[Pw_forum] FW: Error in routine cdiaghg (81): S matrix not positive definite
Bramha Pandey
pandey.bramha at gmail.com
Mon Dec 31 06:16:19 CET 2012
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.
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