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Dear Quantum Espresso Users<br><br>I have a simulation system with 72 Au atoms in a
slab form. My OS is Ubuntu and the used compiler is gfortran.<br>
The k-points are 2*1*1.<br>Position of Atoms :<br>Cartesian axes<br><br>
site n. atom positions (a_0 units)<br>
<i> 1 Au tau( 1) = ( 0.0000000 0.0000000
0.0000000 )<br> 2 Au tau( 2) = ( 0.1666180
0.1666180 0.0000000 )<br> 3 Au tau( 3) = (
0.0000000 0.1666180 0.1666180 )<br>
4 Au tau( 4) = ( 0.1666180 0.0000000
0.1666180 )<br> 5 Au tau( 5) = ( 0.3332361
0.0000000 0.0000000 )<br> 6 Au tau( 6) = (
0.4998541 0.1666180 0.0000000 )<br>
7 Au tau( 7) = ( 0.3332361 0.1666180
0.1666180 )<br> 8 Au tau( 8) = ( 0.4998541
0.0000000 0.1666180 )<br> 9 Au tau( 9) = (
0.6664721 0.0000000 0.0000000 )<br>
10 Au tau( 10) = ( 0.8330901 0.1666180
0.0000000 )<br> 11 Au tau( 11) = ( 0.6664721
0.1666180 0.1666180 )<br> 12 Au tau( 12) = (
0.8330901 0.0000000 0.1666180 )<br>
13 Au tau( 13) = ( 0.0000000 0.3332361
0.0000000 )<br> 14 Au tau( 14) = ( 0.1666180
0.4998541 0.0000000 )<br> 15 Au tau( 15) = (
0.0000000 0.4998541 0.1666180 )<br>
16 Au tau( 16) = ( 0.1666180 0.3332361
0.1666180 )<br> 17 Au tau( 17) = ( 0.3332361
0.3332361 0.0000000 )<br> 18 Au tau( 18) = (
0.4998541 0.4998541 0.0000000 )<br>
19 Au tau( 19) = ( 0.3332361 0.4998541
0.1666180 )<br> 20 Au tau( 20) = ( 0.4998541
0.3332361 0.1666180 )<br> 21 Au tau( 21) = (
0.6664721 0.3332361 0.0000000 )<br>
22 Au tau( 22) = ( 0.8330901 0.4998541
0.0000000 )<br> 23 Au tau( 23) = ( 0.6664721
0.4998541 0.1666180 )<br> 24 Au tau( 24) = (
0.8330901 0.3332361 0.1666180 )<br>
25 Au tau( 25) = ( 0.0000000 0.6664721
0.0000000 )<br> 26 Au tau( 26) = ( 0.1666180
0.8330901 0.0000000 )<br> 27 Au tau( 27) = (
0.0000000 0.8330901 0.1666180 )<br>
28 Au tau( 28) = ( 0.1666180 0.6664721
0.1666180 )<br> 29 Pd tau( 29) = ( 0.3332361
0.6664721 0.0000000 )<br> 30 Au tau( 30) = (
0.4998541 0.8330901 0.0000000 )<br>
31 Au tau( 31) = ( 0.3332361 0.8330901
0.1666180 )<br> 32 Au tau( 32) = ( 0.4998541
0.6664721 0.1666180 )<br> 33 Pd tau( 33) = (
0.6664721 0.6664721 0.0000000 )<br>
34 Au tau( 34) = ( 0.8330901 0.8330901
0.0000000 )<br> 35 Au tau( 35) = ( 0.6664721
0.8330901 0.1666180 )<br> 36 Au tau( 36) = (
0.8330901 0.6664721 0.1666180 )<br>
37 Au tau( 37) = ( 0.0000000 0.0000000
0.3332361 )<br> 38 Au tau( 38) = ( 0.1666180
0.1666180 0.3332361 )<br> 39 Au tau( 39) = (
0.0000000 0.1666180 0.4998541 )<br>
40 Au tau( 40) = ( 0.1666180 0.0000000
0.4998541 )<br> 41 Au tau( 41) = ( 0.3332361
0.0000000 0.3332361 )<br> 42 Au tau( 42) = (
0.4998541 0.1666180 0.3332361 )<br>
43 Au tau( 43) = ( 0.3332361 0.1666180
0.4998541 )<br> 44 Au tau( 44) = ( 0.4998541
0.0000000 0.4998541 )<br> 45 Au tau( 45) = (
0.6664721 0.0000000 0.3332361 )<br>
46 Au tau( 46) = ( 0.8330901 0.1666180
0.3332361 )<br> 47 Au tau( 47) = ( 0.6664721
0.1666180 0.4998541 )<br> 48 Au tau( 48) = (
0.8330901 0.0000000 0.4998541 )<br>
49 Au tau( 49) = ( 0.0000000 0.3332361
0.3332361 )<br> 50 Au tau( 50) = ( 0.1666180
0.4998541 0.3332361 )<br> 51 Au tau( 51) = (
0.0000000 0.4998541 0.4998541 )<br>
52 Au tau( 52) = ( 0.1666180 0.3332361
0.4998541 )<br> 53 Au tau( 53) = ( 0.3332361
