[Pw_forum] "charge is wrong" error

Aihua Zhang zah7903 at gmail.com
Tue Mar 3 10:19:22 CET 2009


Dear Baris,

Thank you! Yes, I tried but it doesn't work. I tried also different smearing
method, different smearing width, spin-polarization, and many others. In the
end, I find a more bizarre thing. It works with only bottom layer of Rh (2
atoms), bottom 2 layers (4 atoms), 3 layers and 4 layers, and finally
crashes for 5 layers (10 atoms). Now I suspect that something is wrong with
the computing environment settings. What a hard computing life.

Best,

Zhang

On Tue, Mar 3, 2009 at 4:54 PM, O. Baris Malcioglu <
baris.malcioglu at gmail.com> wrote:

> Dear Zhang,
>
> Did you try increasing ecutrho? (you can start with smt. like 400 Ry.
> in your case).
>
> In my experience this kind of errors might also result from US PPs
> having "slightly exotic" projectors. Sometimes the above trick helps.
>
> Best,
> Baris
> SISSA
> - Show quoted text -
>
> On Mon, Mar 2, 2009 at 2:49 PM, Aihua Zhang <zah7903 at gmail.com> wrote:
> > Unfortunately, the problem seems not due to insufficient number of bands.
> > The number of total electrons is 96 and I increased nbnd to 78, and the
> > error still occurs. As it occurs during the first step of SCF, I don't
> think
> > the tags in &ions have an effect. Here is the output file. Please have a
> > kind look. Thanks.
> >
> >
> ------------------------------------------------------------------------------------------
> >
> >      Program PWSCF     v.4.0.4  starts ...
> >      Today is  2Mar2009 at 21:26:47
> >
> >      Parallel version (MPI)
> >
> >      Number of processors in use:       8
> >      R & G space division:  proc/pool =    8
> >
> >      For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or
> PAW
> >
> >      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
> >
> >      Iterative solution of the eigenvalue problem
> >
> >      a parallel distributed memory algorithm will be used,
> >      eigenstates matrixes will be distributed block like on
> >      ortho sub-group =    2*   2 procs
> >
> >
> >      Planes per process (thick) : nr3 =324 npp =  41 ncplane = 2025
> >      Planes per process (smooth): nr3s=240 npps=  30 ncplanes=  900
> >
> >      Proc/  planes cols     G    planes cols    G      columns  G
> >      Pool       (dense grid)       (smooth grid)      (wavefct grid)
> >        1     41    161    34713   30     85    13519     27     2217
> >        2     41    161    34699   30     85    13533     25     2211
> >        3     41    161    34695   30     86    13506     27     2217
> >        4     41    162    34702   30     85    13511     27     2219
> >        5     40    161    34695   30     85    13501     27     2219
> >        6     40    161    34695   30     85    13497     27     2215
> >        7     40    161    34693   30     85    13503     27     2217
> >        8     40    161    34695   30     85    13499     26     2210
> >      tot    324   1289   277587  240    681   108069    213    17725
> >
> >
> >
> >      bravais-lattice index     =            6
> >      lattice parameter (a_0)   =       7.3400  a.u.
> >      unit-cell volume          =    3163.5752 (a.u.)^3
> >      number of atoms/cell      =           11
> >      number of atomic types    =            2
> >      number of electrons       =        96.00
> >      number of Kohn-Sham states=           78
> >      kinetic-energy cutoff     =      40.0000  Ry
> >      charge density cutoff     =     300.0000  Ry
> >      convergence threshold     =      1.0E-08
> >      mixing beta               =       0.7000
> >      number of iterations used =            8  plain     mixing
> >      Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
> >      nstep                     =           50
> >
> >
> >      celldm(1)=   7.340000  celldm(2)=   0.000000  celldm(3)=   8.000000
> >      celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
> >
> >      crystal axes: (cart. coord. in units of a_0)
> >                a(1) = (  1.000000  0.000000  0.000000 )
