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<body class='hmmessage'><div dir='ltr'><br><br><div><div id="SkyDrivePlaceholder"></div><hr id="stopSpelling">From: vijaya65@hotmail.com<br>To: pw_users@pwscf.org<br>Subject: Error in routine cdiaghg (81): S matrix not positive definite<br>Date: Mon, 31 Dec 2012 04:24:43 +0000<br><br>
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<div dir="ltr">Hi<br>I am trying to run a relaxation calculation on a polymer crystal and get the following error message:<br><br> Program PWSCF v.5.0.1 starts on 30Dec2012 at 10:30:12 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL http://www.quantum-espresso.org", <br> in publications or presentations arising from this work. More details at<br> http://www.quantum-espresso.org/quote.php<br><br> Serial version<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br> Reading input from standard input<br> Found symmetry operation: I + ( -0.5000 -0.5000 0.0000)<br> This is a supercell, fractional translations are disabled<br><br> G-vector sticks info<br> --------------------<br> sticks: dense smooth PW G-vecs: dense smooth PW<br> Sum 3587 1913 597 63877 24887 4339<br><br><br><br> bravais-lattice index = 0<br> lattice parameter (alat) = 16.2138 a.u.<br> unit-cell volume = 727.7673 (a.u.)^3<br> number of atoms/cell = 24<br> number of atomic types = 3<br> number of electrons = 96.00<br> number of Kohn-Sham states= 48<br> kinetic-energy cutoff = 40.0000 Ry<br> charge density cutoff = 300.0000 Ry<br> convergence threshold = 1.0E-05<br> mixing beta = 0.9000<br> number of iterations used = 8 plain mixing<br> Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0)<br> EXX-fraction = 0.00<br> nstep = 50<br><br><br> celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000<br> celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000<br><br> crystal axes: (cart. coord. in units of alat)<br> a(1) = ( 1.000000 0.000000 0.000000 ) <br> a(2) = ( 0.000000 0.572259 0.000000 ) <br> a(3) = ( 0.000000 0.000000 0.298363 ) <br><br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br> b(1) = ( 1.000000 0.000000 0.000000 ) <br> b(2) = ( 0.000000 1.747459 0.000000 ) <br> b(3) = ( 0.000000 0.000000 3.351621 ) <br><br><br> PseudoPot. # 1 for C read from file:<br> /home/vijaya/espresso-5.0.1/pseudo/C.pbe-van_ak.UPF<br> MD5 check sum: 208ba58bdb8fe35738797ed1568e775a<br> Pseudo is Ultrasoft, Zval = 4.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 721 points, 4 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 1<br> l(4) = 1<br> Q(r) pseudized with 8 coefficients, rinner = 0.800 0.800 0.800<br><br><br> PseudoPot. # 2 for F read from file:<br> /home/vijaya/espresso-5.0.1/pseudo/F.pbe-n-van.UPF<br> MD5 check sum: 5af8ef079e3593d0ade90c3850d63ba5<br> Pseudo is Ultrasoft + core correction, Zval = 7.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 799 points, 6 beta functions with: <br> l(1) = 0<br> l(2) = 0<br> l(3) = 0<br> l(4) = 1<br> l(5) = 1<br> l(6) = 1<br> Q(r) pseudized with 6 coefficients, rinner = 1.200 1.200 1.200<br><br><br> PseudoPot. # 3 for H read from file:<br> /home/vijaya/espresso-5.0.1/pseudo/H.pbe-van_ak.UPF<br> MD5 check sum: 077eb6d537518a38cb46c6de387227b7<br> Pseudo is Ultrasoft, Zval = 1.0<br> Generated by new atomic code, or converted to UPF format<br> Using radial grid of 615 points, 1 beta functions with: <br> l(1) = 0<br> Q(r) pseudized with 8 coefficients, rinner = 0.800<br><br> atomic species valence mass pseudopotential<br> C 4.00 12.01100 C ( 1.00)<br> F 7.00 18.99800 F ( 1.00)<br> H 1.00 1.00794 H ( 1.00)<br><br> 2 Sym. Ops. (no inversion) found<br><br><br><br> Cartesian axes<br><br> site n. atom positions (alat units)<br> 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )<br> 2 C tau( 2) = ( 0.0000000 0.0995737 0.1491846 )<br> 3 C tau( 3) = ( 0.0000000 0.0000000 0.2983692 )<br> 4 C tau( 4) = ( 0.0000000 0.0995737 0.4475538 )<br> 5 F tau( 5) = ( 0.1260004 0.2031533 0.1491846 )<br> 6 F tau( 6) = ( -0.1260004 0.2031533 0.1491846 )<br> 7 F tau( 7) = ( 0.1260004 0.2031533 0.4475538 )<br> 8 F tau( 8) = ( -0.1260004 0.2031533 0.4475538 )<br> 9 H tau( 9) = ( 0.1050003 -0.0709606 0.0000000 )<br> 10 H tau( 10) = ( -0.1050003 -0.0709606 0.0000000 )<br> 11 H tau( 11) = ( 0.1050003 -0.0709606 0.2983692 )<br> 12 H tau( 12) = ( -0.1050003 -0.0709606 0.2983692 )<br> 13 C tau( 13) = ( 0.5000015 0.2861314 0.0000000 )<br> 14 C tau( 14) = ( 0.5000015 0.3857052 0.1491846 )<br> 15 C tau( 15) = ( 0.5000015 0.2861314 0.2983692 )<br> 16 C tau( 16) = ( 0.5000015 0.3857052 0.4475538 )<br> 17 F tau( 17) = ( 0.6260019 0.4892847 0.1491846 )<br> 18 F tau( 18) = ( 0.3740012 0.4892847 0.1491846 )<br> 19 F tau( 19) = ( 0.6260019 0.4892847 0.4475538 )<br> 20 F tau( 20) = ( 0.3740012 0.4892847 0.4475538 )<br> 21 H tau( 21) = ( 0.6050019 0.2151708 0.0000000 )<br> 22 H tau( 22) = ( 0.3950012 0.2151708 0.0000000 )<br> 23 H tau( 23) = ( 0.6050019 0.2151708 0.2983692 )<br> 24 H tau( 24) = ( 0.3950012 0.2151708 0.2983692 )<br><br> number of k points= 4<br> cart. coord. in units 2pi/alat<br> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000<br> k( 2) = ( 0.0000000 0.0000000 -1.6758103), wk = 0.5000000<br> k( 3) = ( 0.0000000 -0.8737296 0.0000000), wk = 0.5000000<br> k( 4) = ( 0.0000000 -0.8737296 -1.6758103), wk = 0.5000000<br><br> Dense grid: 63877 G-vectors FFT dimensions: ( 90, 54, 27)<br><br> Smooth grid: 24887 G-vectors FFT dimensions: ( 72, 40, 20)<br><br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 2.30 Mb ( 3144, 48)<br> NL pseudopotentials 8.06 Mb ( 3144, 168)<br> Each V/rho on FFT grid 2.00 Mb ( 131220)<br> Each G-vector array 0.49 Mb ( 63877)<br> G-vector shells 0.07 Mb ( 8822)<br> Largest temporary arrays est. size (Mb) dimensions<br> Each subspace H/S matrix 0.04 Mb ( 48, 48)<br> Each <psi_i|beta_j> matrix 0.12 Mb ( 168, 48)<br> Arrays for rho mixing 16.02 Mb ( 131220, 8)<br><br> Check: negative/imaginary core charge= -0.000001 0.000000<br><br> Initial potential from superposition of free atoms<br><br> starting charge 95.99960, renormalised to 96.00000<br> Starting wfc are 72 randomized atomic wfcs<br><br> total cpu time spent up to now is 9.6 secs<br><br> per-process dynamical memory: 41.3 Mb<br><br> Self-consistent Calculation<br><br> iteration # 1 ecut= 40.00 Ry beta=0.90<br> CG style diagonalization<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine cdiaghg (81):<br> S matrix not positive definite<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br><br>I have searched the forum but not found any solution to the problem. Does anyone know what is wrong in the input<br>that gives me this error?<br>Thanks<br>Vijaya<br><br>UNM<br> </div></div> </div></body>
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