If you post you .fdf, we might be better able to help you.
On 2/5/07, Saswata Bhattacharya <[EMAIL PROTECTED]> wrote:
dear frnds, i have got a very peculiar problem..whenever i make a test run with a very simple .fdf file and the required .psf files it gives lots of warnings as follows---- "comlocal: WARNING It might be a good idea to increase comlocal: WARNING parameter ntbmax (in file atmparams.f) comlocal: WARNING to at least ntbmax = 610 comlocal: WARNING It might be a good idea to increase comlocal: WARNING parameter ntbmax (in file atmparams.f) comlocal: WARNING to at least ntbmax = 552 atom: Maximum radius for r*vlocal+2*Zval: 27.49097 GHOST: No ghost state for L = 0 KBproj: WARNING: KB projector does not decay to zero KBproj: WARNING: parameter Rmax in routine KBgen should be increased KBproj: WARNING: Rc( 0)= 6.1334 KBproj: WARNING: Cut of radius for the KB projector too big KBproj: WARNING: Increasing the tolerance parameter eps KBproj: WARNING: might be a good idea GHOST: No ghost state for L = 1 KBproj: WARNING: KB projector does not decay to zero KBproj: WARNING: parameter Rmax in routine KBgen should be increased KBproj: WARNING: Rc( 1)= 6.1334 KBproj: WARNING: Cut of radius for the KB projector too big KBproj: WARNING: Increasing the tolerance parameter eps KBproj: WARNING: might be a good idea GHOST: WARNING: Ghost state for L = 2 KBproj: WARNING: KB projector does not decay to zero KBproj: WARNING: parameter Rmax in routine KBgen should be increased KBproj: WARNING: Rc( 2)= 6.1334 KBproj: WARNING: Cut of radius for the KB projector too big KBproj: WARNING: Increasing the tolerance parameter eps KBproj: WARNING: might be a good idea KBgen: WARNING: Ghost states have been detected KBgen: WARNING: Some parameter should be changed in the KBgen: WARNING: pseudopotential generation procedure. Stopping Program from Node: 0 Aborted" but the thing is that no where i have written anything in the .fdf file regarding user basis or KB projector as i made a very simple run with only co-ordinates and some essential things....i have seen in the manual that neither user basis nor KB projector are essesntial to specify...so as these are optional i didnt use these for my test run....can anybody give me any suggestion? with regards, Saswata ------------------------------ Here's a new way to find what you're looking for - Yahoo! Answers<http://us.rd.yahoo.com/mail/in/yanswers/*http://in.answers.yahoo.com/>
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