Index of /~dhv/uspp/uspp-cur/Work/024-Cr/024-Cr-gpw-nsp-campos

      Name                    Last modified       Size  Description


[DIR] Parent Directory        29-Dec-2002 13:13      -  
[TXT] Cr_ae_1.adat            29-Dec-2002 13:13     1k  
[TXT] Cr_ae_2.adat            29-Dec-2002 13:13     1k  
[TXT] Cr_ae_3.adat            29-Dec-2002 13:13     1k  
[TXT] Cr_ae_ref.adat          29-Dec-2002 13:13     1k  
[TXT] Cr_ps.adat              29-Dec-2002 13:13     1k  
[   ] Cr_test_1.adat          29-Dec-2002 13:13     1k  
[   ] Cr_test_2.adat          29-Dec-2002 13:13     1k  
[TXT] Cr_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 Cr, including 3s and 3p semicore electrons (10 valence electrons). 
The pseudopotential have been generated using 2 s, 2 p and 2 d nonlocal projectors, 
and include nonlinear core correction. 
 
--------------------
Intended environment
--------------------

Should be of generel use.

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

Cr_ps.out:  comparison of all-electron and pseudo eigenvalues (Ry)
Cr_ps.out:   nlm    all-elec      pseudo        diff
Cr_ps.out:   300   -5.730196   -5.730194   -0.000002
Cr_ps.out:   310   -3.624410   -3.624409   -0.000001
Cr_ps.out:   400   -0.364632   -0.364630   -0.000001
Cr_ps.out:   320   -0.445702   -0.445702    0.000001

Cr_test_1.out:   nlm    all-elec      pseudo        diff
Cr_test_1.out:   300   -5.730196   -5.730194   -0.000002
Cr_test_1.out:   310   -3.624410   -3.624409   -0.000001
Cr_test_1.out:   400   -0.364632   -0.364630   -0.000001
Cr_test_1.out:   320   -0.445702   -0.445702    0.000001

Cr_test_2.out:   nlm    all-elec      pseudo        diff
Cr_test_2.out:   300   -5.730196   -5.730194   -0.000002
Cr_test_2.out:   310   -3.624410   -3.624409   -0.000001
Cr_test_2.out:   400   -0.364632   -0.364630   -0.000001
Cr_test_2.out:   320   -0.445702   -0.445702    0.000001

Cr_test_3.out:   nlm    all-elec      pseudo        diff
Cr_test_3.out:   300   -6.760780   -6.766741    0.005961
Cr_test_3.out:   310   -4.638904   -4.644647    0.005743
Cr_test_3.out:   400   -0.963948   -0.963842   -0.000106
Cr_test_3.out:   320   -1.392544   -1.395640    0.003096




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

Name                     Ecut Sym     a0      e0       B       C44     C12     a01
Cr_us_pw91_14elec_7.3.4   19  FCC  3.6274  -2365.710  308.0   -20.4   396.9   3.533
Cr_us_pw91_14elec_7.3.4   19  BCC  2.8519  -2366.073  310.8   112.7   184.6   2.780
Cr_us_pw91_14elec_7.3.4   22  FCC  3.6253  -2365.873  235.6   -23.6   307.2   3.624
Cr_us_pw91_14elec_7.3.4   22  BCC  2.8505  -2366.240  243.7   93.3    140.6   2.849



See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Cr/PW91/Cr_us_pw91_14elec_7.3.4.pseudo.html

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

See 
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Cr/PW91/Cr_us_pw91_14elec_7.3.4.pseudo.html