[CPMD-list] EWALD SUM not equal in real and Q-space

[Shiwu Gao]

Hi Juerg,

Attached please find the working directory of pseudopotential 
generation for Pt, which contains both the input and output 
for the atomic calculation and ps generation. Note that the 
case that I sent you does not have any problem, if I use other
forms of pp. It is only problematic when running with uspp. 
This might be a problem with uspp then. However I tested with 
the pseudopotential for 022-Ti, which comes with the uspp 
package, and was generated by Vanderbildt? The same problems
occurs. So I am not sure whether the problem is related to 
my pseudopotential, or uspp implementation in CPMD. 

I also tested on other machines here. The same problems. So
it is unlikely to be a fault of computer/OS. 

Best regards,

Shiwu


Juerg Hutter wrote:
> 
> Hi
> 
> I still can't reproduce your problem. However, as you sent
> me a binary pseudopotential I was not able to use it.
> I replaced it by another pp and the charge densities were
> accurate to machine precision both in real and G space.
> There are now two possibilities:
> 1) the problem is connected to your pp
>    -> please send the input files to the atomic code
> 2) the problem is connected to your computer/compiler/os etc.
>    -> try the input on another type of computer
> 
> Juerg
> 
> PS: send mails also to the mailing list. There might be
>     other people interested in this problem, or people
>     that can help.
> 
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 1 635 4491
> Physical Chemistry Institute   FAX   : ++41 1 635 6838
> University of Zurich           E-mail: hutter at pci.unizh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
> 
> On Sun, 11 Aug 2002, Shiwu Gao wrote:
> 
> > Dear Juerg,
> >
> > Attached please find a test case, where I still have probem.
> > For smaller systems (than this one), there is no such problems.
> > In the tar.gz file you also find the output and uspp that
> > I use. Please let me what you find and where the problem
> > is.
> >
> > Many thanks again,
> >
> > Shiwu
> >
> > PS
> >
> > For you information:
> >
> > The test case is a 2-layer slab model of Pt(111) surface in
> > p(3x3) 2-D symmetry, and the calculation was done my laptop
> > with RedHat Linux 7.2 as OS.
> >
> >
> > Juerg Hutter wrote:
> > >
> > > Hi
> > >
> > > I can't reproduce this problem. Could you post an input
> > > for a system (as small as possible) where this error
> > > occurs?
> > >
> > > Juerg
> > >
> > > ----------------------------------------------------------
> > > Juerg Hutter                   Phone : ++41 1 635 4491
> > > Physical Chemistry Institute   FAX   : ++41 1 635 6838
> > > University of Zurich           E-mail: hutter at pci.unizh.ch
> > > Winterthurerstrasse 190
> > > CH-8057 Zurich, Switzerland
> > > ----------------------------------------------------------
> > >
> > > On Fri, 9 Aug 2002, Shiwu Gao wrote:
> > >
> > > > Hi,
> > > >
> > > > I got a trouble in running CPMD with the Vanderbildt uspp,
> > > > which I generated myself. The program stops and complains that
> > > > the Ewald sum does not equal in real and Fourier Q-space,
> > > >
> > > > Typical error message looks like this
> > > >
> > > >   ****************************************************************
> > > >
> > > >  CPU TIME FOR WAVEFUNCTION INITIALIZATION:           8.73 SECONDS
> > > >  ***    RWFOPT| THE NEW SIZE OF THE PROGRAM IS   13844 kBYTES ***
> > > >  EWALD SUM IN REAL SPACE OVER  5* 5* 5 CELLS
> > > > IN FOURIER SPACE:                               360.000005713858
> > > > IN REAL SPACE:                                  359.999999999984
> > > >
> > > >  *****************************************************************
> > > >
> > > > Note the charge should be 360 in this case. Tested many uspp's including
> > > > the potential included in the latest uspp package. All have the same
> > > > problem. Note that the sum in real space is usually OK with an error
> > > > less than 10^-10, while the error in Q-space is large, 10^-5--10^-6.
> > > >
> > > > Has anybody met this problem with uspp? What is the way out of it?
> > > >
> > > > Thanks in advance,
> > > >
> > > > Shiwu Gao
> > > > _______________________________________________
> > > > CPMD-list mailing list
> > > > CPMD-list at cpmd.org
> > > > http://www.cpmd.org/mailman/listinfo/cpmd-list
> > > >
> > >
> > > _______________________________________________
> > > CPMD-list mailing list
> > > CPMD-list at cpmd.org
> > > http://www.cpmd.org/mailman/listinfo/cpmd-list
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