Index of /~dhv/uspp/uspp-cur/Work/017-Cl/017-Cl-gpw-n-campos

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Cl_ae_1.adat            29-Dec-2002 13:13     1k  
[TXT] Cl_ae_2.adat            29-Dec-2002 13:13     1k  
[TXT] Cl_ae_3.adat            29-Dec-2002 13:13     1k  
[TXT] Cl_ae_ref.adat          29-Dec-2002 13:13     1k  
[TXT] Cl_ps.adat              29-Dec-2002 13:13     1k  
[TXT] Cl_test_1.adat          29-Dec-2002 13:13     1k  
[TXT] Cl_test_2.adat          29-Dec-2002 13:13     1k  
[TXT] Cl_test_3.adat          29-Dec-2002 13:13     1k  
[TXT] Makefile                29-Dec-2002 13:13     4k  

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

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

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

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

Should be of generel use.

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

Cl_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
Cl_test_1.out:COMP:   nlm    all-elec      pseudo        diff
Cl_test_1.out:COMP:   300   -2.427025   -2.432491    0.005467
Cl_test_1.out:COMP:   310   -1.490570   -1.495342    0.004773
Cl_test_1.out:COMP:   320   -0.341773   -0.332892   -0.008882

Cl_test_2.out:COMP:   nlm    all-elec      pseudo        diff
Cl_test_2.out:COMP:   300   -2.568923   -2.589865    0.020942
Cl_test_2.out:COMP:   310   -1.619516   -1.637820    0.018304
Cl_test_2.out:COMP:   320   -0.413655   -0.407177   -0.006477

Cl_test_3.out:COMP:   nlm    all-elec      pseudo        diff
Cl_test_3.out:COMP:   300   -1.524371   -1.524384    0.000013
Cl_test_3.out:COMP:   310   -0.635576   -0.635581    0.000005

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

Dimer test: (BE: molecular binding energy/per molecule eV)
Name           Ecut  Sym    d(a0)    e0 (eV)     BE       hw (1/cm)  M
Cl_us_gga_7.3.4 19  Dimer  2.0068  -872.5223  -2.8101  550.423    0.000
Cl_us_gga_7.3.4 37  Dimer  2.0004  -872.6812  -2.8467  549.201    0.000

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/S/PW91/Cl_us_gga_7.3.4.pseudo.html

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

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/S/PW91/Cl_us_gga_7.3.4.pseudo.html