Index of /~dhv/uspp/uspp-cur/Work/016-S/016-S-gpw-n-campos

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Makefile                29-Dec-2002 13:13     4k  
[TXT] S_ae_1.adat             29-Dec-2002 13:13     1k  
[TXT] S_ae_2.adat             29-Dec-2002 13:13     1k  
[TXT] S_ae_3.adat             29-Dec-2002 13:13     1k  
[TXT] S_ae_ref.adat           29-Dec-2002 13:13     1k  
[TXT] S_ps.adat               29-Dec-2002 13:13     1k  
[TXT] S_test_1.adat           29-Dec-2002 13:13     1k  
[TXT] S_test_2.adat           29-Dec-2002 13:13     1k  
[TXT] S_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 S, with 6 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
---------------------------------------

S_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
S_test_1.out:COMP:   nlm    all-elec      pseudo        diff
S_test_1.out:COMP:   300   -2.092317   -2.095434    0.003117
S_test_1.out:COMP:   310   -1.290242   -1.292853    0.002611
S_test_1.out:COMP:   320   -0.335120   -0.329999   -0.005121

S_test_2.out:COMP:   nlm    all-elec      pseudo        diff
S_test_2.out:COMP:   300   -2.223362   -2.235856    0.012494
S_test_2.out:COMP:   310   -1.408066   -1.418663    0.010597
S_test_2.out:COMP:   320   -0.402207   -0.398700   -0.003507

S_test_3.out:COMP:   nlm    all-elec      pseudo        diff
S_test_3.out:COMP:   300   -1.217854   -1.217825   -0.000029
S_test_3.out:COMP:   310   -0.474897   -0.474844   -0.000053


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

Dimer test: (BE: molecular binding energy/per molecule eV)
name           Ecut  Sym    d(a0)    e0 (eV)     BE       hw (1/cm)  M
S_us_gga_7.3.4  17  Dimer  1.9136  -643.0243  -4.9357  728.361    2.000
S_us_gga_7.3.4  35  Dimer  1.9040  -643.1764  -4.9956  729.867    2.000


See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/S/PW91/S_us_gga_7.3.4.pseudo.html

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

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/S/PW91/S_us_gga_7.3.4.pseudo.html