Index of /~dhv/uspp/uspp-cur/Work/074-W/074-W-gpw-nsp-campos
Name Last modified Size Description
![[DIR]](/icons/back.gif)
Parent Directory 29-Dec-2002 13:13 -
![[TXT]](/icons/text.gif)
Makefile 29-Dec-2002 13:13 4k
W_ae_1.adat 29-Dec-2002 13:13 1k
W_ae_2.adat 29-Dec-2002 13:13 1k
W_ae_3.adat 29-Dec-2002 13:13 1k
W_ae_ref.adat 29-Dec-2002 13:13 1k
W_ps.adat 29-Dec-2002 13:13 1k
W_test_1.adat 29-Dec-2002 13:13 1k
W_test_2.adat 29-Dec-2002 13:13 1k
W_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 Ta, including 5s and 5p semicore electrons (14 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, however not including the f-semicore electrons limits the accuracy.
---------------------------------------
Summary of atomic transferability tests
---------------------------------------
W_test_1.out: COMP: comparison of all-electron and pseudo eigenvalues (Ry)
W_test_1.out:COMP: nlm all-elec pseudo diff
W_test_1.out:COMP: 500 -5.934007 -5.933601 -0.000407
W_test_1.out:COMP: 510 -3.297618 -3.297167 -0.000451
W_test_1.out:COMP: 520 -0.437587 -0.437397 -0.000190
W_test_1.out:COMP: 600 -0.501034 -0.501097 0.000063
W_test_1.out:COMP: 610 -0.157467 -0.157344 -0.000123
W_test_2.out:COMP: nlm all-elec pseudo diff
W_test_2.out:COMP: 500 -6.193238 -6.192690 -0.000548
W_test_2.out:COMP: 510 -3.557329 -3.556674 -0.000654
W_test_2.out:COMP: 520 -0.687971 -0.687664 -0.000307
W_test_2.out:COMP: 600 -0.725884 -0.725974 0.000090
W_test_2.out:COMP: 610 -0.348612 -0.348495 -0.000117
W_test_3.out:COMP: nlm all-elec pseudo diff
W_test_3.out:COMP: 500 -6.677448 -6.681238 0.003790
W_test_3.out:COMP: 510 -4.026727 -4.029573 0.002845
W_test_3.out:COMP: 520 -1.090851 -1.091899 0.001048
W_test_3.out:COMP: 600 -1.036280 -1.036374 0.000094
W_test_3.out:COMP: 610 -0.599227 -0.599217 -0.000010
-----------------
Solid-state tests
-----------------
Name Ecut Sym a0 e0 B C44 C12 a01
W_us_pw91_14elec 28 FCC 4.0402 -2169.188 288.4 -52.0 361.2 4.034
W_us_pw91_14elec 28 BCC 3.1864 -2169.657 297.2 143.0 197.4 3.180
W_us_pw91_14elec 34 FCC 4.0405 -2169.235 278.4 -53.3 350.1 4.045
W_us_pw91_14elec 34 BCC 3.1861 -2169.705 301.7 141.0 202.9 3.188
Name Ecut Sym a0 e0 B C44 C12 a01
FLAPW_PW91 0 BCC 3.1643 0.000 271.0 0.0 0.0 0.000
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/W/PW91/W_us_pw91_14elec.pseudo.html
-------------
Miscellaneous
-------------
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/W/PW91/W_us_pw91_14elec.pseudo.html