,
prefix = 'al' ,
/
&SYSTEM
ibrav = 2,
celldm(1) = 7.5,
nat = 1,
ntyp = 1,
ecutwfc = 15.0 ,
occupations = 'smearing' ,
degauss = 0.05 ,
smearing = 'methfessel-paxton' ,
la2F = .true.,
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Al 26.98 Al.vbc.UPF
ATOMIC_POSITIONS
Al 0.00 0.00 0.00
K_POINTS {automatic}
16 16 16 0 0 0
OUTPUT:
Program PWSCF v.5.0.1 starts on 24Sep2012 at 15:48:43
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 32 processors
R & G space division: proc/pool = 32
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
Waiting for input...
Reading input from standard input
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 3 3 1 25 25 6
Max 4 4 2 29 29 8
Sum 121 121 55 869 869 229
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
Message from routine sym_rho_init:
likely internal error: no G-vectors found
bravais-lattice index = 2
lattice parameter (alat) = 7.5000 a.u.
unit-cell volume = 105.4688 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 3.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 15.0000 Ry
charge density cutoff = 60.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Al read from file:
/app2/espresso/pseudo/Al.vbc.UPF
MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 145 Methfessel-Paxton smearing, width (Ry)= 0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 869 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.00 Mb ( 6, 6)
NL pseudopotentials 0.00 Mb ( 6, 4)
Each V/rho on FFT grid 0.00 Mb ( 225)
Each G-vector array 0.00 Mb ( 26)
G-vector shells 0.00 Mb ( 18)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.00 Mb ( 6, 24)
Each subspace H/S matrix 0.01 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 6)
Arrays for rho mixing 0.03 Mb ( 225, 8)
writing wfc files to a dedicated directory
Initial potential from superposition of free atoms
starting charge 2.99794, renormalised to 3.00000
Starting wfc are 9 randomized atomic wfcs
total cpu time spent up to now is 0.3 secs
per-process dynamical memory: 0.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 15.00 Ry beta=0.70
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (31):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Application 1984917 exit codes: 134
Application 1984917 resources: utime ~1s, stime ~1s
Thank you for your time,
J. Wohlwend
Universal Technology Corporation
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