[Pw_forum] error # 800
Masoud Nahali
masoudnahali at live.com
Tue May 18 22:45:42 CEST 2010
Dear Quantum Espresso Users
I have a simulation system with 72 Au atoms in a
slab form. My OS is Ubuntu and the used compiler is gfortran.
The k-points are 2*1*1.
Position of Atoms :
Cartesian axes
site n. atom positions (a_0 units)
1 Au tau( 1) = ( 0.0000000 0.0000000
0.0000000 )
2 Au tau( 2) = ( 0.1666180
0.1666180 0.0000000 )
3 Au tau( 3) = (
0.0000000 0.1666180 0.1666180 )
4 Au tau( 4) = ( 0.1666180 0.0000000
0.1666180 )
5 Au tau( 5) = ( 0.3332361
0.0000000 0.0000000 )
6 Au tau( 6) = (
0.4998541 0.1666180 0.0000000 )
7 Au tau( 7) = ( 0.3332361 0.1666180
0.1666180 )
8 Au tau( 8) = ( 0.4998541
0.0000000 0.1666180 )
9 Au tau( 9) = (
0.6664721 0.0000000 0.0000000 )
10 Au tau( 10) = ( 0.8330901 0.1666180
0.0000000 )
11 Au tau( 11) = ( 0.6664721
0.1666180 0.1666180 )
12 Au tau( 12) = (
0.8330901 0.0000000 0.1666180 )
13 Au tau( 13) = ( 0.0000000 0.3332361
0.0000000 )
14 Au tau( 14) = ( 0.1666180
0.4998541 0.0000000 )
15 Au tau( 15) = (
0.0000000 0.4998541 0.1666180 )
16 Au tau( 16) = ( 0.1666180 0.3332361
0.1666180 )
17 Au tau( 17) = ( 0.3332361
0.3332361 0.0000000 )
18 Au tau( 18) = (
0.4998541 0.4998541 0.0000000 )
19 Au tau( 19) = ( 0.3332361 0.4998541
0.1666180 )
20 Au tau( 20) = ( 0.4998541
0.3332361 0.1666180 )
21 Au tau( 21) = (
0.6664721 0.3332361 0.0000000 )
22 Au tau( 22) = ( 0.8330901 0.4998541
0.0000000 )
23 Au tau( 23) = ( 0.6664721
0.4998541 0.1666180 )
24 Au tau( 24) = (
0.8330901 0.3332361 0.1666180 )
25 Au tau( 25) = ( 0.0000000 0.6664721
0.0000000 )
26 Au tau( 26) = ( 0.1666180
0.8330901 0.0000000 )
27 Au tau( 27) = (
0.0000000 0.8330901 0.1666180 )
28 Au tau( 28) = ( 0.1666180 0.6664721
0.1666180 )
29 Pd tau( 29) = ( 0.3332361
0.6664721 0.0000000 )
30 Au tau( 30) = (
0.4998541 0.8330901 0.0000000 )
31 Au tau( 31) = ( 0.3332361 0.8330901
0.1666180 )
32 Au tau( 32) = ( 0.4998541
0.6664721 0.1666180 )
33 Pd tau( 33) = (
0.6664721 0.6664721 0.0000000 )
34 Au tau( 34) = ( 0.8330901 0.8330901
0.0000000 )
35 Au tau( 35) = ( 0.6664721
0.8330901 0.1666180 )
36 Au tau( 36) = (
0.8330901 0.6664721 0.1666180 )
37 Au tau( 37) = ( 0.0000000 0.0000000
0.3332361 )
38 Au tau( 38) = ( 0.1666180
0.1666180 0.3332361 )
39 Au tau( 39) = (
0.0000000 0.1666180 0.4998541 )
40 Au tau( 40) = ( 0.1666180 0.0000000
0.4998541 )
41 Au tau( 41) = ( 0.3332361
0.0000000 0.3332361 )
42 Au tau( 42) = (
0.4998541 0.1666180 0.3332361 )
43 Au tau( 43) = ( 0.3332361 0.1666180
0.4998541 )
44 Au tau( 44) = ( 0.4998541
0.0000000 0.4998541 )
45 Au tau( 45) = (
0.6664721 0.0000000 0.3332361 )
46 Au tau( 46) = ( 0.8330901 0.1666180
0.3332361 )
47 Au tau( 47) = ( 0.6664721
0.1666180 0.4998541 )
48 Au tau( 48) = (
0.8330901 0.0000000 0.4998541 )
49 Au tau( 49) = ( 0.0000000 0.3332361
