[Pw_forum] FW: Error in routine cdiaghg (81): S matrix not positive definite

vijaya subramanian vijaya65 at hotmail.com
Mon Dec 31 05:27:01 CET 2012



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
     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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