Re: [Wien] how to control occupancy matrix

2019-08-13 Thread Gavin Abo
You probably have to look at the "Occupation Matrix Calculation Steps" and "DFT+SO+U Calculation Steps", then come up with a combined set of steps. Occupation Matrix Calculation Steps https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18895.html https://www.mail-archive.com/wien

Re: [Wien] how to control occupancy matrix

2019-08-13 Thread Ranasinghe, Jayangani
let me know how the rows > in case.dmat are labled?? > > > Thank you very much for your time > > Jayangani > > > *From:* Wien on behalf of > t...@theochem.tuwien.ac.at > *Sent:* Friday, July

Re: [Wien] how to control occupancy matrix

2019-07-31 Thread Ranasinghe, Jayangani
Thank you sir. Now it is clear, I didn't thought about the imaginary part at the first sight! From: Wien on behalf of Peter Blaha Sent: Tuesday, July 30, 2019 11:47:36 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] how to control occupancy m

Re: [Wien] how to control occupancy matrix

2019-07-30 Thread Peter Blaha
tuwien.ac.at *Sent:* Friday, July 26, 2019 6:06:05 AM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] how to control occupancy matrix Hi, The steps are: 1) Edit the files case.dmatup and case.dmatdn and manually change the occupation. To understand the format of case.dmatup/dn, you

Re: [Wien] how to control occupancy matrix

2019-07-30 Thread Laurence Marks
okay for me. But can someone please let me know how the rows in > case.dmat are labled?? > > > Thank you very much for your time > > Jayangani > > -- > *From:* Wien on behalf of > t...@theochem.tuwien.ac.at > *Sent:* Friday, July 26,

Re: [Wien] how to control occupancy matrix

2019-07-30 Thread Ranasinghe, Jayangani
m.tuwien.ac.at Sent: Friday, July 26, 2019 6:06:05 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] how to control occupancy matrix Hi, The steps are: 1) Edit the files case.dmatup and case.dmatdn and manually change the occupation. To understand the format of case.dmatup/dn, you have

Re: [Wien] how to control occupancy matrix

2019-07-26 Thread Ranasinghe, Jayangani
for WIEN2k users Subject: Re: [Wien] how to control occupancy matrix Hi, The steps are: 1) Edit the files case.dmatup and case.dmatdn and manually change the occupation. To understand the format of case.dmatup/dn, you have to look at how these files are read in $WIENROOT/SRC_orb/init.f (search

Re: [Wien] how to control occupancy matrix

2019-07-26 Thread tran
F. Tran On Friday 2019-07-26 13:35, Ranasinghe, Jayangani wrote: Date: Fri, 26 Jul 2019 13:35:23 From: "Ranasinghe, Jayangani" Reply-To: A Mailing list for WIEN2k users To: "wien@zeus.theochem.tuwien.ac.at" Subject: [Wien] how to control occupancy matrix Dear wien2k comm

[Wien] how to control occupancy matrix

2019-07-26 Thread Ranasinghe, Jayangani
Dear wien2k community What is the procedure to control the occupancy matrix in Wien2k to tackle the meta-stable states of f-electron system? Thank you Jayangani ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.