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["Wu Rongqin" <g0203654@nus.edu.sg>]

Dear all,

I used /bin/Elements/TM/29cu.ini to generate pp. but when I type  pswatch –I cu 29cu.ini –l 0, I found that the package cannot give a ghost state check as following:

Any of you has the same experience?  What can we do then?

Rongqin

--- s component taken as local potential ---

 --- input wavefunctions used for kb potentials ---

 

 --- kb potentials: spectrum of bound states (eV) ---

 

            l          e0            e1            e2

semilocal   1       -0.7738        0.0000        0.0000

nonlocal    1       -0.7738        0.0000        0.0000

semilocal   2       -5.3246        0.0000        0.0000

nonlocal    2       -5.3246        0.0000        0.0000

 

 --- analysis of kb potentials: p waves  ---

 

 & dftseq - no bound state found (iter): e=>0 n l 3 1

 note: for the local potential no bound excited p state

       is found, the ghost state analysis will assume

       a zero 1st excited state energy (variable eloc1)

 

 * no ghost (ekb > 0, eloc0 < eref < eloc1)

 

                     kb cosine        0.1426

                     kb energy       48.7432 eV      ekb

   local potential groundstate       -0.9189 eV    eloc0

        dto. 1st excited state        0.0000 eV    eloc1

              reference energy       -0.7820 eV     eref

 

 --- analysis of kb potentials: d waves  ---

 

 & dftseq - no bound state found (ctp): e=>0 n l 3 2

 note: for the local potential no bound d state is

       found, the ghost state analysis will assume

       a zero groundstate energy (variable eloc0)

 

 & dftseq - no bound state found (ctp): e=>0 n l 4 2

 note: for the local potential no bound excited d state

       is found, the ghost state analysis will assume

       a zero 1st excited state energy (variable eloc1)

 

 * no ghost (ekb < 0, eref < eloc0)

 

                     kb cosine       -0.7601

                     kb energy     -273.7954 eV      ekb

   local potential groundstate        0.0000 eV    eloc0

        dto. 1st excited state        0.0000 eV    eloc1

              reference energy       -5.3246 eV     eref