[Pw_forum] Mn psuedopotential

[lata pandit]

Dear users, 


I tried to generate the PAW pseudopotential for Mn. Here i am attaching both input and output file. I am successfully generated Mn psuedopotential, but when i used this 
psuedo to calculate the energy of bulk Mn in FCC structure, I found 
following error in the output file.

Error in routine cdiaghg (16): 
S matrix not positive definite

I don't understand why did it come. Kindly give any suggestion or comments.

     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

     Parallel version (MPI), running on    12 processors
     R & G space division:  proc/nbgrp/npool/nimage =      12

     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
               file Mn.pbe-paw_kj.UPF: wavefunction(s)  4S renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a
 serial algorithm will be used


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          18      18      6                  177      177      34
     Max          19      19      7                  179     
 179      35
     Sum         223     223     73                 2133     2133     411



     bravais-lattice index     =            2
     lattice parameter (alat)  =       6.7997  a.u.
     unit-cell volume          =      78.5966 (a.u.)^3
     number of atoms/cell      =            1
     number of atomic
 types    =            1
     number of electrons       =         7.00
     number of Kohn-Sham states=            8
     kinetic-energy cutoff     =      35.0000  Ry
     charge density cutoff     =     140.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.2000
     number of iterations used
 =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1 4 3 4 0)
     EXX-fraction              =        0.00

     celldm(1)=   6.799672  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

  atomic species   valence    mass     pseudopotential
        Mn             7.00    54.93800     Mn( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Mn  tau(   1) = (   0.0000000   0.0000000   0.0000000  )

     number of k points=     2  Fermi-Dirac smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (  -0.2500000   0.2500000   0.2500000), wk =   0.5000000
        k(    2) = (   0.2500000  -0.2500000   0.7500000), wk =   1.5000000

     Dense  grid:     2133 G-vectors     FFT dimensions: (  20,  20,  20)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         0.00 Mb     (     20,    8)
        NL pseudopotentials             0.00 Mb     (     20,    6)
        Each V/rho on FFT grid          0.01 Mb     (    800)
        Each G-vector array             0.00 Mb     (    178)
        G-vector shells                 0.00 Mb     (     51)
     Largest temporary arrays     est. size (Mb)     dimensions
        Each subspace H/S matrix        0.00 Mb     (   8,   8)
        Each <psi_i|beta_j> matrix      0.00 Mb     (      6,    8)
        Arrays for rho mixing           0.10 Mb     (    800,   8)

     Initial potential from superposition of free atoms

     starting charge    6.99950, renormalised to    7.00000
     Starting wfc are    9 randomized atomic wfcs

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (16):
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



Thanking You
................................................................
Premlata Pandit 

Post Doctoral Fellow
IISER Bhopal  
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