Re: [Wien] how to control occupancy matrix
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@zeus.theochem.tuwien.ac.at/msg07595.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18901.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12670.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18051.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12771.html DFT+SO+U Calculation Steps https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13383.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05130.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17289.html dmat[up/dn] format https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18914.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg02116.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12752.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14253.html On 8/13/2019 9:34 AM, Ranasinghe, Jayangani wrote: Dear experts What is the procedure to control the occupation matrix when SOC included? Thank you Prasad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] how to control occupancy matrix
Dear experts What is the procedure to control the occupation matrix when SOC included? Thank you Prasad From: Wien on behalf of Peter Blaha Sent: Tuesday, July 30, 2019 11:47 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] how to control occupancy matrix Obviously, the dmat numbers are complex, i.e. you have the real and imaginary part of each element in case.dmatup/dn and thus 14 numbers in each row. Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani: > Dear Wien2k community > > > I couldn't fully understand the format of case.dmatup/dn. > > As Dr. Tran said, in init.f, I could see > "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)" > > > However, I couldn't match it with my output. > > > 1 atom density matrix > 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system > 2.3099740451500E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.6763253156769E-01 0.0E+00 > 0.0E+00 0.0E+00 > 5.4557511928039E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 3.0032529797258E-02 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.2530979619819E-01 0.0E+00 > 0.0E+00 0.0E+00 > -2.7026102102781E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 5.3488899712734E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > -2.7026102102781E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.2530979619819E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.0032529797258E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 5.4557511928039E-02 0.0E+00 > 0.0E+00 0.0E+00 > -1.6763253156769E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 2.3099740451500E-01 0.0E+00 > > > > in the corresponding case.scf2 I see: > Density matrix block, real part. L= 3 > 0.23097 0.0 0.15582 0.0 -0.17306 0.0 -0.16764 > 0.0 0.05457 0.0 0.00844 0.0 0.03003 0.0 > 0.15582 0.0 0.32532 0.0 -0.27026 0.0 -0.17306 > 0.0 0.00844 0.0 0.05347 0.0 0.00844 0.0 > -0.17306 0.0 -0.27026 0.0 0.32532 0.0 0.15582 > 0.0 0.03003 0.0 0.00844 0.0 0.05457 0.0 > -0.16764 0.0 -0.17306 0.0 0.15582 0.0 0.23097 > > case.scf2 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, 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 to look at how these files are read in > $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements). > > 2) execute "x orb -up" and "x orb -dn" to gene
Re: [Wien] how to control occupancy matrix
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 matrix Obviously, the dmat numbers are complex, i.e. you have the real and imaginary part of each element in case.dmatup/dn and thus 14 numbers in each row. Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani: > Dear Wien2k community > > > I couldn't fully understand the format of case.dmatup/dn. > > As Dr. Tran said, in init.f, I could see > "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)" > > > However, I couldn't match it with my output. > > > 1 atom density matrix > 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system > 2.3099740451500E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.6763253156769E-01 0.0E+00 > 0.0E+00 0.0E+00 > 5.4557511928039E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 3.0032529797258E-02 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.2530979619819E-01 0.0E+00 > 0.0E+00 0.0E+00 > -2.7026102102781E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 5.3488899712734E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > -2.7026102102781E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.2530979619819E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.0032529797258E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 