[Pw_forum] Getting Error in nscf calculations

Manu Hegde mhegde at uwaterloo.ca
Wed Nov 26 19:44:37 CET 2014


Hello All,
My SCF calculation was fine and it converged in 23 iterations. But mu nscf
calculations (band structure), is showing the following error. Please have
a look.

Here is my input file,

 &CONTROL
                 calculation = 'nscf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/manu/espresso-5.1/bin/Ga2O3_bands/' ,
                  pseudo_dir = '/home/manu/espresso-5.1/pseudo/' ,
                      prefix = 'gallium' ,
                     disk_io = 'default' ,
                   verbosity = 'default' ,
 /
 &SYSTEM
                       ibrav = 13,
                           A = 12.208 ,
                           B = 3.031 ,
                           C = 5.751 ,
                       cosAB = 0 ,
                       cosAC = -0.23 ,
                       cosBC = 0 ,
                         nat = 20,
                        ntyp = 2,
                     ecutwfc = 70 ,
                     ecutrho = 800 ,
                        nbnd = 90,
                 occupations = 'smearing' ,
                     degauss = 0.001 ,
                    smearing = 'gaussian' ,
 /
 &ELECTRONS
            electron_maxstep = 200,
                    conv_thr = 5.D-12 ,
                 startingpot = 'file' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'TF' ,
                 mixing_beta = 0.5 ,
                 mixing_ndim = 10,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Ga   69.72300  Ga.pbe-n-van.UPF
    O   15.99400  O.pbe-van_ak.UPF
ATOMIC_POSITIONS crystal
   Ga      0.090500000    0.000000000    0.794600000    1  1  1
   Ga      0.909500000    0.000000000    0.205400000    1  1  1
   Ga      0.590500000    0.500000000    0.794600000    1  1  1
   Ga      0.409500000    0.500000000    0.205400000    1  1  1
   Ga      0.158600000    0.500000000    0.314000000    1  1  1
   Ga      0.841400000    0.500000000    0.686000000    1  1  1
   Ga      0.658600000    0.000000000    0.314000000    1  1  1
   Ga      0.341400000    0.000000000    0.686000000    1  1  1
    O      0.164500000    0.000000000    0.109800000    1  1  1
    O      0.835500000    0.000000000    0.890200000    1  1  1
    O      0.664500000    0.500000000    0.109800000    1  1  1
    O      0.335500000    0.500000000    0.890200000    1  1  1
    O      0.173300000    0.000000000    0.563200000    1  1  1
    O      0.826700000    0.000000000    0.436800000    1  1  1
    O      0.673300000    0.500000000    0.563200000    1  1  1
    O      0.326700000    0.500000000    0.436800000    1  1  1
    O      0.996000000    0.500000000    0.256600000    1  1  1
    O      0.004000000    0.500000000    0.743400000    1  1  1
    O      0.496000000    0.000000000    0.256600000    1  1  1
    O      0.504000000    0.000000000    0.747340000    1  1  1
K_POINTS crystal
6
   0.000000000    0.500000000    0.000000000      2.000000000
   0.500000000    0.500000000    0.000000000      2.000000000
   0.000000000    0.000000000    0.000000000      1.000000000
   0.000000000    0.000000000    0.500000000      1.000000000
   0.500000000    0.500000000    0.500000000      2.000000000
   0.000000000    0.500000000    0.500000000      2.000000000


Here is my output file,


     Program PWSCF v.5.1 starts on 26Nov2014 at 13:36:59

     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

     Parallel version (MPI), running on     1 processors
     Waiting for input...
     Reading input from standard input

     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

     Atomic positions and unit cell read from directory:
     /home/manu/espresso-5.1/bin/Ga2O3_bands/gallium.save/


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


     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        4645    1629    477               274229    56803    8851



     bravais-lattice index     =           13
     lattice parameter (alat)  =      23.0698  a.u.
     unit-cell volume          =     718.0264 (a.u.)^3
     number of atoms/cell      =           20
     number of atomic types    =            2
     number of electrons       =       176.00
     number of Kohn-Sham states=           90
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     800.0000  Ry
     Exchange-correlation      =  SLA  PW   PBE  PBE ( 1  4  3  4 0)

     celldm(1)=  23.069777  celldm(2)=   0.248280  celldm(3)=   0.471085
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   0.500000   0.000000  -0.235542 )
               a(2) = (   0.000000   0.248280   0.000000 )
               a(3) = (   0.500000   0.000000   0.235542 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000 -2.122761 )
               b(2) = ( -0.000000  4.027714  0.000000 )
               b(3) = (  1.000000 -0.000000  2.122761 )


