Index of /~dhv/uspp/uspp-736/Work/009-F/009-F-gpw-n-campos

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:11      -  
[TXT] F_ae_1.adat             29-Dec-2002 13:11     1k  
[TXT] F_ae_2.adat             29-Dec-2002 13:11     1k  
[TXT] F_ae_3.adat             29-Dec-2002 13:11     1k  
[TXT] F_ae_ref.adat           29-Dec-2002 13:11     1k  
[TXT] F_ps.adat               29-Dec-2002 13:11     1k  
[TXT] F_test_1.adat           29-Dec-2002 13:11     1k  
[TXT] F_test_2.adat           29-Dec-2002 13:11     1k  
[TXT] F_test_3.adat           29-Dec-2002 13:11     1k  
[TXT] Makefile                29-Dec-2002 13:11     4k  
[TXT] ll                      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 F, with 7 valence electrons.  
The pseudopotential have been genearted using 2 s and  2 p non-local projectors 
and include nonlinear core correction, with rc = 0.8a0. 
 
--------------------
Intended environment
--------------------

Should be of generel use.

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

F_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
F_test_1.out:COMP:   nlm    all-elec      pseudo        diff
F_test_1.out:COMP:   200   -2.200914   -2.200914    0.000000
F_test_1.out:COMP:   210   -0.823384   -0.823385    0.000001

F_test_2.out:COMP:   nlm    all-elec      pseudo        diff
F_test_2.out:COMP:   200   -3.487498   -3.490527    0.003029
F_test_2.out:COMP:   210   -2.089109   -2.087771   -0.001337

F_test_3.out:COMP:   nlm    all-elec      pseudo        diff
F_test_3.out:COMP:   200   -2.812141   -2.813356    0.001215
F_test_3.out:COMP:   210   -1.421159   -1.420740   -0.000420



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

Dimer test: (BE: molecular binding energy/per molecule eV)
me             Ecut  Sym    d(a0)    e0 (eV)     BE       hw (1/cm)  M
F_pw91_us_7.3.4 24  Dimer  1.4329  -1324.1322  -2.3444  1050.869   0.000
F_pw91_us_7.3.4 45  Dimer  1.4337  -1324.2756  -2.3342  1078.260   0.000



See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/F/PW91/F_pw91_us_7.3.4.pseudo.html

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

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/F/PW91/F_pw91_us_7.3.4.pseudo.html