[Pw_forum] "charge is wrong" error
Aihua Zhang
zah7903 at gmail.com
Mon Mar 2 14:49:53 CET 2009
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
------------------------------------------------------------------
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