From owner-chemistry@ccl.net Sun Nov 9 10:58:01 2014 From: "=?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= hayak---ariel.ac.il" To: CCL Subject: CCL: Core ionization potential calculation in VASP Message-Id: <-50724-141109053349-24255-x993cI0q6ynu9BmTbzCDEg]_[server.ccl.net> X-Original-From: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= Content-Language: he-IL Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="windows-1255" Date: Sun, 9 Nov 2014 10:30:47 +0000 MIME-Version: 1.0 Sent to CCL by: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= [hayak^ariel.ac.il] Ionization energy is defined for an atom/molecule in vacumm, so you have to take a single atom/molecule in your POSCAR, calculate it's energy and then repit the calculation writeing NELECT =n-1 in the INCAR. n - total No. of electrons. The difference of the energies is the ionization energy by definition. It is possible, but I am not sure that VASP is the best program to calculate Ionization energy. Haya -----Original Message----- > From: owner-chemistry+hayak==ariel.ac.il]^[ccl.net [mailto:owner-chemistry+hayak==ariel.ac.il]^[ccl.net] On Behalf Of Shawkat Islam shawkatewu++gmail.com Sent: Sunday, November 09, 2014 2:49 AM To: חיה קורנוויץ - דר/Haya Kornweitz - Dr' Subject: CCL: Core ionizzation potential calculation in VASP Sent to CCL by: "Shawkat Islam" [shawkatewu:gmail.com] Dear CCL users, I am a new VASP user. I want to calculate core ioniztion potential. Is it possible to calculate in VASP. If yes, could you please guide me how to do so? What changes should I have to make in the INCAR and POSCAR? Thanks. Shawkat Australia sislam|swin.edu.auhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Nov 9 12:38:01 2014 From: "Michael Sluydts michael.sluydts]=[ugent.be" To: CCL Subject: CCL: Core ionization potential calculation in VASP Message-Id: <-50725-141109122815-13281-5i7/x4uYWhIfaTPgLwENxQ#%#server.ccl.net> X-Original-From: Michael Sluydts Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=windows-1255; format=flowed Date: Sun, 09 Nov 2014 18:28:04 +0100 MIME-Version: 1.0 Sent to CCL by: Michael Sluydts [michael.sluydts()ugent.be] Maybe as an addendum, if you do try VASP for this you should use a large enough box ( such as 20 by 20.5 by 21 to induce some assymetry). It's also recommended to set the spin of the system using NUPDOWN (or MAGMOM) and keep an eye on the occupation of the energy levels in the OUTCAR (k-point no 1 etc). Note that this strategy is valid for cations. For anions the extra electrons will have a very long tail in charge density (possibly requiring large boxes) and converge badly. Best regards, Michael Sluydts /Haya Kornweitz - Dr' hayak---ariel.ac.il schreef op 9/11/2014 11:30: > Sent to CCL by: =?windows-1255?B?5+nkIPfl+PDl5en1IC0g4/gvSGF5YSBLb3Jud2VpdHogLSBEcic=?= > [hayak^ariel.ac.il] > > Ionization energy is defined for an atom/molecule in vacumm, so you have to take a single atom/molecule in your POSCAR, calculate it's energy and then repit the calculation writeing > NELECT =n-1 in the INCAR. > n - total No. of electrons. > The difference of the energies is the ionization energy by definition. > It is possible, but I am not sure that VASP is the best program to calculate Ionization energy. > Haya > > > > > -----Original Message----- >> From: owner-chemistry+hayak==ariel.ac.il*o*ccl.net [mailto:owner-chemistry+hayak==ariel.ac.il*o*ccl.net] On Behalf Of Shawkat Islam shawkatewu++gmail.com > Sent: Sunday, November 09, 2014 2:49 AM > To: חיה קורנוויץ - דר/Haya Kornweitz - Dr' > Subject: CCL: Core ionizzation potential calculation in VASP > > > Sent to CCL by: "Shawkat Islam" [shawkatewu:gmail.com] Dear CCL users, > > I am a new VASP user. > > I want to calculate core ioniztion potential. Is it possible to calculate in VASP. If yes, could you please guide me how to do so? What changes should I have to make in the INCAR and POSCAR? > > Thanks. > > Shawkat > Australia > sislam|swin.edu.auhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > From owner-chemistry@ccl.net Sun Nov 9 23:48:00 2014 From: "gajalakshmi gaja2004_15{:}yahoo.co.in" To: CCL Subject: CCL: Thank you Message-Id: <-50726-141109234020-1336-OxIw+I/G7JoWLAjn+HKhbA*o*server.ccl.net> X-Original-From: gajalakshmi Content-Type: multipart/alternative; boundary="1838217022-1464560997-1415594413=:56959" Date: Mon, 10 Nov 2014 12:40:13 +0800 MIME-Version: 1.0 Sent to CCL by: gajalakshmi [gaja2004_15:yahoo.co.in] --1838217022-1464560997-1415594413=:56959 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Dr Zhigang,=0A=0AThank u . I will go through the website and come back= to you, if I have any queries. --1838217022-1464560997-1415594413=:56959 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Dr Zhigang,

Thank u . I wi= ll go through the website and come back to you, if I have any queries.
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