[Pw_forum] Fwd: Getting Error in routine rdiaghg (335): S matrix not positive definite
Manu Hegde
mhegde at uwaterloo.ca
Fri Jan 10 20:29:44 CET 2014
Hello All,
I am able to do band structure calculations for bulk beta-Ga2O3 system and
it agrees well with the published results. Thanks for your help. Now I am
trying to use same method for 1-D Ga2O3 (nanowire) with supercell along
(010) direction with 54 atoms. I am getting following error. I have checked
my crystal structure with Xcrysden, I have attached (PNG format), looks
okay to me. Is it related to computer memory issue?
My input file,
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir =
'/host/Qexpress/espresso-5.0.2/bin/ga203_nband/' ,
pseudo_dir = '/host/Qexpress/espresso-5.0.2/pseudo/' ,
prefix = 'newband' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = -12,
A = 12.208 ,
B = 3.031 ,
C = 5.751 ,
cosAB = 0 ,
cosAC = -0.23 ,
cosBC = 0 ,
nat = 54,
ntyp = 2,
ecutwfc = 70 ,
ecutrho = 800 ,
nosym = .true. ,
nbnd = 100,
tot_charge = 0.000000,
occupations = 'smearing' ,
degauss = 0.01 ,
smearing = 'gaussian' ,
exxdiv_treatment = 'gygi-baldereschi' ,
/
&ELECTRONS
electron_maxstep = 100,
conv_thr = 5.D-14 ,
startingpot = 'file' ,
startingwfc = 'atomic' ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.7 ,
mixing_ndim = 10,
diagonalization = 'david' ,
tqr = .false. ,
/
ATOMIC_SPECIES
Ga 69.72300 Ga.pbe-n-van.UPF
O 15.99400 O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
Ga 0.033560000 -3.031000000 4.443290000 1 1 1
Ga 0.033560000 0.000000000 4.443290000 1 0 1
Ga 0.033560000 3.031000000 4.443290000 1 1 1
Ga 6.137560000 -1.515500000 4.443290000 1 1 1
Ga 6.137560000 1.515500000 4.443290000 1 1 1
Ga 10.819210000 -3.031000000 1.145750000 1 1 1
Ga 10.819210000 0.000000000 1.145750000 1 0 1
Ga 10.819210000 3.031000000 1.145750000 1 1 1
Ga 4.715210000 -1.515500000 1.145750000 1 1 1
Ga 4.715210000 1.515500000 1.145750000 1 1 1
Ga 3.234640000 -3.031000000 3.828490000 1 1 1
Ga 3.234640000 0.000000000 3.828490000 1 1 1
Ga 3.234640000 3.031000000 3.828490000 1 1 1
Ga 9.338640000 -1.515500000 3.828490000 1 1 1
Ga 9.338640000 1.515500000 3.828490000 1 1 1
Ga 7.618130000 -3.031000000 1.760550000 1 1 1
Ga 7.618130000 0.000000000 1.760550000 1 1 1
Ga 7.618130000 3.031000000 1.760550000 1 1 1
Ga 1.514130000 -1.515500000 1.760550000 1 1 1
Ga 1.514130000 1.515500000 1.760550000 1 1 1
O 1.879000000 -3.031000000 0.609210000 1 1 1
O 1.879000000 0.000000000 0.609210000 1 0 1
O 1.879000000 3.031000000 0.609210000 1 1 1
O 7.983000000 -1.515500000 0.609210000 1 1 1
O 7.983000000 1.515500000 0.609210000 1 1 1
O 8.973770000 -3.031000000 4.979830000 1 1 1
O 8.973770000 0.000000000 4.979830000 1 1 1
O 8.973770000 3.031000000 4.979830000 1 1 1
O 2.869770000 -1.515500000 4.979830000 1 1 1
O 2.869770000 1.515500000 4.979830000 1 1 1
O 5.711950000 -3.031000000 1.414030000 1 1 1
O 5.711950000 0.000000000 1.414030000 1 0 1
O 5.711950000 3.031000000 1.414030000 1 1 1
O -0.392050000 -1.515500000 1.414030000 1 1 1
O 11.815950000 -1.515500000 1.414030000 1 1 1
O -0.392050000 1.515500000 1.414030000 1 1 1
