On Sun, Dec 30, 2012 at 8:27 PM, vijaya subramanian <vijaya65 at hotmail.com>wrote:
> > > ------------------------------ > From: vijaya65 at hotmail.com > To: pw_users at pwscf.org > Subject: Error in routine cdiaghg (81): S matrix not positive definite > Date: Mon, 31 Dec 2012 04:24:43 +0000 > > Hi > I am trying to run a relaxation calculation on a polymer crystal and get > the following error message: > > Program PWSCF v.5.0.1 starts on 30Dec2012 at 10:30:12 > > 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 > Found symmetry operation: I + ( -0.5000 -0.5000 0.0000) > This is a supercell, fractional translations are disabled > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 3587 1913 597 63877 24887 4339 > > > > bravais-lattice index = 0 > lattice parameter (alat) = 16.2138 a.u. > unit-cell volume = 727.7673 (a.u.)^3 > number of atoms/cell = 24 > number of atomic types = 3 > number of electrons = 96.00 > number of Kohn-Sham states= 48 > kinetic-energy cutoff = 40.0000 Ry > charge density cutoff = 300.0000 Ry > convergence threshold = 1.0E-05 > mixing beta = 0.9000 > number of iterations used = 8 plain mixing > Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0) > EXX-fraction = 0.00 > nstep = 50 > > > celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 > > crystal axes: (cart. coord. in units of alat) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( 0.000000 0.572259 0.000000 ) > a(3) = ( 0.000000 0.000000 0.298363 ) > > reciprocal axes: (cart. coord. in units 2 pi/alat) > b(1) = ( 1.000000 0.000000 0.000000 ) > b(2) = ( 0.000000 1.747459 0.000000 ) > b(3) = ( 0.000000 0.000000 3.351621 ) > > > PseudoPot. # 1 for C read from file: > /home/vijaya/espresso-5.0.1/pseudo/C.pbe-van_ak.UPF > MD5 check sum: 208ba58bdb8fe35738797ed1568e775a > Pseudo is Ultrasoft, Zval = 4.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 721 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 > > > PseudoPot. # 2 for F read from file: > /home/vijaya/espresso-5.0.1/pseudo/F.pbe-n-van.UPF > MD5 check sum: 5af8ef079e3593d0ade90c3850d63ba5 > Pseudo is Ultrasoft + core correction, Zval = 7.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 799 points, 6 beta functions with: > l(1) = 0 > l(2) = 0 > l(3) = 0 > l(4) = 1 > l(5) = 1 > l(6) = 1 > Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 > 1.200 > > > PseudoPot. # 3 for H read from file: > /home/vijaya/espresso-5.0.1/pseudo/H.pbe-van_ak.UPF > MD5 check sum: 077eb6d537518a38cb46c6de387227b7 > Pseudo is Ultrasoft, Zval = 1.0 > Generated by new atomic code, or converted to UPF format > Using radial grid of 615 points, 1 beta functions with: > l(1) = 0 > Q(r) pseudized with 8 coefficients, rinner = 0.800 > > atomic species valence mass pseudopotential > C 4.00 12.01100 C ( 1.00) > F 7.00 18.99800 F ( 1.00) > H 1.00 1.00794 H ( 1.00) > > 2 Sym. Ops. (no inversion) found > > > > Cartesian axes > > site n. atom positions (alat units) > 1 C tau( 1) = ( 0.0000000 0.0000000 > 0.0000000 ) > 2 C tau( 2) = ( 0.0000000 0.0995737 > 0.1491846 ) > 3 C tau( 3) = ( 0.0000000 0.0000000 > 0.2983692 ) > 4 C tau( 4) = ( 0.0000000 0.0995737 > 0.4475538 ) > 5 F tau( 5) = ( 0.1260004 0.2031533 > 0.1491846 ) > 6 F tau( 6) = ( -0.1260004 0.2031533 > 0.1491846 ) > 7 F tau( 7) = ( 0.1260004 0.2031533 > 0.4475538 ) > 8 F tau( 8) = ( -0.1260004 0.2031533 > 0.4475538 ) > 9 H tau( 9) = ( 0.1050003 -0.0709606 > 0.0000000 ) > 10 H tau( 10) = ( -0.1050003 -0.0709606 > 0.0000000 ) > 11 H tau( 11) = ( 0.1050003 -0.0709606 > 0.2983692 ) > 12 H tau( 12) = ( -0.1050003 -0.0709606 > 0.2983692 ) > 13 C tau( 13) = ( 0.5000015 0.2861314 > 0.0000000 ) > 14 C tau( 14) = ( 0.5000015 0.3857052 > 0.1491846 ) > 15 C tau( 15) = ( 0.5000015 0.2861314 > 0.2983692 ) > 16 C tau( 16) = ( 0.5000015 0.3857052 > 0.4475538 ) > 17 F tau( 17) = ( 0.6260019 0.4892847 > 0.1491846 ) > 18 F tau( 18) = ( 0.3740012 0.4892847 > 0.1491846 ) > 19 F tau( 19) = ( 0.6260019 0.4892847 > 0.4475538 ) > 20 F tau( 20) = ( 0.3740012 0.4892847 > 0.4475538 ) > 21 H tau( 21) = ( 0.6050019 0.2151708 > 0.0000000 ) > 22 H tau( 22) = ( 0.3950012 0.2151708 > 0.0000000 ) > 23 H tau( 23) = ( 0.6050019 0.2151708 > 0.2983692 ) > 24 H tau( 24) = ( 0.3950012 0.2151708 > 0.2983692 ) > > number of k points= 4 > cart. coord. in units 2pi/alat > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000 > k( 2) = ( 0.0000000 0.0000000 -1.6758103), wk = 0.5000000 > k( 3) = ( 0.0000000 -0.8737296 0.0000000), wk = 0.5000000 > k( 4) = ( 0.0000000 -0.8737296 -1.6758103), wk = 0.5000000 > > Dense grid: 63877 G-vectors FFT dimensions: ( 90, 54, 27) > > Smooth grid: 24887 G-vectors FFT dimensions: ( 72, 40, 20) > > Largest allocated arrays est. size (Mb) dimensions > Kohn-Sham Wavefunctions 2.30 Mb ( 3144, 48) > NL pseudopotentials 8.06 Mb ( 3144, 168) > Each V/rho on FFT grid 2.00 Mb ( 131220) > Each G-vector array 0.49 Mb ( 63877) > G-vector shells 0.07 Mb ( 8822) > Largest temporary arrays est. size (Mb) dimensions > Each subspace H/S matrix 0.04 Mb ( 48, 48) > Each <psi_i|beta_j> matrix 0.12 Mb ( 168, 48) > Arrays for rho mixing 16.02 Mb ( 131220, 8) > > Check: negative/imaginary core charge= -0.000001 0.000000 > > Initial potential from superposition of free atoms > > starting charge 95.99960, renormalised to 96.00000 > Starting wfc are 72 randomized atomic wfcs > > total cpu time spent up to now is 9.6 secs > > per-process dynamical memory: 41.3 Mb > > Self-consistent Calculation > > iteration # 1 ecut= 40.00 Ry beta=0.90 > you can try with default value of beta=0.7 then see what happens. > CG style diagonalization > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine cdiaghg (81): > S matrix not positive definite > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > > I have searched the forum but not found any solution to the problem. Does > anyone know what is wrong in the input > that gives me this error? > Thanks > Vijaya > > UNM > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/cd383db4/attachment.html
