[Pw_forum] core-relax in hyperfine calculation (GIPAW)

[Jarkko Vähäkangas]

Hi,

I'm starting to use QE 5.0.2 and corresponding GIPAW. I hThe compilation went smoothly but  I'm getting different core-relax contribution compared to GIPAW 4.3.1 in H2O+ example.

Output from v.5.0.2:

PRINCIPAL AXIS OF THE DIPOLAR COUPLINGS:
     O    1    Axx=   57.6603    axis=(  0.999999  0.001107  0.000000)
     O    1    Ayy=   59.4428    axis=( -0.001107  0.999999  0.000006)
     O    1    Azz= -117.1032    axis=(  0.000000 -0.000006  1.000000)
 
     H    2    Axx=   -7.1733    axis=(  0.000000 -0.000002  1.000000)
     H    2    Ayy=  -23.8786    axis=(  0.554299 -0.832318 -0.000002)
     H    2    Azz=   31.0518    axis=(  0.832318  0.554299  0.000001)
 
     H    3    Axx=   -7.1727    axis=(  0.000000 -0.000002  1.000000)
     H    3    Ayy=  -23.8779    axis=( -0.554302 -0.832315 -0.000002)
     H    3    Azz=   31.0505    axis=(  0.832315 -0.554302 -0.000001)
 
 
     ISOTROPIC (FERMI-CONTACT) COUPLINGS WITHOUT ZORA:
     USING CORE-RELAXATION METHOD: PRB 76, 035124 (2007)
     Warning: core-relaxation is an experimental feature
     ----- spin-densities in bohrradius^-3 -----
               bare            GIPAW           core-relax      total
     O    1        0.006667        0.337362       -0.203429        0.140600
     H    2       -0.008880       -0.006290        0.000000       -0.015170
     H    3       -0.008875       -0.006286        0.000000       -0.015161
     ----- Fermi contact in G -----
               bare            GIPAW           core-relax      total
     O    1       -1.442135      -72.971400       44.001759      -30.411776
     H    2      -14.163000      -10.031959        0.000000      -24.194959
     H    3      -14.155300      -10.026495        0.000000      -24.181794

and form 4.3.1:
    PRINCIPAL AXIS OF THE DIPOLAR COUPLINGS:
     O    1    Axx=   57.6608    axis=(  0.999999  0.001114  0.000000)
     O    1    Ayy=   59.4429    axis=( -0.001114  0.999999  0.000005)
     O    1    Azz= -117.1037    axis=(  0.000000 -0.000005  1.000000)
 
     H    2    Axx=   -7.1733    axis=(  0.000000 -0.000002  1.000000)
     H    2    Ayy=  -23.8785    axis=(  0.554300 -0.832317 -0.000001)
     H    2    Azz=   31.0518    axis=(  0.832317  0.554300  0.000001)
 
     H    3    Axx=   -7.1726    axis=(  0.000000 -0.000002  1.000000)
     H    3    Ayy=  -23.8778    axis=( -0.554303 -0.832315 -0.000001)
     H    3    Azz=   31.0505    axis=(  0.832315 -0.554303 -0.000001)
 
 
     SPIN DENSITIES IN bohrradius^-3 WITHOUT ZORA:
     Warning: core-relaxation is an experimental feature
               bare            GIPAW           core-relax      total
     O    1        0.006667        0.337358       -0.292887        0.051138
     H    2       -0.008880       -0.006290        0.000000       -0.015169
     H    3       -0.008875       -0.006286        0.000000       -0.015161
 
     ISOTROPIC (FERMI-CONTACT) COUPLINGS WITHOUT ZORA:
     Warning: core-relaxation is an experimental feature
               bare            GIPAW           core-relax      total
     O    1       -1.442085      -72.970443       63.351469      -11.061059
     H    2      -14.162531      -10.031552        0.000000      -24.194083
     H    3      -14.154765      -10.026040        0.000000      -24.180805


So, could tell me that which is correct one? Additionally, is it possible for current GIPAW to calculate NMR/EPR properties to "metallic-like" systems using smearing?

Thanks and Regards
Jarkko Vähäkangas (PhD cand.)
University of oulu, Finland