Index of /~dhv/uspp/uspp-cur/Work/007-N/007-N-gpw-n-campos

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:11      -  
[TXT] Makefile                29-Dec-2002 13:11     4k  
[TXT] N_ae_1.adat             29-Dec-2002 13:11     1k  
[TXT] N_ae_2.adat             29-Dec-2002 13:11     1k  
[TXT] N_ae_3.adat             29-Dec-2002 13:11     1k  
[TXT] N_ae_ref.adat           29-Dec-2002 13:11     1k  
[TXT] N_ps.adat               29-Dec-2002 13:11     1k  
[TXT] N_test_1.adat           29-Dec-2002 13:11     1k  
[TXT] N_test_2.adat           29-Dec-2002 13:11     1k  
[TXT] N_test_3.adat           29-Dec-2002 13:11     1k  

------------------------------
Author and contact information
------------------------------

Lars Bruno Hansen
lhansen@fysik.dtu.dk
August 2002

------------------------
Introductory information
------------------------

PW91 pseudo-potential for N, with 5 valence electrons.  
The pseudopotential have been genearted using 2 s and  2 p non-local projectors 
and include nonlinear core correction, with rc = 0.6a0. 
 
--------------------
Intended environment
--------------------

Should be of generel use.

---------------------------------------
Summary of atomic transferability tests
---------------------------------------

N_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
N_test_1.out:COMP:   nlm    all-elec      pseudo        diff
N_test_1.out:COMP:   200   -2.404450   -2.403943   -0.000507
N_test_1.out:COMP:   210   -1.541577   -1.540296   -0.001281

N_test_2.out:COMP:   nlm    all-elec      pseudo        diff
N_test_2.out:COMP:   200   -1.399508   -1.399760    0.000251
N_test_2.out:COMP:   210   -0.556759   -0.556548   -0.000211

N_test_3.out:COMP:   nlm    all-elec      pseudo        diff
N_test_3.out:COMP:   200   -2.388358   -2.388090   -0.000268
N_test_3.out:COMP:   210   -1.527663   -1.528253    0.000590


-----------------
Solid-state tests
-----------------

Dimer test: (BE: molecular binding energy/per molecule eV)
Name          Ecut (Ryd) e0(eV)       BE     hw (1/cm)   M (Bohr magn.)
N_us_cc_7.3.4   24      -554.3195  -9.9761  2495.278   0.000
N_us_cc_7.3.4   28      -554.3867  -9.9683  2492.691   0.000


See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/N/PW91/N_us_cc_7.3.4.pseudo.html

-------------
Miscellaneous
-------------

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/N/PW91/N_us_cc_7.3.4.pseudo.html