> >                a(2) = (  0.000000  1.000000  0.000000 )
> >                a(3) = (  0.000000  0.000000  8.000000 )
> >
> >      reciprocal axes: (cart. coord. in units 2 pi/a_0)
> >                b(1) = (  1.000000  0.000000  0.000000 )
> >                b(2) = (  0.000000  1.000000  0.000000 )
> >                b(3) = (  0.000000  0.000000  0.125000 )
> >
> >
> >      PseudoPot. # 1 for Rh read from file Rh.pbe-rrkjus.UPF
> >      Pseudo is Ultrasoft, Zval =  9.0
> >      Generated by new atomic code, or converted to UPF format
> >      Using radial grid of 1191 points,  3 beta functions with:
> >                 l(1) =   1
> >                 l(2) =   2
> >                 l(3) =   2
> >      Q(r) pseudized with 0 coefficients
> >
> >
> >      PseudoPot. # 2 for O  read from file O.pbe-rrkjus.UPF
> >      Pseudo is Ultrasoft, Zval =  6.0
> >      Generated by new atomic code, or converted to UPF format
> >      Using radial grid of 1269 points,  4 beta functions with:
> >                 l(1) =   0
> >                 l(2) =   0
> >                 l(3) =   1
> >                 l(4) =   1
> >      Q(r) pseudized with 0 coefficients
> >
> >
> >      atomic species   valence    mass     pseudopotential
> >         Rh             9.00   102.90550     Rh( 1.00)
> >         O              6.00    15.99940     O ( 1.00)
> >
> >       8 Sym.Ops. (no inversion)
> >
> >                                     s                        frac. trans.
> >
> >       isym =  1     identity
> >
> >  cryst.   s( 1) = (     1          0          0      )
> >                   (     0          1          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000  1.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >       isym =  2     180 deg rotation - cart. axis [0,0,1]
> >
> >  cryst.   s( 2) = (    -1          0          0      )
> >                   (     0         -1          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000 -1.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >       isym =  3      90 deg rotation - cart. axis [0,0,-1]
> >
> >  cryst.   s( 3) = (     0         -1          0      )
> >                   (     1          0          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 3) = (  0.0000000  1.0000000  0.0000000 )
> >                   ( -1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >       isym =  4      90 deg rotation - cart. axis [0,0,1]
> >
> >  cryst.   s( 4) = (     0          1          0      )
> >                   (    -1          0          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 4) = (  0.0000000 -1.0000000  0.0000000 )
> >                   (  1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >       isym =  5     inv. 180 deg rotation - cart. axis [0,1,0]
> >
> >  cryst.   s( 5) = (     1          0          0      )
> >                   (     0         -1          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 5) = (  1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000 -1.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >       isym =  6     inv. 180 deg rotation - cart. axis [1,0,0]
> >
> >  cryst.   s( 6) = (    -1          0          0      )
> >                   (     0          1          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 6) = ( -1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000  1.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >       isym =  7     inv. 180 deg rotation - cart. axis [1,1,0]
> >
> >  cryst.   s( 7) = (     0         -1          0      )
> >                   (    -1          0          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 7) = (  0.0000000 -1.0000000  0.0000000 )
> >                   ( -1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >       isym =  8     inv. 180 deg rotation - cart. axis [1,-1,0]
> >
> >  cryst.   s( 8) = (     0          1          0      )
> >                   (     1          0          0      )
> >                   (     0          0          1      )
> >
> >  cart.    s( 8) = (  0.0000000  1.0000000  0.0000000 )
