Index of /~dhv/uspp/uspp-cur/Work/005-B/005-B-gpw-n-campos

 Name                    Last modified       Size  Description

 Parent Directory        29-Dec-2002 13:11      -  
 B_ae_1.adat             29-Dec-2002 13:11     1k  
 B_ae_2.adat             29-Dec-2002 13:11     1k  
 B_ae_3.adat             29-Dec-2002 13:11     1k  
 B_ae_ref.adat           29-Dec-2002 13:11     1k  
 B_ps.adat               29-Dec-2002 13:11     2k  
 B_test_1.adat           29-Dec-2002 13:11     1k  
 B_test_2.adat           29-Dec-2002 13:11     1k  
 B_test_3.adat           29-Dec-2002 13:11     1k  
 Makefile                29-Dec-2002 13:11     4k  

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

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

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

PW91 pseudo-potential for B, with 3 valence electrons.  
The pseudopotential have been generated using 2 s non-local projectors, 
and include nonlinear core correction, with rc = 0.9a0. 
 
--------------------
Intended environment
--------------------

Should be of generel use.

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

B_ps.out:  comparison of all-electron and pseudo eigenvalues (Ry)
B_ps.out:   nlm    all-elec      pseudo        diff
B_ps.out:   200   -0.696934   -0.696934    0.000000
B_ps.out:   210   -0.268557   -0.268557    0.000000

B_test_1.out:   nlm    all-elec      pseudo        diff
B_test_1.out:   200   -0.696934   -0.696934    0.000000
B_test_1.out:   210   -0.268557   -0.268557    0.000000

B_test_2.out:   nlm    all-elec      pseudo        diff
B_test_2.out:   200   -0.731591   -0.731325   -0.000266
B_test_2.out:   210   -0.301235   -0.301206   -0.000029

B_test_3.out:   nlm    all-elec      pseudo        diff
B_test_3.out:   200   -1.041521   -1.041443   -0.000078
B_test_3.out:   210   -0.598217   -0.598209   -0.000008



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

Dimer test: (BE: molecular binding energy/per molecule eV)
Name           Ecut    a (Bohr)    (Ryd) e0(eV) BE     hw (1/cm)   M (Bohr magn.)
B_us_cc.pseudo  17    1.6193       -159.2060  -3.2391  1044.440   2.000
B_us_cc.pseudo  22    1.6141       -159.3410  -3.6212  1061.317   2.000



See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/B/PW91/B_us_cc.pseudo.html

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

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/B/PW91/B_us_cc.pseudo.html