[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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