Messages

31

General Questions and Answers / Re: how to solve "computed multigrid residual is greater than the required accuracy"

« on: December 18, 2017, 06:31 »

Calculating Density Matrix : ==================================================

################################################################################
# WARNING                                                                      #
#                                                                              #
# The computed multigrid residual is greater than the required accuracy.       #
#                                                                              #
# Computed residual :   1.13381e-12                                            #
# Required accuracy :   1.00000e-12                                            #
#                                                                              #
################################################################################

32

General Questions and Answers / Re: About VASP file

« on: December 17, 2017, 07:12 »

Thank you very much.

33

General Questions and Answers / Re: how to solve "computed multigrid residual is greater than the required accuracy"

« on: December 16, 2017, 13:57 »

how to solve it? I did transmission calculation  with 2017.2.

34

General Questions and Answers / Re: About VASP file

« on: December 16, 2017, 07:06 »

Isn't that free?

35

General Questions and Answers / Re: Transmission Eigenstates - linear combination of the Bloch states

« on: December 16, 2017, 07:04 »

How to set k-point (ka and kb) in transmission eigenstates?

36

General Questions and Answers / Re: About VASP file

« on: December 15, 2017, 12:02 »

I can export configurtion into VASP format with VNL (2017.2),  but I can not put it into custom scripter(VASP scripter).

37

General Questions and Answers / Re: the partial charge density corresponding to the band structure

« on: December 15, 2017, 08:32 »

Actually, the partial charge density is the squared eigenstate for a given k and eigenvalue.

What's the relationship between partical charge density and bloch states?

38

General Questions and Answers / Re: Hubbard-U Term, Spin Polarization and Geometry Optimization

« on: December 3, 2017, 06:57 »

1. NO, NO2, and O2 are paramagnetic, should dft for  geometry optimization include spin-polarization?
2. If we calculate heavy elements, should dft for  geometry optimization include spin-polarization?

39

General Questions and Answers / Re: Charge Density Plots

« on: November 28, 2017, 06:23 »

What's the main difference between "Charge density" in VASP and "Electron density" in ATK?

40

General Questions and Answers / Re: Charge Density Plots

« on: November 24, 2017, 04:29 »

I have calculated the electron density of graphene under a 0-V/nm and 5-V/nm electric field. How can I plot the electron density difference of these two condictions like this figure.

41

Installation and License Questions / Re: license problem

« on: November 8, 2017, 13:04 »

I have a license of 40 processors. But today only one computer can contact  to license server. Log file warning that no more licenses available. When I shut down this computer, the another will succeed. But the general statistics in LM-X License Server show that Users cuurently logged in: 2.

42

Future Releases / Re: Random Function

« on: November 7, 2017, 09:38 »

Easy method to build defect (like dislocation) in bulk system.

43

Future Releases / Re: Random Function

« on: November 7, 2017, 09:36 »

Line up calculation

44

General Questions and Answers / Re: Born effective charges

« on: November 7, 2017, 03:25 »

Can you send relevant script to my email?   jndxwj@foxmail.com

45

General Questions and Answers / Re: Bader charge analysis

« on: November 3, 2017, 10:28 »

The question is: How to increase the fineness of the grid? Is that k-point or Accuracy or else? Thank you a lot.