[CP2K-user] [CP2K:12698] Re: Vxc for SIC

Thomas Kühne tku... at gmail.com
Wed Jan 1 10:02:43 UTC 2020


Dear Xiaoming, 

happy new year as well! Though I can’t say anything definite, but having a quick glance 
into Feliciano’s PRB paper I don’t see any apparent mistake. Regarding your convergence 
issue (which shouldn’t be taken as a test to prove correctness or the opposite!) I want to 
comment that the excessive usage of the OUTER_LOOP and hence too short inner loop 
is not the smartest thing to do and may also lead to the behavior you observe. This is 
particularly true when using the CG minimizer in which case you are only computing 10 
gradients before restarting the inner loop with the default STEPSIZE of 0.15, which in my 
experience is basically  always too large except for trivially cases such as water … 

Cheers, 
Thomas

> Am 01.01.2020 um 06:02 schrieb Xiaoming Wang <wxia... at gmail.com>:
> 
> 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
> 
> --
> 
> 
> 
> 
> -- 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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