Dear all,
According to VASP manual, CHGCAR is written by
WRITE(IU,FORM) (((C(NX,NY,NZ),NX=1,NGXC),NY=1,NGYZ),NZ=1,NGZC)
But from this I can not understand the structure of CHGCAR with 5 column.
Anybody can explain to me the stucture of CHGCAR
Thank very much!
CHGCAR structure
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opvu
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CHGCAR structure
Last edited by opvu on Tue May 09, 2006 4:50 pm, edited 1 time in total.
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graeme
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CHGCAR structure
The data can be written with a formatted statement such as:
WRITE(IU,'(5E18.11)') (((C(NX,NY,NZ), &
& NX=1,NGXC),NY=1,NGYC),NZ=1,NGZC)
The 5 columns have no significance except that the resulting
lines are of a reasonable length.
WRITE(IU,'(5E18.11)') (((C(NX,NY,NZ), &
& NX=1,NGXC),NY=1,NGYC),NZ=1,NGZC)
The 5 columns have no significance except that the resulting
lines are of a reasonable length.
Last edited by graeme on Tue May 09, 2006 7:11 pm, edited 1 time in total.
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sjtuzhanglei
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Re: CHGCAR structure
May I know the format of CHGCAR in a spin polarized calculation?
Is it that (spin-up)+(spin-down), (spin-up)-(spin-down) the most immediate factor, and then NGX, NGY, NGZ as the non-spin polarized CHGCAR?
I need to confirm this before I seperate total charge density and spin charge density.
Thank you!
Is it that (spin-up)+(spin-down), (spin-up)-(spin-down) the most immediate factor, and then NGX, NGY, NGZ as the non-spin polarized CHGCAR?
I need to confirm this before I seperate total charge density and spin charge density.
Thank you!