0.3332361 )
50 Au tau( 50) = ( 0.1666180
0.4998541 0.3332361 )
51 Au tau( 51) = (
0.0000000 0.4998541 0.4998541 )
52 Au tau( 52) = ( 0.1666180 0.3332361
0.4998541 )
53 Au tau( 53) = ( 0.3332361
0.3332361 0.3332361 )
54 Au tau( 54) = (
0.4998541 0.4998541 0.3332361 )
55 Au tau( 55) = ( 0.3332361 0.4998541
0.4998541 )
56 Au tau( 56) = ( 0.4998541
0.3332361 0.4998541 )
57 Au tau( 57) = (
0.6664721 0.3332361 0.3332361 )
58 Au tau( 58) = ( 0.8330901 0.4998541
0.3332361 )
59 Au tau( 59) = ( 0.6664721
0.4998541 0.4998541 )
60 Au tau( 60) = (
0.8330901 0.3332361 0.4998541 )
61 Au tau( 61) = ( 0.0000000 0.6664721
0.3332361 )
62 Au tau( 62) = ( 0.1666180
0.8330901 0.3332361 )
63 Au tau( 63) = (
0.0000000 0.8330901 0.4998541 )
64 Au tau( 64) = ( 0.1666180 0.6664721
0.4998541 )
65 Au tau( 65) = ( 0.3332361
0.6664721 0.3332361 )
66 Au tau( 66) = (
0.4998541 0.8330901 0.3332361 )
67 Au tau( 67) = ( 0.3332361 0.8330901
0.4998541 )
68 Au tau( 68) = ( 0.4998541
0.6664721 0.4998541 )
69 Au tau( 69) = (
0.6664721 0.6664721 0.3332361 )
70 Au tau( 70) = ( 0.8330901 0.8330901
0.3332361 )
71 Au tau( 71) = ( 0.6664721
0.8330901 0.4998541 )
72 Au tau( 72) = (
0.8330901 0.6664721 0.4998541 )
Out put file :
number of k points= 4 gaussian
broad. (Ry)= 0.0100 ngauss = 1
cart.
coord. in units 2pi/a_0
k( 1) = ( 0.2500000 0.2500000
-0.2500000), wk = 0.5000000
k( 2) = ( -0.2500000 0.2500000 0.2500000), wk =
0.5000000
k( 3) = ( 0.2500000 0.2500000 -0.2500000),
wk = 0.5000000
k( 4) = ( -0.2500000 0.2500000
0.2500000), wk = 0.5000000
G cutoff = 4067.9500 (2173519 G-vectors) FFT grid:
(128,128,256)
G cutoff = 2169.5734 ( 846635 G-vectors) smooth
grid: ( 96, 96,192)
Largest allocated arrays est. size
(Mb) dimensions
Kohn-Sham Wavefunctions 765.64 Mb ( 105858, 474)
NL pseudopotentials 1511.89 Mb ( 105858, 936)
Each V/rho on FFT grid 128.00 Mb (4194304, 2)
Each G-vector array 16.58 Mb (2173519)
G-vector shells 0.06 Mb ( 7460)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions -1033.46 Mb ( 105858,1896)
Each subspace H/S matrix 54.85 Mb ( 1896,1896)
Each <psi_i|beta_j> matrix 6.77 Mb ( 936, 474)
Arrays for rho mixing 512.00 Mb (4194304, 8)
Check: negative/imaginary core charge= -0.000019 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.000220
Check:
negative starting charge=(component2): -0.000216
starting
charge 789.99136, renormalised to 790.00000
negative rho (up, down): 0.220E-03 0.216E-03
Starting
wfc are 642 atomic wfcs
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from cdiaghg : error # 800
diagonalization (ZHEGV*)
failed
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
I
have checked all of points in user guide except compiling of LAPACK ,
ATLAS.
Would you please help me about this error ?
Many Thanks
Masoud
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