O 11.815950000 1.515500000 1.414030000 1 1 1
O 5.140820000 -3.031000000 4.175010000 1 1 1
O 5.140820000 0.000000000 4.175010000 1 0 1
O 5.140820000 3.031000000 4.175010000 1 1 1
O -0.963180000 -1.515500000 4.175010000 1 1 1
O 11.244820000 -1.515500000 4.175010000 1 1 1
O -0.963180000 1.515500000 4.175010000 1 1 1
O 11.244820000 1.515500000 4.175010000 1 1 1
O 9.501390000 -3.031000000 2.453590000 1 1 1
O 9.501390000 0.000000000 2.453590000 1 0 1
O 9.501390000 3.031000000 2.453590000 1 1 1
O 3.397390000 -1.515500000 2.453590000 1 1 1
O 3.397390000 1.515500000 2.453590000 1 1 1
O 1.351380000 -3.031000000 3.135450000 1 1 1
O 1.351380000 0.000000000 3.135450000 1 0 1
O 1.351380000 3.031000000 3.135450000 1 1 1
O 7.455380000 -1.515500000 3.135450000 1 1 1
O 7.455380000 1.515500000 3.135450000 1 1 1
K_POINTS gamma
My Output file
Program PWSCF v.5.0.2 (svn rev. 9392) starts on 10Jan2014 at 13:57:14
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
Serial version
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
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 8397 2957 739 533965 110565 13829
Tot 4199 1479 370
bravais-lattice index = -12
lattice parameter (alat) = 23.0698 a.u.
unit-cell volume = 1397.5532 (a.u.)^3
number of atoms/cell = 54
number of atomic types = 2
number of electrons = 464.00
number of Kohn-Sham states= 300
kinetic-energy cutoff = 70.0000 Ry
charge density cutoff = 800.0000 Ry
convergence threshold = 5.0E-14
mixing beta = 0.7000
number of iterations used = 10 local-TF mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)
EXX-fraction = 0.00
celldm(1)= 23.069777 celldm(2)= 0.248280 celldm(3)= 0.471085
celldm(4)= 0.000000 celldm(5)= -0.230000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 0.248280 0.000000 )
a(3) = ( -0.108349 0.000000 0.458455 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 0.236336 )
b(2) = ( 0.000000 4.027714 -0.000000 )
b(3) = ( 0.000000 0.000000 2.181239 )
PseudoPot. # 1 for Ga read from file:
/host/Qexpress/espresso-5.0.2/pseudo/Ga.pbe-n-van.UPF
MD5 check sum: c4a2f5e459d74fd8114b062e68c1095a
Pseudo is Ultrasoft + core correction, Zval = 13.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 871 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:
/host/Qexpress/espresso-5.0.2/pseudo/O.pbe-van_ak.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
Ga 13.00 69.72300 Ga( 1.00)
O 6.00 15.99400 O ( 1.00)
No symmetry found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
point group C_1 (1)
there are 1 classes
the character table:
E
A 1.00
the symmetry operations in each class:
E 1
Cartesian axes
site n. atom positions (alat units)
1 Ga tau( 1) = ( -0.4478680 -0.7525361 2.0370488
)
2 Ga tau( 2) = ( -0.4478680 0.0000000 2.0370488
)
3 Ga tau( 3) = ( -0.4478680 0.7525361 2.0370488
)
4 Ga tau( 4) = ( 5.6561320 -0.3762681 2.0370488
)
5 Ga tau( 5) = ( 5.6561320 0.3762681 2.0370488
)
6 Ga tau( 6) = ( 10.6950686 -0.7525361 0.5252749
)
7 Ga tau( 7) = ( 10.6950686 0.0000000 0.5252749
)
8 Ga tau( 8) = ( 10.6950686 0.7525361 0.5252749
)
