PARCHG with LSORBIT=.TRUE.
Posted: Tue May 03, 2022 2:37 pm
Dear All,
This is topic is already reported without relevant solutions. It is reported in the bug section (forum/viewtopic.php?f=3&t=17832&p=19192 ... soc#p19192), and the reply is locked.
The problem is PARCHG from LSORBIT calculations, show negative values. As mentioned, it is discussed in the forum but without relevant solutions (forum/viewtopic.php?f=4&t=16810&p=17031 ... soc#p17031). Upon LSORBIT, spin-up and spin-down electron densities are not calculated, and PARCHG does not contain relevant numbers, as explained by VASP Admin.
So, how could we get the band decomposed charge density from PARCHG with LSORBIT and without those negative values? What is the format of PARCHG in that case?
Also (generally, not only in the current issue), I got the message of "Calculating partial charge density only with a part of the kpoint set. This may change the weights of the k-points. So I hope you know, what you are doing.", when I did not specify LSEPK in INCAR (so default FALSE is used), however, in that case the weight of each k point is determined normally from the KPOINTS file. Is it OK? or the weight could be changed?
But I did not get that message with LSEPK =.TRUE., however in that case the values of the k-point weights are set to 1 automatically, irrespective to the weight in BZ.
Best regards,
Ibrahim
This is topic is already reported without relevant solutions. It is reported in the bug section (forum/viewtopic.php?f=3&t=17832&p=19192 ... soc#p19192), and the reply is locked.
The problem is PARCHG from LSORBIT calculations, show negative values. As mentioned, it is discussed in the forum but without relevant solutions (forum/viewtopic.php?f=4&t=16810&p=17031 ... soc#p17031). Upon LSORBIT, spin-up and spin-down electron densities are not calculated, and PARCHG does not contain relevant numbers, as explained by VASP Admin.
So, how could we get the band decomposed charge density from PARCHG with LSORBIT and without those negative values? What is the format of PARCHG in that case?
Also (generally, not only in the current issue), I got the message of "Calculating partial charge density only with a part of the kpoint set. This may change the weights of the k-points. So I hope you know, what you are doing.", when I did not specify LSEPK in INCAR (so default FALSE is used), however, in that case the weight of each k point is determined normally from the KPOINTS file. Is it OK? or the weight could be changed?
But I did not get that message with LSEPK =.TRUE., however in that case the values of the k-point weights are set to 1 automatically, irrespective to the weight in BZ.
Best regards,
Ibrahim