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 > > > > ------------------------------------------------------------------------ > Hotmail: Trusted email with Microsoft?s powerful SPAM protection. Sign > up now. <https://signup.live.com/signup.aspx?id=60969> > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- ----------------------------------------------------- Nguyen Ngoc Linh, PhD Student c/o: SISSA & CNR-INFM Democritos, via Beirut 2-4, 34014 Trieste (Italy) email: nnlinh at sissa.it phone: +39 04 03787 319 skype: ngoclinh84phys ----------------------------------------------------- "The physics is theoretical but the fun is real"
