From owner-chemistry@ccl.net Thu Nov 13 02:38:00 2008 From: "Stan van Gisbergen vangisbergen{=}scm.com" To: CCL Subject: CCL: DOS Density of States ?? Message-Id: <-38092-081113022953-24097-4RlLy+AQbCub5wbwZT6Myw]~[server.ccl.net> X-Original-From: Stan van Gisbergen Content-Type: multipart/alternative; boundary=Apple-Mail-14--853918395 Date: Thu, 13 Nov 2008 08:29:44 +0100 Mime-Version: 1.0 (Apple Message framework v753.1) Sent to CCL by: Stan van Gisbergen [vangisbergen]_[scm.com] --Apple-Mail-14--853918395 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed Dear Dr. Ramzan Saeed, Thank you for your message. You may send follow up questions to our support E-mail address or the ADF forum on our website. For periodic LCAO DFT calculations you can use the BANDdos GUI utility of our BAND program: For the simplest example see: http://www.scm.com/Doc/Doc2008.01/ BANDGUI/BANDGUI_tutorial/page15.html You can use it to show also partial density of states, for example only d-functions of selected atoms. For ADF itself, you can use the DOS program, which produces text output at the moment: http://www.scm.com/Doc/Doc2008.01/ADF/Analysis/page26.html It also has several unique features, including support for ADF's fragment orbitals. The following options are available for computations by dos: TDOS: Total Density of States GPDOS: Gross Population Density of States OPDOS: Overlap Population Density of States PDOS: Projected Density of States An example input is given here (see also $ADFHOME/examples/adf in your ADF directory): http://www.scm.com/Doc/Doc2008.01/ADF/Examples/page110.html Best regards, Stan van Gisbergen SCM On Nov 10, 2008, at 6:09 PM, Janjua Ramzan Saeed janjua]^[nenu.edu.cn wrote: Sent to CCL by: "Janjua Ramzan Saeed" [janjua()nenu.edu.cn] Hi ! I want to know that how can we calculate DOS (density of states) by using ADF software? Janjua PhD Scholar Northeast Normal University, Changchun, CHINA --Apple-Mail-14--853918395 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=ISO-8859-1

Dear Dr. = Ramzan Saeed,=A0

Thank you for your message.=A0

You may send follow up questions to our support E-mail = address or the ADF forum on our website.=A0

For = periodic LCAO DFT calculations you can use the BANDdos GUI utility of = our BAND program:=A0

For the = simplest example see: http://www.scm.com/Doc/Doc2008.01/BANDGUI/BANDGUI_tutorial/pag= e15.html

You can = use it to show also partial density of states, for example only = d-functions of selected atoms.=A0

For ADF itself, you can use = the DOS program, which produces text output at the = moment:=A0

htt= p://www.scm.com/Doc/Doc2008.01/ADF/Analysis/page26.html

It also has several unique features, including support = for ADF's fragment orbitals.=A0

The following options are available for = computations by dos:

TDOS: Total Density of States
GPDOS: Gross = Population Density of States
OPDOS: Overlap Population Density of = States
PDOS: Projected Density of States

An example input is given here (see also = $ADFHOME/examples/adf in your ADF directory):

ht= tp://www.scm.com/Doc/Doc2008.01/ADF/Examples/page110.html

Best regards,

Stan van = Gisbergen

SCM=A0

On Nov 10, 2008, at 6:09 PM, Janjua Ramzan Saeed = janjua]^[nenu.edu.cn wrote:

Sent to CCL by: "Janjua=A0 Ramzan Saeed" = [janjua()nenu.edu.cn]

Hi !

I want to know that how can we calculate DOS = (density of states) by using

ADF software?

Janjua PhD = Scholar

Northeast Normal University, Changchun, = CHINA

= --Apple-Mail-14--853918395--