Re: [SIESTA-L] How to get the net charge of individual atom

Hi U may try vornoi charge option  Sent from Samsung Mobile Original message From: Barnali Bhattacharya Date:08/09/2016 7:49 AM (GMT+05:30) To: siesta-l@uam.es Subject: Re: [SIESTA-L] How to get the net charge of individual atom Dear Camps,

Re: [SIESTA-L] How to get the net charge of individual atom

In your output: Mulliken: Atomic and Orbital Populations: lines 488 - 525 Hirshfeld Net Atomic Populations: lines 1065 - 1082 []'s, Camps On Wed, Sep 7, 2016 at 11:19 PM, Barnali Bhattacharya < barnalidgbh...@gmail.com> wrote: > Dear Camps, Максим Арсентьев >

Re: [SIESTA-L] How to get the net charge of individual atom

Dear Camps, Максим Арсентьев Thank you for quick reply. Actually I am interested in net charge of individual atom by using siesta.could you please help me? On Thu, Sep 8, 2016 at 6:44 AM, I. Camps wrote: > Hello, > >

Re: [SIESTA-L] How to get the net charge of individual atom

Hello, Are not there the charges for each individual atom in your output? The atomic charge is a quantity very difficult to define. There are various methods (Mulliken, Hirsfield, Bader, etc.). The worse (very basis set dependent) is Mulliken. []'s, Camps On Wed, Sep 7, 2016 at 2:01 PM,

[SIESTA-L] "The electrodes are not situated in the same coordinates. Please correct." error

Dear all, i am using siesta-4.0 to do transport calculations,it prints thsi error and stops "The electrodes are not situated in the same coordinates. Please correct." wha siesta is saying means that the the coordinates of electrodes from elect.TSHS are "different" from those in the system.

Re: [SIESTA-L] How to get the net charge of individual atom

Mulliken are quite good, http://faculty.ims.uconn.edu/~alpay/Selected_Publications/2007_JPCM01.pdf 2016-09-07 21:01 GMT+04:00 Barnali Bhattacharya : > Dear Sir/Madam > > I am a siesta user and trying to calculate net charge of individual atom > of bilayer graphene

[SIESTA-L] How to get the net charge of individual atom

Dear Sir/Madam I am a siesta user and trying to calculate net charge of individual atom of bilayer graphene system. From the output I am getting Hirshfeld Net Atomic Populations as well as Mulliken charge. Could you please guide me to get the net charge of individual atom? Any help will be

[SIESTA-L] fortran run time error with gnubands

when i try to run gnubands in siesta-4.1-b1 i get the following error hp@jks /cygdrive/f/siesta-4.1-b1/util/bands $ ./gnubands nanotube-c-5-0.bands > up.dat At line 143 of file gnubands.f90 (unit = 100, file = 'nanotube-c-5-0.bands') Fortran runtime error: Bad integer for item 1 in list input