Wave function in real space can't reproduce charge density from CHGCAR about vaspbandunfolding

[QijingZheng]

Hi

Yes, there is a difference between VASP PARCHG and the charge density calculated by my script.

The reason is that may code only deals with WAVECAR file, which contains only the information of the pseudo-wavefunction. Therefore, the charge density obtained by my code is the pseudo-charge density, which does not include the charge density within the PAW augmentation sphere. On the other hand, if you look into the source code of VASP, e.g. line 1193, pardens.F vasp.5.4.4, you could see that VASP call the DEPLE subroutine, which is defined in line 2748 of us.F and adds the augmentation-density to the pseudo charge density.

Best
Qijing

[QianM-19]

Hi Qijing, That makes much more sense, thank you very much for your reply! Thanks! Qian

…

On Thu, Apr 30, 2020 at 3:13 AM 郑奇靖 ***@***.***> wrote: Hi Yes, there is a difference between VASP PARCHG and the charge density calculated by my script. The reason is that may code only deals with WAVECAR file, which contains only the information of the pseudo-wavefunction. Therefore, the charge density obtained by my code is the pseudo-charge density, which does not include the charge density within the PAW augmentation sphere. On the other hand, if you look into the source code of VASP, e.g. line 1193, pardens.F vasp.5.4.4, you could see that VASP call the DEPLE subroutine, which is defined in line 2748 of us.F and adds the augmentation-density to the pseudo charge density. Best Qijing — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#9 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/APKOLZHEUN3KTYRGTOC5SQ3RPEXLHANCNFSM4MQMJ3XA> .

-- Qian Meng Graduate Research Assistant Laboratory for Advanced Semiconductor Epitaxy (LASE) Department of Electrical and Computer Engineering The University of Texas at Austin E-mail: [email protected] Mobile: [phone]