0.3332361 0.3332361 )<br> 54 Au tau( 54) = (
0.4998541 0.4998541 0.3332361 )<br>
55 Au tau( 55) = ( 0.3332361 0.4998541
0.4998541 )<br> 56 Au tau( 56) = ( 0.4998541
0.3332361 0.4998541 )<br> 57 Au tau( 57) = (
0.6664721 0.3332361 0.3332361 )<br>
58 Au tau( 58) = ( 0.8330901 0.4998541
0.3332361 )<br> 59 Au tau( 59) = ( 0.6664721
0.4998541 0.4998541 )<br> 60 Au tau( 60) = (
0.8330901 0.3332361 0.4998541 )<br>
61 Au tau( 61) = ( 0.0000000 0.6664721
0.3332361 )<br> 62 Au tau( 62) = ( 0.1666180
0.8330901 0.3332361 )<br> 63 Au tau( 63) = (
0.0000000 0.8330901 0.4998541 )<br>
64 Au tau( 64) = ( 0.1666180 0.6664721
0.4998541 )<br> 65 Au tau( 65) = ( 0.3332361
0.6664721 0.3332361 )<br> 66 Au tau( 66) = (
0.4998541 0.8330901 0.3332361 )<br>
67 Au tau( 67) = ( 0.3332361 0.8330901
0.4998541 )<br> 68 Au tau( 68) = ( 0.4998541
0.6664721 0.4998541 )<br> 69 Au tau( 69) = (
0.6664721 0.6664721 0.3332361 )<br>
70 Au tau( 70) = ( 0.8330901 0.8330901
0.3332361 )<br> 71 Au tau( 71) = ( 0.6664721
0.8330901 0.4998541 )<br> 72 Au tau( 72) = (
0.8330901 0.6664721 0.4998541 )</i><br>
<br><br>Out put file :<br><br><i>number of k points= 4 gaussian
broad. (Ry)= 0.0100 ngauss = 1<br> cart.
coord. in units 2pi/a_0<br> k( 1) = ( 0.2500000 0.2500000
-0.2500000), wk = 0.5000000<br>
k( 2) = ( -0.2500000 0.2500000 0.2500000), wk =
0.5000000<br> k( 3) = ( 0.2500000 0.2500000 -0.2500000),
wk = 0.5000000<br> k( 4) = ( -0.2500000 0.2500000
0.2500000), wk = 0.5000000<br>
<br> G cutoff = 4067.9500 (2173519 G-vectors) FFT grid:
(128,128,256)<br> G cutoff = 2169.5734 ( 846635 G-vectors) smooth
grid: ( 96, 96,192)<br><br> Largest allocated arrays est. size
(Mb) dimensions<br>
Kohn-Sham Wavefunctions 765.64 Mb ( 105858, 474)<br>
NL pseudopotentials 1511.89 Mb ( 105858, 936)<br>
Each V/rho on FFT grid 128.00 Mb (4194304, 2)<br>
Each G-vector array 16.58 Mb (2173519)<br>
G-vector shells 0.06 Mb ( 7460)<br>
Largest temporary arrays est. size (Mb) dimensions<br>
Auxiliary wavefunctions -1033.46 Mb ( 105858,1896)<br>
Each subspace H/S matrix 54.85 Mb ( 1896,1896)<br>
Each <psi_i|beta_j> matrix 6.77 Mb ( 936, 474)<br>
Arrays for rho mixing 512.00 Mb (4194304, 8)<br><br>
Check: negative/imaginary core charge= -0.000019 0.000000<br>
<br> Initial potential from superposition of free atoms<br>
Check: negative starting charge=(component1): -0.000220<br> Check:
negative starting charge=(component2): -0.000216<br><br> starting
charge 789.99136, renormalised to 790.00000<br>
<br> negative rho (up, down): 0.220E-03 0.216E-03<br> Starting
wfc are 642 atomic wfcs<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%<br>
from cdiaghg : error # 800<br> diagonalization (ZHEGV*)
failed<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%<br> stopping ...</i><br> <br><br>I
have checked all of points in user guide except compiling of LAPACK ,
ATLAS.<br><br>Would you please help me about this error ?<br><br>Many Thanks<br>Masoud<br><br><font style="" color="#888888"><br></font> <br /><hr />Hotmail: Trusted email with Microsoft’s powerful SPAM protection. <a href='https://signup.live.com/signup.aspx?id=60969' target='_new'>Sign up now.</a></body>
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