[Pw_forum] "charge is wrong" error

O. Baris Malcioglu baris.malcioglu at gmail.com
Tue Mar 3 09:54:22 CET 2009


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

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
>
>


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