[CP2K-user] [CP2K:16363] inconsistency of polarizability between numberical can analytical calculation

yl z yzolzhang at gmail.com
Sun Dec 12 08:44:35 UTC 2021


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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