[Pw_forum] error # 800

Wed May 19 08:56:55 CEST 2010

This question related to "cdiaghg" have been asked many times,
See in:
http://www.quantum-espresso.org/user_guide/node50.html#SECTION000111070000000000000

or previous archives of Pw_forum.

Good luck,

Linh

Masoud Nahali wrote:
> 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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