> >                   (  1.0000000  0.0000000  0.0000000 )
> >                   (  0.0000000  0.0000000  1.0000000 )
> >
> >
> >      point group C_4v (4mm)
> >      there are  5 classes
> >      the character table:
> >
> >        E     2C4   C2    2s_v  2s_d
> > A_1    1.00  1.00  1.00  1.00  1.00
> > A_2    1.00  1.00  1.00 -1.00 -1.00
> > B_1    1.00 -1.00  1.00  1.00 -1.00
> > B_2    1.00 -1.00  1.00 -1.00  1.00
> > E      2.00  0.00 -2.00  0.00  0.00
> >
> >      the symmetry operations in each class:
> >      E        1
> >      C2       2
> >      2C4      3    4
> >      2s_v     5    6
> >      2s_d     7    8
> >
> >    Cartesian axes
> >
> >      site n.     atom                  positions (a_0 units)
> >          1           Rh  tau(  1) = (   0.0000000   0.0000000
> 0.0000000  )
> >          2           Rh  tau(  2) = (   0.5000000   0.5000000
> 0.0000000  )
> >          3           Rh  tau(  3) = (   0.5000000   0.0000000
> 0.5000000  )
> >          4           Rh  tau(  4) = (   0.0000000   0.5000000
> 0.5000000  )
> >          5           Rh  tau(  5) = (   0.0000000   0.0000000
> 1.0000000  )
> >          6           Rh  tau(  6) = (   0.5000000   0.5000000
> 1.0000000  )
> >          7           Rh  tau(  7) = (   0.5000000   0.0000000
> 1.5000000  )
> >          8           Rh  tau(  8) = (   0.0000000   0.5000000
> 1.5000000  )
> >          9           Rh  tau(  9) = (   0.0000000   0.0000000
> 2.0000000  )
> >         10           Rh  tau( 10) = (   0.5000000   0.5000000
> 2.0000000  )
> >         11           O   tau( 11) = (   0.5000000   0.5000000
> 2.5177112  )
> >
> >    Crystallographic axes
> >
> >      site n.     atom                  positions (cryst. coord.)
> >          1           Rh  tau(  1) = (  0.0000000  0.0000000  0.0000000  )
> >          2           Rh  tau(  2) = (  0.5000000  0.5000000  0.0000000  )
> >          3           Rh  tau(  3) = (  0.5000000  0.0000000  0.0625000  )
> >          4           Rh  tau(  4) = (  0.0000000  0.5000000  0.0625000  )
> >          5           Rh  tau(  5) = (  0.0000000  0.0000000  0.1250000  )
> >          6           Rh  tau(  6) = (  0.5000000  0.5000000  0.1250000  )
> >          7           Rh  tau(  7) = (  0.5000000  0.0000000  0.1875000  )
> >          8           Rh  tau(  8) = (  0.0000000  0.5000000  0.1875000  )
> >          9           Rh  tau(  9) = (  0.0000000  0.0000000  0.2500000  )
> >         10           Rh  tau( 10) = (  0.5000000  0.5000000  0.2500000  )
> >         11           O   tau( 11) = (  0.5000000  0.5000000  0.3147139  )
> >
> >      number of k points=   10  gaussian broad. (Ry)=  0.0200     ngauss =
> > 1
> >                        cart. coord. in units 2pi/a_0
> >         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =
> 0.0555556
> >         k(    2) = (   0.0000000   0.1666667   0.0000000), wk =
> 0.2222222
> >         k(    3) = (   0.0000000   0.3333333   0.0000000), wk =
> 0.2222222
> >         k(    4) = (   0.0000000  -0.5000000   0.0000000), wk =
> 0.1111111
> >         k(    5) = (   0.1666667   0.1666667   0.0000000), wk =
> 0.2222222
> >         k(    6) = (   0.1666667   0.3333333   0.0000000), wk =
> 0.4444444
> >         k(    7) = (   0.1666667  -0.5000000   0.0000000), wk =
> 0.2222222
> >         k(    8) = (   0.3333333   0.3333333   0.0000000), wk =
> 0.2222222
> >         k(    9) = (   0.3333333  -0.5000000   0.0000000), wk =
> 0.2222222
> >         k(   10) = (  -0.5000000  -0.5000000   0.0000000), wk =
> 0.0555556
> >
> >                        cryst. coord.
> >         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =
> 0.0555556
> >         k(    2) = (   0.0000000   0.1666667   0.0000000), wk =
> 0.2222222
> >         k(    3) = (   0.0000000   0.3333333   0.0000000), wk =
> 0.2222222
> >         k(    4) = (   0.0000000  -0.5000000   0.0000000), wk =
> 0.1111111
> >         k(    5) = (   0.1666667   0.1666667   0.0000000), wk =
> 0.2222222
> >         k(    6) = (   0.1666667   0.3333333   0.0000000), wk =
> 0.4444444
> >         k(    7) = (   0.1666667  -0.5000000   0.0000000), wk =
