[CP2K-user] Vxc for SIC
Xiaoming Wang
wxia... at gmail.com
Wed Jan 1 05:02:45 UTC 2020
Happy new year!
Really appreciate if anyone could confirm my derivation of the XC potential.
Best,
Xiaoming
On Friday, December 27, 2019 at 11:50:58 AM UTC-5, Xiaoming Wang wrote:
>
> Hello all,
>
> I'm trying to implement the SIC scheme proposed in PRB 99, 235139 (2019)
> by Giustino et al.
>
> The new SIC scheme is a minor modification on the one proposed by Mauri
> [PRB 71, 205210 (2005)].
>
> Since the Mauri SIC is implemented in CP2K, incorporation of the Giustino
> scheme should not need
>
> much coding work. The Hartree self-interaction part is similar for all the
> schemes, so I'm only interested
>
> in the XC part. The implementation of the XC part of the Mauri scheme is
> coded in qs_vxc.F.
>
> There are two types of SIC functionals for the Mauri scheme: Mauri_SPZ
> and Mauri_US.
>
> The corresponding SIC corrrected XC functionals are:
>
> Mauri_SPZ: Exc = Exc [ alpha, beta ] - Exc [ alpha - beta, 0 ]
>
> Mauri_US: Exc = Exc [ alpha, beta ] - Exc [ alpha, beta ] + Exc
> [ beta, beta ]
>
> And the XC potentials are:
>
> Mauri_SPZ: Vxc_up = Vxc_up [ alpha, beta ] - Vxc_up [ alpha -
> beta, 0 ]
> Vxc_dn = Vxc_dn [ alpha, beta ] + Vxc_up [
> alpha - beta, 0 ]
>
> Mauri_US: Vxc_up = 0
> Vxc_dn = Vxc_up [ beta, beta ] + Vxc_dn [
> beta, beta ]
>
> For the Giustino scheme, the XC functional is:
>
> Exc = 0.5*Exc [ alpha, beta ] + Exc [ beta, beta ] - 0.5* Exc [
> beta - m, beta ]
>
> where m = alpha - beta. Based on my understanding, the XC potentials are:
>
> Vxc_up = 0.5*Vxc_up [ alpha, beta ] + 0.5*Vxc_up [ beta - m, beta
> ]
>
> Vxc_dn = 0.5*Vxc_dn [ alpha, beta ] + Vxc_up [ beta, beta ] +
> Vxc_dn [ beta, beta ]
>
> -0.5*Vxc_dn [ beta - m, beta ] - Vxc_up [ beta -
> m, beta ]
>
> Please can anyone correct me if my understanding above is wrong.
>
> I implemented the Giustino SIC based on the above equations by slightly
> modifying the US scheme
>
> as already in CP2K. However, I never get convergence for the SCF
> calculations (see part of the log
>
> file below). For the same system, the SPZ and US schemes both can easily
> get convergence.
>
> So I'm wondering if anyone could give me any comments on this?
>
>
>
> Best,
>
> Xiaoming
>
>
>
> --
> 1 OT CG 0.15E+00 14.2 0.00014039 -8153.9988425820
> -8.15E+03
> 2 OT LS 0.10E+00 5.2 -8154.0035499679
> 3 OT CG 0.10E+00 10.6 0.00020232 -8154.0032891957
> -4.45E-03
> 4 OT LS 0.46E-01 6.0 -8154.0015689085
> 5 OT CG 0.46E-01 10.8 0.00009816 -8154.0041296811
> -8.40E-04
> 6 OT LS 0.31E-01 5.1 -8154.0048751897
> 7 OT CG 0.31E-01 13.1 0.00007670 -8154.0046628243
> -5.33E-04
> 8 OT LS 0.26E-01 5.2 -8154.0051281540
> 9 OT CG 0.26E-01 12.0 0.00007395 -8154.0050568034
> -3.94E-04
> 10 OT LS 0.21E-01 6.2 -8154.0053917653
> 11 OT CG 0.21E-01 11.2 0.00007210 -8154.0053264707
> -2.70E-04
> 12 OT LS 0.16E-01 5.3 -8154.0055646935
> 13 OT CG 0.16E-01 10.4 0.00005042 -8154.0055112362
> -1.85E-04
> 14 OT LS 0.15E-01 5.3 -8154.0056327656
> 15 OT CG 0.15E-01 11.4 0.00004942 -8154.0056270301
> -1.16E-04
> 16 OT LS 0.14E-01 5.3 -8154.0057343493
