[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
>
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>



-- 
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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