> 0.2222222
> >         k(    8) = (   0.3333333   0.3333333   0.0000000), wk =
> 0.2222222
> >         k(    9) = (   0.3333333  -0.5000000   0.0000000), wk =
> 0.2222222
> >         k(   10) = (  -0.5000000  -0.5000000   0.0000000), wk =
> 0.0555556
> >
> >      G cutoff =  409.4055  ( 277587 G-vectors)     FFT grid: ( 45,
> 45,324)
> >      G cutoff =  218.3496  ( 108069 G-vectors)  smooth grid: ( 30,
> 30,240)
> >
> >      Largest allocated arrays     est. size (Mb)     dimensions
> >         Kohn-Sham Wavefunctions         2.04 Mb     (   1714,  78)
> >         NL pseudopotentials             3.61 Mb     (   1714, 138)
> >         Each V/rho on FFT grid          1.27 Mb     (  83025)
> >         Each G-vector array             0.26 Mb     (  34713)
> >         G-vector shells                 0.03 Mb     (   4389)
> >      Largest temporary arrays     est. size (Mb)     dimensions
> >         Each subspace H/S matrix        0.09 Mb     (     78,  78)
> >         Each <psi_i|beta_j> matrix      0.16 Mb     (    138,  78)
> >         Arrays for rho mixing          10.13 Mb     (  83025,   8)
> >
> >      Initial potential from superposition of free atoms
> >
> >      starting charge   95.99298, renormalised to   96.00000
> >
> >      negative rho (up, down):  0.422E-04 0.000E+00
> >      Starting wfc are   64 atomic +   14 random wfc
> >
> >      total cpu time spent up to now is      7.86 secs
> >
> >      per-process dynamical memory:    64.3 Mb
> >
> >      Self-consistent Calculation
> >
> >      iteration #  1     ecut=    40.00 Ry     beta=0.70
> >      CG style diagonalization
> >      ethr =  1.00E-02,  avg # of iterations =  4.3
> >
> >      negative rho (up, down):  0.222E-04 0.000E+00
> >
> >      total cpu time spent up to now is    126.56 secs
> >
> >      WARNING: integrated charge=    95.75373487, expected=    96.00000000
> >
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >      from electrons : error #         1
> >      charge is wrong
> >
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> >      stopping ...
> >
> >
> ------------------------------------------------------------------------------------------
> >
> >
> > Best
> >
> > Zhang
> >
> > On Mon, Mar 2, 2009 at 9:06 PM, Aihua Zhang <zah7903 at gmail.com> wrote:
> >>
> >> Dear Eyvaz and Paolo,
> >>
> >> Thanks for the prompt suggestions. I'll check if it works soon.
> >> My affiliation should be in the below signature now. :)
> >>
> >> Best
> >>
> >> Zhang
> >>
> >> On Mon, Mar 2, 2009 at 8:06 PM, Paolo Giannozzi <giannozz at democritos.it
> >
> >> wrote:
> >>>
> >>> Paolo Giannozzi wrote:
> >>>
> >>> > If not, please provide an input and and an output
> >>>
> >>> actually an output is sufficient, since the input was
> >>> already in your message
> >>>
> >>> P.
> >>> --
> >>> Paolo Giannozzi, Democritos and University of Udine, Italy
> >>> _______________________________________________
> >>> Pw_forum mailing list
> >>> Pw_forum at pwscf.org
> >>> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >> --
> >> ------------------------------------------------------------------
> >> Research Fellow,
> >> Dept. of Physics, National Univ. of Singapore
> >> 10 Kent Ridge Crescent, Singapore, 119260
> >> Tel: +65 6516 7844
> >> ------------------------------------------------------------------
> >>
> >
> >
> >
> > --
> > ------------------------------------------------------------------
> > Research Fellow,
> > Dept. of Physics, National Univ. of Singapore
> > 10 Kent Ridge Crescent, Singapore, 119260
> > Tel: +65 6516 7844
> > ------------------------------------------------------------------
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
> >
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
------------------------------------------------------------------
Research Fellow,
Dept. of Physics, National Univ. of Singapore
10 Kent Ridge Crescent, Singapore, 119260
Tel: +65 6516 7844
------------------------------------------------------------------
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