Index of /~dhv/uspp/uspp-cur/Work/011-Na/011-Na-ca-n-campos
Name Last modified Size Description
![[DIR]](/icons/back.gif)
Parent Directory 29-Dec-2002 13:11 -
![[TXT]](/icons/text.gif)
Makefile 29-Dec-2002 13:12 3k
Na.ae.s0.4p0.2d0.2.adat 29-Dec-2002 13:13 1k
na_ae_0.adat 29-Dec-2002 13:12 1k
na_ae_1.adat 29-Dec-2002 13:12 1k
na_ae_2.adat 29-Dec-2002 13:12 1k
na_ps.adat 29-Dec-2002 13:12 1k
na_test_1.adat 29-Dec-2002 13:13 1k
na_test_2.adat 29-Dec-2002 13:13 1k
------------------------------
Author and contact information
------------------------------
Lars Bruno Hansen
lhansen@fysik.dtu.dk
August 2002
------------------------
Introductory information
------------------------
LDA Ceperley-Alder normconserving pseudo-potential for Na,
with 1 valence electrons.
The pseudopotential have been generated using 1 s and 1 p
nonlocal projectors and include nonlinear core correction.
--------------------
Intended environment
--------------------
Not including 2p semicore electrons limits the accuracy.
---------------------------------------
Summary of atomic transferability tests
---------------------------------------
Ground-state:
orbital occupation energy
100 2.00 -75.71840
200 2.00 -4.29323
210 6.00 -2.27110
300 0.60 -0.30428
310 0.10 -0.13443
320 0.10 -0.03175
na_test_1.out: nlm all-elec pseudo diff
na_test_1.out: 300 -0.243076 -0.243409 0.000334
na_test_1.out: 310 -0.087281 -0.087358 0.000076
na_test_2.out: nlm all-elec pseudo diff
na_test_2.out: 300 -0.207451 -0.208805 0.001353
na_test_2.out: 310 -0.056906 -0.057284 0.000378
-----------------
Solid-state tests
-----------------
6 Ryd:
Crystal a0 E (eV)
FCC 5.0706 -16.3081
BCC 4.0248 -16.3070
10 Ryd:
Crystal a0 E (eV)
FCC 5.0649 -16.3303
BCC 4.0151 -16.3308
For more information see also
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Na/PZ/Na_lda_tm_7.3.4.pseudo
-------------
Miscellaneous
-------------
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Na/PZ/Na_lda_tm_7.3.4.pseudo