> 17 OT CG 0.14E-01 11.5 0.00004857 -8154.0057262676
> -9.92E-05
> 18 OT LS 0.13E-01 5.4 -8154.0058189369
> 19 OT CG 0.13E-01 10.7 0.00004785 -8154.0058097707
> -8.35E-05
> 20 OT LS 0.11E-01 5.0 -8154.0058883901
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 21.8 0.00004727 -8154.0058790748
> -6.93E-05
> 2 OT LS 0.11E+00 4.7 -8154.0065750586
> 3 OT CG 0.11E+00 10.9 0.00004074 -8154.0064374937
> -5.58E-04
> 4 OT LS 0.13E+00 5.4 -8154.0072008089
> 5 OT CG 0.13E+00 11.3 0.00002783 -8154.0072885701
> -8.51E-04
> 6 OT LS 0.51E+00 5.5 -8154.0078327851
> 7 OT CG 0.51E+00 11.1 0.00007874 -8154.0089341020
> -1.65E-03
> 8 OT LS 0.21E+00 5.2 -8154.0051598661
> 9 OT CG 0.21E+00 11.3 0.00017344 -8154.0086760074
> 2.58E-04
> 10 OT LS 0.98E-01 5.3 -8154.0049564999
> 11 OT CG 0.98E-01 11.2 0.00006510 -8154.0082092588
> 4.67E-04
> 12 OT LS 0.58E-01 5.7 -8154.0086320114
> 13 OT CG 0.58E-01 10.8 0.00003585 -8154.0085028738
> -2.94E-04
> 14 OT LS 0.10E+00 5.3 -8154.0088394530
> 15 OT CG 0.10E+00 12.0 0.00007085 -8154.0090772735
> -5.74E-04
> 16 OT LS 0.44E-01 5.4 -8154.0084763907
> 17 OT CG 0.44E-01 11.1 0.00003408 -8154.0088708613
> 2.06E-04
> 18 OT LS 0.72E-01 5.3 -8154.0090917387
> 19 OT CG 0.72E-01 11.4 0.00005874 -8154.0092230991
> -3.52E-04
> 20 OT LS 0.30E-01 5.5 -8154.0089057509
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 22.0 0.00001421 -8154.0091066057
> 1.16E-04
> 2 OT LS 0.18E+00 5.9 -8154.0092180076
> 3 OT CG 0.18E+00 10.7 0.00005904 -8154.0092398262
> -1.33E-04
> 4 OT LS 0.96E-01 5.5 -8154.0094065127
> 5 OT CG 0.96E-01 11.2 0.00007661 -8154.0094075743
> -1.68E-04
> 6 OT LS 0.42E-01 5.6 -8154.0088928557
> 7 OT CG 0.42E-01 10.9 0.00001444 -8154.0092323658
> 1.75E-04
> 8 OT LS 0.57E-01 5.1 -8154.0092666992
> 9 OT CG 0.57E-01 11.2 0.00001390 -8154.0092787816
> -4.64E-05
> 10 OT LS 0.68E-01 5.2 -8154.0093186446
> 11 OT CG 0.68E-01 10.5 0.00002940 -8154.0093259578
> -4.72E-05
> 12 OT LS 0.26E-01 5.0 -8154.0092084126
> 13 OT CG 0.26E-01 11.0 0.00001386 -8154.0092843540
> 4.16E-05
> 14 OT LS 0.13E-01 5.4 -8154.0092839420
> 15 OT CG 0.13E-01 11.0 0.00001387 -8154.0092841905
> 1.64E-07
> 16 OT LS 0.16E-01 5.4 -8154.0092934733
> 17 OT CG 0.16E-01 11.0 0.00001375 -8154.0092962332
> -1.20E-05
> 18 OT LS 0.20E-01 5.4 -8154.0093077912
> 19 OT CG 0.20E-01 10.4 0.00001362 -8154.0093106170
> -1.44E-05
> 20 OT LS 0.24E-01 5.3 -8154.0093242773
> ----------------------------------- OT
> ---------------------------------------
> ----------------------------------- OT
> ---------------------------------------
> 1 OT CG 0.15E+00 22.4 0.00001343 -8154.0093267803
> -1.62E-05
> 2 OT LS 0.15E+00 5.4 -8154.0094121812
> 3 OT CG 0.15E+00 11.6 0.00007460 -8154.0094132278
> -8.64E-05
> 4 OT LS 0.74E-01 5.3 -8154.0093027278
> 5 OT CG 0.74E-01 10.9 0.00007707 -8154.0094484130
> -3.52E-05
> 6 OT LS 0.33E-01 5.6 -8154.0090697156
> 7 OT CG 0.33E-01 14.3 0.00001494 -8154.0093119312
> 1.36E-04
> 8 OT LS 0.46E-01 6.5 -8154.0093411677
>
> --
>
>
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191231/e1e294cf/attachment.htm>
More information about the CP2K-user
mailing list