Hi Forum,
i did some LSDA self-consistent calculations (ISPIN=2) to determine the CHGCAR file.
Then i got the PARCHG file from the preconverged WAVECAR file following the manual.
The CHGCAR has (after the lines of Ngx,Ngy, Ngz) two main blocks of numbers:
the first one is (charge_up+charge_down)
the second one is (charge_up-charge_down)
Do you agree with this?
The PARCHG also has two main blocks of numbers:
the first one is (par_charge_up+par_charge_down)
the second one is (par_charge_up-par_charge_down)
Do you agree with this?
Thank you.
....blocks of dates in CHGCAR and PARCHG files....
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brocks
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....blocks of dates in CHGCAR and PARCHG files....
Last edited by brocks on Fri Nov 03, 2006 4:48 pm, edited 1 time in total.
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admin
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....blocks of dates in CHGCAR and PARCHG files....
yes, the files are structured in the same way:
1) charge densities (up+down)
2) spin densities (up-down)
1) charge densities (up+down)
2) spin densities (up-down)
Last edited by admin on Tue Nov 14, 2006 2:15 pm, edited 1 time in total.