[QE-users] Transferred hyperfine coupling constants in TM-oxides

Davide Ceresoli davide.ceresoli at cnr.it
Wed Apr 18 13:19:32 CEST 2018


Dear Kris,
the core-relaxation feature of GIPAW is extremely experimental.
It's based on a perturbation approach which might not be adequate
in all cases.

Could you try with the attached pseudopotential? this one has 3 valence
electrons for Li and a cutoff between 120 and 150 Ry should be sufficient.
This way, the polarization of the 1s electrons should be described at a
better level.

However, we are also working on similar Li-battery materials, comparing to
experiments and Crystal14+B3LYP calculations, and in some cases we are
not able to reproduce the Li hyperfine cc.

Good luck for your calculations.

Davide


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On 04/17/2018 06:45 PM, Kris Harris wrote:
> Hi,
>
> I'm starting out with QE and am attempting to learn by repeating some 
> literature results for hyperfine coupling constants for Li in Li2MnO3.
>
> Capsoni et. al in 1997 Phys. Rev. B. list the experimental value for A as 4.31 
> MHz for one site (there are 2 other sites at essentially half that A)
>
> Mali. et al. were able to reproduce that value very well in Chem. Comm. in 
> 2010 (DOI:10.1039/c003065a) using QE with the GIPAW module.  I'm attempting to 
> reproduce that result, following their method as close as possible.
>
> I used dist.x to attempt to verify the structure, and did some convergence 
> tests with respect to ecutwfc and k-points to make sure the calculations was 
> reasonable. I also verified that the binary I have reproduced the H2O+ test 
> case included in the distribution.
>
> The result I get is quite a long ways off (0.06 MHz and -7 MHz instead of ~4.3 
> and ~2.15 MHz).
>
> Any help on what I've managed to do wrong here would be greatly appreciated.
>
>
>

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<UPF version="2.0.1">
  <PP_INFO>
    Generated using "atomic" code by A. Dal Corso  v.6.1 svn rev. 13534M
    Author: D.C.
    Generation date: 13Dec2017
    Pseudopotential type: NC
    Element: Li
    Functional: PBESOL

    Suggested minimum cutoff for wavefunctions:   0. Ry
    Suggested minimum cutoff for charge density:   0. Ry
    The Pseudo was generated with a Scalar-Relativistic Calculation
    L component and cutoff radius for Local Potential:  0   0.9000
    Pseudopotential contains additional information for GIPAW reconstruction.

    Valence configuration: 
    nl pn  l   occ       Rcut    Rcut US       E pseu
    2P  2  1  0.00      1.700      1.700    -0.342340
    3P  3  1  0.00     10.662     10.662    -0.132240
    1S  1  0  2.00      0.397      0.397    -4.398495
    2S  2  0  0.00      2.848      2.848    -0.485400
    Generation configuration:
    2P  2  1  0.00      1.700      1.700    -0.342341
    1S  1  0  2.00      0.900      0.900    -4.398488

    Pseudization used: troullier-martins
<PP_INPUTFILE>
 &input
        title = 'Li'
	prefix = 'li'
        zed = 3
        dft = 'pbesol'
	rel = 1
        iswitch = 3
        beta = 0.2
        xmin = -8.0, dx = 0.01
        nld = 3, rlderiv = 2.2, eminld  = -5.0, emaxld  = 5.0, deld = 0.005
 /
4
1S  1  0  2.0  1
2S  2  0  0.0  1
2P  2  1  0.0  1
3P  3  1  0.0  1
 &inputp
	pseudotype = 1
   	lloc = 0
   	tm = .true.
   	file_pseudopw = 'Li.pbe-tm-semi-gipaw-dc.UPF'
        lgipaw_reconstruction = .true.
        author = 'D.C.'
 /
2
2P  2  1  0.0  0.00  1.70  1.70
1S  1  0  2.0  0.00  0.90  0.90
 &test
   ecutmin = 40
   ecutmax = 100
   decut   = 10
 /
4
2P  2  1  0.0  0.00  1.70  1.70
3P  3  1  0.0  0.00  1.70  1.70
1S  1  0  2.0  0.00  0.90  0.90
2S  2  0  0.0  0.00  0.90  0.90

</PP_INPUTFILE>
  </PP_INFO>
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</UPF>


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