[Pw_forum] Error in routine cdiaghg (337): S matrix not positive definite in position optimization of BaMgF4
Yogesh Kumar
kumaryogesh00 at gmail.com
Mon Aug 21 14:46:01 CEST 2017
Dear Sir,
I am trying to do position optimization for BaMgF4 on 24 cores. I
have performed scf calculation successfully using quantum espresso v 5.1.1.
I am getting the following error after I run the code. Input file is given
in the last. Please help me running this correctly.
bravais-lattice index = 9
lattice parameter (alat) = 7.8500 a.u.
unit-cell volume = 1227.8445 (a.u.)^3
number of atoms/cell = 24
number of atomic types = 3
number of electrons = 160.00
number of Kohn-Sham states= 96
kinetic-energy cutoff = 100.0000 Ry
charge density cutoff = 1000.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 50
celldm(1)= 7.850000 celldm(2)= 3.550000 celldm(3)= 1.430000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 0.500000 1.775000 0.000000 )
a(2) = ( -0.500000 1.775000 0.000000 )
a(3) = ( 0.000000 0.000000 1.430000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.281690 0.000000 )
b(2) = ( -1.000000 0.281690 0.000000 )
b(3) = ( 0.000000 0.000000 0.699301 )
PseudoPot. # 1 for Ba read from file:
/home2/yogesh/RRCAT/BaMgF4/relax/Ba.pbe-spn-kjpaw_psl.0.2.3.upf
MD5 check sum: d0937a9c57b96273d14250f3d6e8b30f
Pseudo is Projector augmented-wave + core cor, Zval = 10.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1251 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 0 coefficients
PseudoPot. # 2 for Mg read from file:
/home2/yogesh/RRCAT/BaMgF4/relax/Mg.pbe-n-kjpaw_psl.0.3.0.upf
MD5 check sum: 9eaefceb6cf3903db1b93e4e5c6adf9a
Pseudo is Projector augmented-wave + core cor, Zval = 2.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1129 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for F read from file:
/home2/yogesh/RRCAT/BaMgF4/relax/F.pbe-n-kjpaw_psl.0.1.upf
MD5 check sum: 0bca836995e818da6ac81be02c66119a
Pseudo is Projector augmented-wave + core cor, Zval = 7.0
Generated using "atomic" code by A. Dal Corso v.5.0.99 svn rev. 10869
Shape of augmentation charge: PSQ
Using radial grid of 1105 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Ba 10.00 137.33000 Ba( 1.00)
Mg 2.00 24.30500 Mg( 1.00)
F 7.00 18.99800 F( 1.00)
4 Sym. Ops. (no inversion) found ( 2 have fractional translation)
Cartesian axes
site n. atom positions (alat units)
1 Ba tau( 1) = ( -0.0200000 3.0884290 0.6141993
)
2 Ba tau( 2) = ( 0.0200000 0.4615710 1.3291993
)
3 Ba tau( 3) = ( -0.0200000 0.4615710 1.3291993
)
4 Ba tau( 4) = ( 0.0200000 3.0884290 0.6141993
)
5 Mg tau( 5) = ( 0.0200000 1.5841520 1.4276548
)
6 Mg tau( 6) = ( -0.0200000 1.9658480 0.7126548
)
7 Mg tau( 7) = ( 0.0200000 1.9658480 0.7126548
)
8 Mg tau( 8) = ( -0.0200000 1.5841520 1.4276548
)
9 F tau( 9) = ( -0.0200000 1.2709000 1.0210200
)
10 F tau( 10) = ( 0.0200000 2.2791000 0.3060200
)
11 F tau( 11) = ( -0.0200000 2.2791000 0.3060200
)
12 F tau( 12) = ( 0.0200000 1.2709000 1.0210200
)
13 F tau( 13) = ( 0.0200000 1.1147000 0.2445300
)
14 F tau( 14) = ( -0.0200000 2.4353000 0.9595300
)
15 F tau( 15) = ( 0.0200000 2.4353000 0.9595300
)
16 F tau( 16) = ( -0.0200000 1.1147000 0.2445300
)
17 F tau( 17) = ( -0.0200000 1.7998500 1.1969100
)
18 F tau( 18) = ( 0.0200000 1.7501500 0.4819100
)
19 F tau( 19) = ( -0.0200000 1.7501500 0.4819100
)
20 F tau( 20) = ( 0.0200000 1.7998500 1.1969100
)
21 F tau( 21) = ( 0.0300000 3.3441000 0.0357500
)
22 F tau( 22) = ( -0.0300000 0.2059000 0.7507500
)
23 F tau( 23) = ( 0.0300000 0.2059000 0.7507500
)
24 F tau( 24) = ( -0.0300000 3.3441000 0.0357500
)
number of k points= 258 Methfessel-Paxton smearing, width (Ry)=
0.0500
Number of k-points >= 100: set verbosity='high' to print them.
Dense grid: 655723 G-vectors FFT dimensions: ( 150, 150, 120)
Smooth grid: 165831 G-vectors FFT dimensions: ( 96, 96, 72)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 1.32 Mb ( 899, 96)
NL pseudopotentials 3.18 Mb ( 899, 232)
Each V/rho on FFT grid 1.72 Mb ( 112500)
Each G-vector array 0.21 Mb ( 27323)
G-vector shells 0.10 Mb ( 13366)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 5.27 Mb ( 899, 384)
Each subspace H/S matrix 2.25 Mb ( 384, 384)
Each <psi_i|beta_j> matrix 0.34 Mb ( 232, 96)
Arrays for rho mixing 13.73 Mb ( 112500, 8)
Check: negative/imaginary core charge= -0.000002 0.000000
Initial potential from superposition of free atoms
starting charge 159.92828, renormalised to 160.00000
Starting wfc are 112 randomized atomic wfcs
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 141.6 secs
Self-consistent Calculation
iteration # 1 ecut= 100.00 Ry beta=0.70
Davidson diagonalization with overlap
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine cdiaghg (337):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Input file :
&control
calculation = 'relax',
prefix='BaMgF4',
pseudo_dir ='/home2/yogesh/RRCAT/BaMgF4/relax/',
outdir='/home2/yogesh/RRCAT/BaMgF4/relax/'
wfcdir='/home2/yogesh/RRCAT/BaMgF4/relax/'
tstress = .true. ,
tprnfor = .true. ,
/
&system
ibrav= 9, celldm(1) = 7.85, celldm(2) = 3.55 , celldm(3) = 1.43 ,
nat= 6, ntyp= 3,
ecutwfc = 100.0,
ecutrho = 1000.0 ,
occupations = 'smearing' ,
degauss = 0.05 ,
smearing = 'methfessel-paxton' ,
space_group = 36
/
&electrons
mixing_mode = 'plain'
mixing_beta = 0.7
conv_thr = 1.0d-8
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Ba 137.33 Ba.pbe-spn-kjpaw_psl.0.2.3.upf
Mg 24.305 Mg.pbe-n-kjpaw_psl.0.3.0.upf
F 18.998 F.pbe-n-kjpaw_psl.0.1.upf
ATOMIC_POSITIONS crystal_sg
Ba 0.48000 0.36998 0.42951
Mg 0.02000 0.44624 -0.00164
F -0.0200 0.35800 0.71400
F 0.02000 0.31400 0.17100
F -0.0200 0.50700 0.83700
F 0.53000 0.44200 0.02500
K_POINTS automatic
14 6 10 0 0 0
Thanks and Regards
Yogesh Kumar
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