[Pw_forum] Charge error.
Guido Roma
roma at srmp19.saclay.cea.fr
Tue Mar 7 15:53:17 CET 2006
Dear Sir_Puding,
there is something strange in the input/output that you sent: in the
input you have ecutwfc=18 and in the output it seems to be 30 ryd. In
old versions of PWSCF you couldn't do systems with odd nelec without a
broadening. I don't know for recent versions, perhaps by default you
have fixed occupations, but, at least for the sake of convergence, it
can be useful to put a broadening and more bands.
Guido
On Tue, 2006-03-07 at 15:28, Sir_Puding wrote:
> Hello all,
>
> I use 3.0 version of the code and want to calculate relaxed ionic
> structure for Nitrogen substitute atom in Diamond.
> I use cubic cell of 64 atoms and get this error
>
> -------------------------------------------------------
>
> Initial potential from superposition of free atoms
>
> starting charge 256.99668, renormalised to 257.00000
> Starting wfc are atomic
>
> total cpu time spent up to now is 225.32 secs
>
> Self-consistent Calculation
>
> iteration # 1 ecut= 30.00 ryd beta=0.70
> Davidson diagonalization with overlap
> ethr = 1.00E-02, avg # of iterations = 2.0
>
> total cpu time spent up to now is 561.73 secs
>
> WARNING: integrated charge= 256.30000000, expected= 257.00000000
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from electrons : error # 1
> charge is wrong
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> stopping ...
>
> Input is
> ----------------------------
> &CONTROL
> calculation = 'vc-relax' ,
> restart_mode = 'from_scratch' ,
> outdir = '/home/sergey/tmp/' ,
> pseudo_dir = '/home/sergey/espresso/pseudo/' ,
> prefix = 'silicon' ,
> disk_io = 'high' ,
> verbosity = 'high' ,
> tstress = .true. ,
> tprnfor = .true. ,
> dt = 100.0 ,
> /
> &SYSTEM
> ibrav = 1,
> celldm(1) = 13.4834,
> nat = 64,
> ntyp = 2,
> ecutwfc = 18 ,
> nelec = 257,
> nspin = 1 ,
> /
> &ELECTRONS
> conv_thr = 1.0d-8 ,
> mixing_mode = 'plain' ,
> mixing_beta = 0.7 ,
> /
> &IONS
> ion_dynamics = 'damp' ,
> /
> ATOMIC_SPECIES
> C 12.01078 C.pz-rrkjus.UPF
> N 14.00674 N.pz-rrkjus.UPF
> ATOMIC_POSITIONS alat
> C 0.000000000 0.000000000 0.000000000
> C 0.000000000 0.000000000 0.500000000
> C 0.000000000 0.250000000 0.250000000
> C 0.000000000 0.250000000 0.750000000
> C 0.000000000 0.500000000 0.000000000
> C 0.000000000 0.500000000 0.500000000
> C 0.000000000 0.750000000 0.250000000
> C 0.000000000 0.750000000 0.750000000
> C 0.125000000 0.125000000 0.125000000
> C 0.125000000 0.125000000 0.625000000
> C 0.125000000 0.375000000 0.375000000
> C 0.125000000 0.375000000 0.875000000
> C 0.125000000 0.625000000 0.125000000
> C 0.125000000 0.625000000 0.625000000
> C 0.125000000 0.875000000 0.375000000
> C 0.125000000 0.875000000 0.875000000
> C 0.250000000 0.000000000 0.250000000
> C 0.250000000 0.000000000 0.750000000
> C 0.250000000 0.250000000 0.000000000
> C 0.250000000 0.250000000 0.500000000
> C 0.250000000 0.500000000 0.250000000
> C 0.250000000 0.500000000 0.750000000
> C 0.250000000 0.750000000 0.000000000
> C 0.250000000 0.750000000 0.500000000
> C 0.375000000 0.125000000 0.375000000
> C 0.375000000 0.125000000 0.875000000
> C 0.375000000 0.375000000 0.125000000
> C 0.375000000 0.375000000 0.625000000
> C 0.375000000 0.625000000 0.375000000
> C 0.375000000 0.625000000 0.875000000
> C 0.375000000 0.875000000 0.125000000
> C 0.375000000 0.875000000 0.625000000
> C 0.500000000 0.000000000 0.000000000
> C 0.500000000 0.000000000 0.500000000
> C 0.500000000 0.250000000 0.250000000
> C 0.500000000 0.250000000 0.750000000
> C 0.500000000 0.500000000 0.000000000
> N 0.500000000 0.500000000 0.500000000
> C 0.500000000 0.750000000 0.250000000
> C 0.500000000 0.750000000 0.750000000
> C 0.625000000 0.125000000 0.125000000
> C 0.625000000 0.125000000 0.625000000
> C 0.625000000 0.375000000 0.375000000
> C 0.625000000 0.375000000 0.875000000
> C 0.625000000 0.625000000 0.125000000
> C 0.625000000 0.625000000 0.625000000
> C 0.625000000 0.875000000 0.375000000
> C 0.625000000 0.875000000 0.875000000
> C 0.750000000 0.000000000 0.250000000
> C 0.750000000 0.000000000 0.750000000
> C 0.750000000 0.250000000 0.000000000
> C 0.750000000 0.250000000 0.500000000
> C 0.750000000 0.500000000 0.250000000
> C 0.750000000 0.500000000 0.750000000
> C 0.750000000 0.750000000 0.000000000
> C 0.750000000 0.750000000 0.500000000
> C 0.875000000 0.125000000 0.375000000
> C 0.875000000 0.125000000 0.875000000
> C 0.875000000 0.375000000 0.125000000
> C 0.875000000 0.375000000 0.625000000
> C 0.875000000 0.625000000 0.375000000
> C 0.875000000 0.625000000 0.875000000
> C 0.875000000 0.875000000 0.125000000
> C 0.875000000 0.875000000 0.625000000
> K_POINTS automatic
> 4 4 4 1 1 1
>
>
>
>
>
> -----
> What is wrong???? Help please.
>
>
>
>
>
--
Guido Roma <roma${at}cea.fr> -- CEA-Saclay - DEN/DMN/SRMP Bat.520/130
Phone: [+33]-1-69085738 -- Fax: ...6867 -- Mobile: [+33]-6-20069085
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