Index of /~dhv/uspp/uspp-736/Work/015-P/015-P-gpw-n-campos

 Name                    Last modified       Size  Description

 Parent Directory        29-Dec-2002 13:13      -  
 Makefile                29-Dec-2002 13:13     4k  
 P_ae_1.adat             29-Dec-2002 13:13     1k  
 P_ae_2.adat             29-Dec-2002 13:13     1k  
 P_ae_3.adat             29-Dec-2002 13:13     1k  
 P_ae_ref.adat           29-Dec-2002 13:13     1k  
 P_ps.adat               29-Dec-2002 13:13     1k  
 P_test_1.adat           29-Dec-2002 13:13     1k  
 P_test_2.adat           29-Dec-2002 13:13     1k  
 P_test_3.adat           29-Dec-2002 13:13     1k  

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

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

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

PW91 pseudo-potential for F, 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 = 1.2a0. 
 
--------------------
Intended environment
--------------------

Should be of generel use.

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

P_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
P_test_1.out:COMP:   nlm    all-elec      pseudo        diff
P_test_1.out:COMP:   300   -1.767230   -1.768161    0.000932
P_test_1.out:COMP:   310   -1.094242   -1.094911    0.000669
P_test_1.out:COMP:   320   -0.321592   -0.320539   -0.001053

P_test_2.out:COMP:   nlm    all-elec      pseudo        diff
P_test_2.out:COMP:   300   -1.811549   -1.813541    0.001992
P_test_2.out:COMP:   310   -1.133580   -1.135101    0.001521
P_test_2.out:COMP:   320   -0.342547   -0.341661   -0.000886

P_test_3.out:COMP:   nlm    all-elec      pseudo        diff
P_test_3.out:COMP:   300   -1.591782   -1.594523    0.002741
P_test_3.out:COMP:   310   -0.920069   -0.922218    0.002150
P_test_3.out:COMP:   320   -0.170010   -0.170107    0.000097


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

Dimer test: (BE: molecular binding energy/per molecule eV)
name           Ecut  Sym    d(a0)    e0 (eV)     BE       hw (1/cm)  M
P_us_gga_7.3.4  15  Dimer  1.9029  -487.2468  -5.2916  806.437    0.000
P_us_gga_7.3.4  19  Dimer  1.9017  -487.3106  -5.3016  809.174    0.000


See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/P/PW91/P_us_gga_7.3.4.pseudo.html

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

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/P/PW91/P_us_gga_7.3.4.pseudo.html