....blocks of dates in CHGCAR and PARCHG files....
Posted: Fri Nov 03, 2006 4:48 pm
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.
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.