[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
> ------------------------------------------------------------------
>
>
> _______________________________________________
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>
>
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