9 Ga tau( 9) = ( 4.5910686 -0.3762681 0.5252749
)
10 Ga tau( 10) = ( 4.5910686 0.3762681 0.5252749
)
11 Ga tau( 11) = ( 2.8198252 -0.7525361 1.7551906
)
12 Ga tau( 12) = ( 2.8198252 0.0000000 1.7551906
)
13 Ga tau( 13) = ( 2.8198252 0.7525361 1.7551906
)
14 Ga tau( 14) = ( 8.9238252 -0.3762681 1.7551906
)
15 Ga tau( 15) = ( 8.9238252 0.3762681 1.7551906
)
16 Ga tau( 16) = ( 7.4273754 -0.7525361 0.8071330
)
17 Ga tau( 17) = ( 7.4273754 0.0000000 0.8071330
)
18 Ga tau( 18) = ( 7.4273754 0.7525361 0.8071330
)
19 Ga tau( 19) = ( 1.3233754 -0.3762681 0.8071330
)
20 Ga tau( 20) = ( 1.3233754 0.3762681 0.8071330
)
21 O tau( 21) = ( 1.8129924 -0.7525361 0.2792954
)
22 O tau( 22) = ( 1.8129924 0.0000000 0.2792954
)
23 O tau( 23) = ( 1.8129924 0.7525361 0.2792954
)
24 O tau( 24) = ( 7.9169924 -0.3762681 0.2792954
)
25 O tau( 25) = ( 7.9169924 0.3762681 0.2792954
)
26 O tau( 26) = ( 8.4342082 -0.7525361 2.2830282
)
27 O tau( 27) = ( 8.4342082 0.0000000 2.2830282
)
28 O tau( 28) = ( 8.4342082 0.7525361 2.2830282
)
29 O tau( 29) = ( 2.3302082 -0.3762681 2.2830282
)
30 O tau( 30) = ( 2.3302082 0.3762681 2.2830282
)
31 O tau( 31) = ( 5.5587406 -0.7525361 0.6482692
)
32 O tau( 32) = ( 5.5587406 0.0000000 0.6482692
)
33 O tau( 33) = ( 5.5587406 0.7525361 0.6482692
)
34 O tau( 34) = ( -0.5452594 -0.3762681 0.6482692
)
35 O tau( 35) = ( 11.6627406 -0.3762681 0.6482692
)
36 O tau( 36) = ( -0.5452594 0.3762681 0.6482692
)
37 O tau( 37) = ( 11.6627406 0.3762681 0.6482692
)
38 O tau( 38) = ( 4.6884600 -0.7525361 1.9140544
)
39 O tau( 39) = ( 4.6884600 0.0000000 1.9140544
)
40 O tau( 40) = ( 4.6884600 0.7525361 1.9140544
)
41 O tau( 41) = ( -1.4155400 -0.3762681 1.9140544
)
42 O tau( 42) = ( 10.7924600 -0.3762681 1.9140544
)
43 O tau( 43) = ( -1.4155400 0.3762681 1.9140544
)
44 O tau( 44) = ( 10.7924600 0.3762681 1.9140544
)
45 O tau( 45) = ( 9.2355449 -0.7525361 1.1248607
)
46 O tau( 46) = ( 9.2355449 0.0000000 1.1248607
)
47 O tau( 47) = ( 9.2355449 0.7525361 1.1248607
)
48 O tau( 48) = ( 3.1315449 -0.3762681 1.1248607
)
49 O tau( 49) = ( 3.1315449 0.3762681 1.1248607
)
50 O tau( 50) = ( 1.0116557 -0.7525361 1.4374629
)
51 O tau( 51) = ( 1.0116557 0.0000000 1.4374629
)
52 O tau( 52) = ( 1.0116557 0.7525361 1.4374629
)
53 O tau( 53) = ( 7.1156557 -0.3762681 1.4374629
)
54 O tau( 54) = ( 7.1156557 0.3762681 1.4374629
)
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Ga tau( 1) = ( 0.0335600 -3.0310000 4.4432900 )
2 Ga tau( 2) = ( 0.0335600 0.0000000 4.4432900 )
3 Ga tau( 3) = ( 0.0335600 3.0310000 4.4432900 )
4 Ga tau( 4) = ( 6.1375600 -1.5155000 4.4432900 )
5 Ga tau( 5) = ( 6.1375600 1.5155000 4.4432900 )
6 Ga tau( 6) = ( 10.8192100 -3.0310000 1.1457500 )
7 Ga tau( 7) = ( 10.8192100 0.0000000 1.1457500 )
8 Ga tau( 8) = ( 10.8192100 3.0310000 1.1457500 )
9 Ga tau( 9) = ( 4.7152100 -1.5155000 1.1457500 )
10 Ga tau( 10) = ( 4.7152100 1.5155000 1.1457500 )
11 Ga tau( 11) = ( 3.2346400 -3.0310000 3.8284900 )
12 Ga tau( 12) = ( 3.2346400 0.0000000 3.8284900 )
13 Ga tau( 13) = ( 3.2346400 3.0310000 3.8284900 )
14 Ga tau( 14) = ( 9.3386400 -1.5155000 3.8284900 )
