Index of /~dhv/uspp/uspp-cur/Work/011-Na/011-Na-gpw-n-campos

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:11      -  
[TXT] Makefile                29-Dec-2002 13:13     3k  
[TXT] na_ae_0.adat            29-Dec-2002 13:13     1k  
[TXT] na_ae_1.adat            29-Dec-2002 13:13     1k  
[TXT] na_ae_2.adat            29-Dec-2002 13:13     1k  
[TXT] na_ps.adat              29-Dec-2002 13:13     1k  
[TXT] na_test_1.adat          29-Dec-2002 13:13     1k  
[TXT] na_test_2.adat          29-Dec-2002 13:13     1k  

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

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

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

GGA PW91  normconserving pseudo-potential for Na, 
with 1 valence electrons. 
The pseudopotential have been generated using  1 s and 1 p 
nonlocal projectors and include nonlinear core correction. 
 
--------------------
Intended environment
--------------------

Should be of generel use, however not including 2p semicore 
electrons limits the accuracy. 

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

Ground-state: 
          orbital          occupation          energy
           100                   2.00             -76.17170
           200                   2.00              -4.32728
           210                   6.00              -2.26772
           300                   0.60              -0.29696
           310                   0.10              -0.13083
           320                   0.10              -0.03122

na_test_1.out:  comparison of all-electron and pseudo eigenvalues (Ry)
na_test_1.out:   nlm    all-elec      pseudo        diff
na_test_1.out:   300   -0.237512   -0.237796    0.000284
na_test_1.out:   310   -0.085156   -0.085284    0.000127

na_test_2.out:   nlm    all-elec      pseudo        diff
na_test_2.out:   300   -0.202539   -0.204340    0.001802
na_test_2.out:   310   -0.057231   -0.057561    0.000330



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

6 Ryd: 
Crystal    a0       E (eV)
FCC      5.2096   -16.4124
BCC      4.1380   -16.4123

10 Ryd:
Crystal    a0       E (eV)
FCC      5.2108   -16.4324
BCC      4.1306   -16.4328

For more test see also 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Na/PW91/Na_gga_tm_7.3.4.pseudo

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

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Na/PW91/Na_gga_tm_7.3.4.pseudo