Index of /~dhv/uspp/uspp-cur/Work/044-Ru/044-Ru-gpw-n-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
Ru_ae_1.adat 29-Dec-2002 13:13 1k
Ru_ae_2.adat 29-Dec-2002 13:13 1k
Ru_ae_3.adat 29-Dec-2002 13:13 1k
Ru_ae_ref.adat 29-Dec-2002 13:13 1k
Ru_ps.adat 29-Dec-2002 13:13 1k
Ru_test_1.adat 29-Dec-2002 13:13 1k
Ru_test_2.adat 29-Dec-2002 13:13 1k
Ru_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 Ru, 8 valence electrons).
The pseudopotential have been genearted using 2 s and 2 d nonlocal projectors,
p is local.
Include nonlinear core correction.
--------------------
Intended environment
--------------------
Should be of generel use.
---------------------------------------
Summary of atomic transferability tests
---------------------------------------
Ru_ps.out: comparison of all-electron and pseudo eigenvalues (Ry)
Ru_ps.out: nlm all-elec pseudo diff
Ru_ps.out: 420 -0.386286 -0.386287 0.000001
Ru_ps.out: 500 -0.315690 -0.315760 0.000071
Ru_ps.out: 510 -0.070938 -0.071555 0.000617
Ru_test_1.out: nlm all-elec pseudo diff
Ru_test_1.out: 420 -0.235676 -0.234519 -0.001157
Ru_test_1.out: 500 -0.253411 -0.255115 0.001704
Ru_test_1.out: 510 -0.043177 -0.046069 0.002892
Ru_test_2.out: nlm all-elec pseudo diff
Ru_test_2.out: 420 -1.136792 -1.145130 0.008338
Ru_test_2.out: 500 -0.870487 -0.871159 0.000672
Ru_test_2.out: 510 -0.519084 -0.510969 -0.008115
Ru_test_3.out: nlm all-elec pseudo diff
Ru_test_3.out: 420 -1.160280 -1.172859 0.012579
Ru_test_3.out: 500 -0.885754 -0.888170 0.002416
Ru_test_3.out: 510 -0.531142 -0.523696 -0.007446
-----------------
Solid-state tests
-----------------
Name Ecut Sym a0 e0 B C44 C12 a01
Ru_us_gga_7.3.4 22 HCP 2.7476 -685.098 0.0 0.0 0.0 0.000
Ru_us_gga_7.3.4 22 FCC 3.8473 -684.989 349.4 272.5 255.8 3.825
Ru_us_gga_7.3.4 26 HCP 2.7492 -685.156 0.0 0.0 0.0 0.000
Ru_us_gga_7.3.4 26 FCC 3.8506 -685.048 314.9 242.1 230.4 3.855
The two cutoff energies listed (Ryd) correspond to a total energy convergence of
0.1eV and 0.01eV, respectively.
See also
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ru/PW91/Ru_us_gga_7.3.4.pseudo.html
-------------
Miscellaneous
-------------
See
http://www.fysik.dtu.dk/CAMPOS/Documentation/Dacapo/PseudoPotentialOverView/Ru/PW91/Ru_us_gga_7.3.4.pseudo.html