     PseudoPot. # 1 for Ga read from file:
     /home/manu/espresso-5.1/pseudo/Ga.pbe-n-van.UPF
     MD5 check sum: c9a755f92899fce861e122f249cbad98
     Pseudo is Ultrasoft + core correction, Zval = 13.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  871 points,  6 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    1.000   1.000   1.000
                                                       1.000   1.000

     PseudoPot. # 2 for O  read from file:
     /home/manu/espresso-5.1/pseudo/O.pbe-van_ak.UPF
     MD5 check sum: b3bd5b423a8218f475a9b6107bb6a37c
     Pseudo is Ultrasoft, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  737 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


     atomic species   valence    mass     pseudopotential
        Ga            13.00    69.72300     Ga( 1.00)
        O              6.00    15.99400     O ( 1.00)

      2 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ga  tau(   1) = (   0.4425500   0.0000000   0.1658453
)
         2           Ga  tau(   2) = (   0.5574500   0.0000000  -0.1658453
)
         3           Ga  tau(   3) = (   0.6925500   0.1241399   0.0480742
)
         4           Ga  tau(   4) = (   0.3074500   0.1241399  -0.0480742
)
         5           Ga  tau(   5) = (   0.2363000   0.1241399   0.0366033
)
         6           Ga  tau(   6) = (   0.7637000   0.1241399  -0.0366033
)
         7           Ga  tau(   7) = (   0.4863000   0.0000000  -0.0811679
)
         8           Ga  tau(   8) = (   0.5137000   0.0000000   0.0811679
)
         9           O   tau(   9) = (   0.1371500   0.0000000  -0.0128842
)
        10           O   tau(  10) = (   0.8628500   0.0000000   0.0128842
)
        11           O   tau(  11) = (   0.3871500   0.1241399  -0.1306553
)
        12           O   tau(  12) = (   0.6128500   0.1241399   0.1306553
)
        13           O   tau(  13) = (   0.3682500   0.0000000   0.0918379
)
        14           O   tau(  14) = (   0.6317500   0.0000000  -0.0918379
)
        15           O   tau(  15) = (   0.6182500   0.1241399  -0.0259332
)
        16           O   tau(  16) = (   0.3817500   0.1241399   0.0259332
)
        17           O   tau(  17) = (   0.6263000   0.1241399  -0.1741600
)
        18           O   tau(  18) = (   0.3737000   0.1241399   0.1741600
)
        19           O   tau(  19) = (   0.3763000   0.0000000  -0.0563888
)
        20           O   tau(  20) = (   0.6256700   0.0000000   0.0573169
)

     number of k points=     9  gaussian smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   2.0138568   0.0000000), wk =   0.4000000
        k(    2) = (   0.5000000   2.0138568  -1.0613806), wk =   0.2000000
        k(    3) = (   0.0000000   0.0000000   0.0000000), wk =   0.2000000
        k(    4) = (   0.5000000   0.0000000   1.0613806), wk =   0.1000000
        k(    5) = (   1.0000000   2.0138568   0.0000000), wk =   0.4000000
        k(    6) = (   0.5000000   2.0138568   1.0613806), wk =   0.2000000
        k(    7) = (   0.5000000  -2.0138568   1.0613806), wk =   0.2000000
        k(    8) = (   0.5000000   0.0000000  -1.0613806), wk =   0.1000000
        k(    9) = (   0.5000000  -2.0138568  -1.0613806), wk =   0.2000000

     Dense  grid:   274229 G-vectors     FFT dimensions: ( 120,  54, 120)

     Smooth grid:    56803 G-vectors     FFT dimensions: (  72,  32,  72)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         9.77 Mb     (    7116,   90)
        NL pseudopotentials            26.06 Mb     (    7116,  240)
        Each V/rho on FFT grid         11.87 Mb     (  777600)
        Each G-vector array             2.09 Mb     (  274229)
        G-vector shells                 0.28 Mb     (   36072)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        39.09 Mb     (    7116,  360)
        Each subspace H/S matrix        1.98 Mb     (     360,  360)
        Each <psi_i|beta_j> matrix      0.33 Mb     (     240,   90)

     The potential is recalculated from file :
     /home/manu/espresso-5.1/bin/Ga2O3_bands/gallium.save/charge-density.dat

     Starting wfc are  120 atomic wfcs

     Band Structure Calculation
     Davidson diagonalization with overlap

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine cdiaghg (497):
     S matrix not positive definite
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

Thanks,

Manu
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