[CP2K-user] [CP2K:16366] inconsistency of polarizability between numberical can analytical calculation

[hutter at chem.uzh.ch]

Hi

not all types of ADMM are supported for linear response calculations.
You need ADMM2 to have it work correctly.

With the attached input and the current version of CP2K you can get:

 DEBUG|========================= POLARIZABILITY ================================
 DEBUG| Coordinates     P(numerical)    P(analytical)    Difference    Error [%]
           xx             8.09339322       8.09338182    -0.114E-04       -0.000
           xy             0.00003485       0.00000000    -0.349E-04
           xz             0.46086962       0.46079753    -0.721E-04       -0.016
           yx            -0.00000000      -0.00000000     0.719E-09
           yy             5.61939543       5.61944887     0.534E-04        0.001
           yz            -0.00005344      -0.00000000     0.534E-04
           zx             0.46087054       0.46080066    -0.699E-04       -0.015
           zy             0.00003672      -0.00000000    -0.367E-04
           zz             8.62479594       8.62473967    -0.563E-04       -0.001
 DEBUG|=========================================================================
  POLAR : CheckSum  =                                         0.232591685495E+02

best regards

Juerg Hutter

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "yl z" 
Sent by: cp2k at googlegroups.com
Date: 12/12/2021 09:44AM
Subject: [CP2K:16363] inconsistency of polarizability between numberical can analytical calculation

Hello everyone,

I try to obtain the polarizability by the linear response. However, I found that the polarizability obtained directly by analytical calculation is different with  that of the numerical calculation (plus/minus a small difference in each direction of electric field manually). 
The analytical calculation:
   xx,yy,zz        8.08747        5.74058        8.50890
   xy,xz,yz        0.00000        0.36536       -0.00000
   yx,zx,zy        0.00000        0.36452       -0.00000
The numerical calculation:
 xx,yy,zz        8.26014258       5.78583344        8.76026848
   xy,xz,yz        0.00000        0.43385292       -0.00000
   yx,zx,zy        0.00000        0.43385292  -0.00000
Attached file is my cp2k_input. Does anyone have some ideas about this.
Thanks in advance for any kind help  
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[attachment "h2o.inp" removed by Jürg Hutter/at/UZH]
[attachment "h2o_ef.inp" removed by Jürg Hutter/at/UZH]

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