15 Ga tau( 15) = ( 9.3386400 1.5155000 3.8284900 )
16 Ga tau( 16) = ( 7.6181300 -3.0310000 1.7605500 )
17 Ga tau( 17) = ( 7.6181300 0.0000000 1.7605500 )
18 Ga tau( 18) = ( 7.6181300 3.0310000 1.7605500 )
19 Ga tau( 19) = ( 1.5141300 -1.5155000 1.7605500 )
20 Ga tau( 20) = ( 1.5141300 1.5155000 1.7605500 )
21 O tau( 21) = ( 1.8790000 -3.0310000 0.6092100 )
22 O tau( 22) = ( 1.8790000 0.0000000 0.6092100 )
23 O tau( 23) = ( 1.8790000 3.0310000 0.6092100 )
24 O tau( 24) = ( 7.9830000 -1.5155000 0.6092100 )
25 O tau( 25) = ( 7.9830000 1.5155000 0.6092100 )
26 O tau( 26) = ( 8.9737700 -3.0310000 4.9798300 )
27 O tau( 27) = ( 8.9737700 0.0000000 4.9798300 )
28 O tau( 28) = ( 8.9737700 3.0310000 4.9798300 )
29 O tau( 29) = ( 2.8697700 -1.5155000 4.9798300 )
30 O tau( 30) = ( 2.8697700 1.5155000 4.9798300 )
31 O tau( 31) = ( 5.7119500 -3.0310000 1.4140300 )
32 O tau( 32) = ( 5.7119500 0.0000000 1.4140300 )
33 O tau( 33) = ( 5.7119500 3.0310000 1.4140300 )
34 O tau( 34) = ( -0.3920500 -1.5155000 1.4140300 )
35 O tau( 35) = ( 11.8159500 -1.5155000 1.4140300 )
36 O tau( 36) = ( -0.3920500 1.5155000 1.4140300 )
37 O tau( 37) = ( 11.8159500 1.5155000 1.4140300 )
38 O tau( 38) = ( 5.1408200 -3.0310000 4.1750100 )
39 O tau( 39) = ( 5.1408200 0.0000000 4.1750100 )
40 O tau( 40) = ( 5.1408200 3.0310000 4.1750100 )
41 O tau( 41) = ( -0.9631800 -1.5155000 4.1750100 )
42 O tau( 42) = ( 11.2448200 -1.5155000 4.1750100 )
43 O tau( 43) = ( -0.9631800 1.5155000 4.1750100 )
44 O tau( 44) = ( 11.2448200 1.5155000 4.1750100 )
45 O tau( 45) = ( 9.5013900 -3.0310000 2.4535900 )
46 O tau( 46) = ( 9.5013900 0.0000000 2.4535900 )
47 O tau( 47) = ( 9.5013900 3.0310000 2.4535900 )
48 O tau( 48) = ( 3.3973900 -1.5155000 2.4535900 )
49 O tau( 49) = ( 3.3973900 1.5155000 2.4535900 )
50 O tau( 50) = ( 1.3513800 -3.0310000 3.1354500 )
51 O tau( 51) = ( 1.3513800 0.0000000 3.1354500 )
52 O tau( 52) = ( 1.3513800 3.0310000 3.1354500 )
53 O tau( 53) = ( 7.4553800 -1.5155000 3.1354500 )
54 O tau( 54) = ( 7.4553800 1.5155000 3.1354500 )
number of k points= 1 gaussian smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 266983 G-vectors FFT dimensions: ( 216, 54, 100)
Smooth grid: 55283 G-vectors FFT dimensions: ( 125, 32, 60)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 31.65 Mb ( 6915, 300)
NL pseudopotentials 66.69 Mb ( 6915, 632)
Each V/rho on FFT grid 17.80 Mb (1166400)
Each G-vector array 2.04 Mb ( 266983)
G-vector shells 1.05 Mb ( 137386)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 63.31 Mb ( 6915, 1200)
Each subspace H/S matrix 10.99 Mb (1200,1200)
Each <psi_i|beta_j> matrix 1.45 Mb ( 632, 300)
Arrays for rho mixing 177.98 Mb (1166400, 10)
The initial density is read from file :
/host/Qexpress/espresso-5.0.2/bin/ga203_nband/newband.save/charge-density.dat
starting charge 176.00000, renormalised to 464.00000
Starting wfc are 316 atomic wfcs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine rdiaghg (335):
S matrix not positive definite
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
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