[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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