5.4557511928039E-02 0.0E+00 > 0.0E+00 0.0E+00 > -1.6763253156769E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 2.3099740451500E-01 0.0E+00 > > > > in the corresponding case.scf2 I see: > Density matrix block, real part. L= 3 > 0.23097 0.0 0.15582 0.0 -0.17306 0.0 -0.16764 > 0.0 0.05457 0.0 0.00844 0.0 0.03003 0.0 > 0.15582 0.0 0.32532 0.0 -0.27026 0.0 -0.17306 > 0.0 0.00844 0.0 0.05347 0.0 0.00844 0.0 > -0.17306 0.0 -0.27026 0.0 0.32532 0.0 0.15582 > 0.0 0.03003 0.0 0.00844 0.0 0.05457 0.0 > -0.16764 0.0 -0.17306 0.0 0.15582 0.0 0.23097 > > case.scf2 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, 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 to look at how these files are read in > $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements). > > 2) execute "x orb -up" and "x orb -dn" to generate c
Re: [Wien] how to control occupancy matrix
Obviously, the dmat numbers are complex, i.e. you have the real and imaginary part of each element in case.dmatup/dn and thus 14 numbers in each row. Am 31.07.2019 um 01:54 schrieb Ranasinghe, Jayangani: Dear Wien2k community I couldn't fully understand the format of case.dmatup/dn. As Dr. Tran said, in init.f, I could see "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)" However, I couldn't match it with my output. 1 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 2.3099740451500E-01 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 -1.6763253156769E-01 0.0E+00 0.0E+00 0.0E+00 5.4557511928039E-02 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 3.0032529797258E-02 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 3.2530979619819E-01 0.0E+00 0.0E+00 0.0E+00 -2.7026102102781E-01 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 5.3488899712734E-02 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 -2.7026102102781E-01 0.0E+00 0.0E+00 0.0E+00 3.2530979619819E-01 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 3.0032529797258E-02 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 5.4557511928039E-02 0.0E+00 0.0E+00 0.0E+00 -1.6763253156769E-01 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 2.3099740451500E-01 0.0E+00 in the corresponding case.scf2 I see: Density matrix block, real part. L= 3 0.23097 0.0 0.15582 0.0 -0.17306 0.0 -0.16764 0.0 0.05457 0.0 0.00844 0.0 0.03003 0.0 0.15582 0.0 0.32532 0.0 -0.27026 0.0 -0.17306 0.0 0.00844 0.0 0.05347 0.0 0.00844 0.0 -0.17306 0.0 -0.27026 0.0 0.32532 0.0 0.15582 0.0 0.03003 0.0 0.00844 0.0 0.05457 0.0 -0.16764 0.0 -0.17306 0.0 0.15582 0.0 0.23097 case.scf2 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, 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 to look at how these files are read in $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements). 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and case.vorbdn. 3) Do a calculation with the option -orbc: runsp_lapw -orbc ... This calculation will force the system to have the chosen occupation. 4) Save the calculation with save_lapw 5) Do the final calculation with -orb: runsp_lapw -orb ... 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 community What is the procedure to control the occup
Re: [Wien] how to control occupancy matrix
Compare the numbers -- it should be obvious! _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Jul 31, 2019, 00:55 Ranasinghe, Jayangani wrote: > Dear Wien2k community > > > I couldn't fully understand the format of case.dmatup/dn. > > As Dr. Tran said, in init.f, I could see > "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)" > > > However, I couldn't match it with my output. > > > 1 atom density matrix > 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system > 2.3099740451500E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.6763253156769E-01 0.0E+00 > 0.0E+00 0.0E+00 > 5.4557511928039E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 3.0032529797258E-02 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.2530979619819E-01 0.0E+00 > 0.0E+00 0.0E+00 > -2.7026102102781E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 5.3488899712734E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > -2.7026102102781E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.2530979619819E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 3.0032529797258E-02 0.0E+00 > 0.0E+00 0.0E+00 > 8.4579052885079E-03 0.0E+00 > 0.0E+00 0.0E+00 > 5.4557511928039E-02 0.0E+00 > 0.0E+00 0.0E+00 > -1.6763253156769E-01 0.0E+00 > 0.0E+00 0.0E+00 > -1.7305140818674E-01 0.0E+00 > 0.0E+00 0.0E+00 > 1.5580860594598E-01 0.0E+00 > 0.0E+00 0.0E+00 > 2.3099740451500E-01 0.0E+00 > > > > in the corresponding case.scf2 I see: > Density matrix block, real part. L= 3 > 0.23097 0.0 0.15582 0.0 -0.17306 0.0 -0.16764 > 0.0 0.05457 0.0 0.00844 0.0 0.03003 0.0 > 0.15582 0.0 0.32532 0.0 -0.27026 0.0 -0.17306 > 0.0 0.00844 0.0 0.05347 0.0 0.00844 0.0 > -0.17306 0.0 -0.27026 0.0 0.32532 0.0 0.15582 > 0.0 0.03003 0.0 0.00844 0.0 0.05457 0.0 > -0.16764 0.0 -0.17306 0.0 0.15582 0.0 0.23097 > > case.scf2 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, 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 to look at how these files are read in > $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements). > > 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and > case.vorbdn. > > 3) Do a calculation with the option -orbc: > runsp_lapw -orbc ... > This calculation will force the system to have the chosen occupation. > > 4) Save the calculation with save_lapw > > 5) Do the final calculation with -orb: > runsp_l
Re: [Wien] how to control occupancy matrix
Dear Wien2k community I couldn't fully understand the format of case.dmatup/dn. As Dr. Tran said, in init.f, I could see "read(ifile,201)(dmat(jat,ljat,m,mp,isp),mp=-l,l)" However, I couldn't match it with my output. 1 atom density matrix 3 0.00 0.00 0.00 L, Lx,Ly,Lz in global orthogonal system 2.3099740451500E-01 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 -1.6763253156769E-01 0.0E+00 0.0E+00 0.0E+00 5.4557511928039E-02 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 3.0032529797258E-02 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 3.2530979619819E-01 0.0E+00 0.0E+00 0.0E+00 -2.7026102102781E-01 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 5.3488899712734E-02 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 -2.7026102102781E-01 0.0E+00 0.0E+00 0.0E+00 3.2530979619819E-01 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 3.0032529797258E-02 0.0E+00 0.0E+00 0.0E+00 8.4579052885079E-03 0.0E+00 0.0E+00 0.0E+00 5.4557511928039E-02 0.0E+00 0.0E+00 0.0E+00 -1.6763253156769E-01 0.0E+00 0.0E+00 0.0E+00 -1.7305140818674E-01 0.0E+00 0.0E+00 0.0E+00 1.5580860594598E-01 0.0E+00 0.0E+00 0.0E+00 2.3099740451500E-01 0.0E+00 in the corresponding case.scf2 I see: Density matrix block, real part. L= 3 0.23097 0.0 0.15582 0.0 -0.17306 0.0 -0.16764 0.0 0.05457 0.0 0.00844 0.0 0.03003 0.0 0.15582 0.0 0.32532 0.0 -0.27026 0.0 -0.17306 0.0 0.00844 0.0 0.05347 0.0 0.00844 0.0 -0.17306 0.0 -0.27026 0.0 0.32532 0.0 0.15582 0.0 0.03003 0.0 0.00844 0.0 0.05457 0.0 -0.16764 0.0 -0.17306 0.0 0.15582 0.0 0.23097 case.scf2 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, 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 to look at how these files are read in $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements). 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and case.vorbdn. 3) Do a calculation with the option -orbc: runsp_lapw -orbc ... This calculation will force the system to have the chosen occupation. 4) Save the calculation with save_lapw 5) Do the final calculation with -orb: runsp_lapw -orb ... 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 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
Re: [Wien] how to control occupancy matrix
Dear Dr. Tran and Dr.Gavin Abo Thank you for your responses. I will try through those and let you know any difficulties. Thank you Jayangani From: Wien on behalf of t...@theochem.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 to look at how these files are read in $WIENROOT/SRC_orb/init.f (search for the read(ifile) statements). 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and case.vorbdn. 3) Do a calculation with the option -orbc: runsp_lapw -orbc ... This calculation will force the system to have the chosen occupation. 4) Save the calculation with save_lapw 5) Do the final calculation with -orb: runsp_lapw -orb ... 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 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.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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 for the read(ifile) statements). 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup and case.vorbdn. 3) Do a calculation with the option -orbc: runsp_lapw -orbc ... This calculation will force the system to have the chosen occupation. 4) Save the calculation with save_lapw 5) Do the final calculation with -orb: runsp_lapw -orb ... 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 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.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
