Re: [Wien] DFT+U supercell calculation
case.indm and inorb are not so much of a problem. Simply put for every Cu atom (look into your supercell struct file AFTER all symmetries/equivalent atoms has been found) the corresponding lines. More complicated is to build the proper supercell struct file. CuO has an AFM structure and this should also be obeyed in the supercell. You need to label spin-up atoms and spin-dn atoms as Cu1, Cu2, and after nn/sgroup you have to generate case.inst using instgen -ask providing the proper spin-up or dn configuration. Whether Y-4d needs a U remains to be tested, most likely this is not very important. Am 23.05.2023 um 07:32 schrieb Murat Aycibin: Hi all I want to perform supercell calculation with DFT+U. I build supercell of CuO and doped it with Y. I need to arrange case.indm and case.inorb file. How i can arrange them? As you know that Cu has d orbital and also Y has d orbital. ı build 2*1*2 supercell. thanks in advance -- Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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 -- --- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email:peter.bl...@tuwien.ac.at WWW:http://www.imc.tuwien.ac.at WIEN2k:http://www.wien2k.at - ___ 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] DFT+U supercell calculation
Hi all I want to perform supercell calculation with DFT+U. I build supercell of CuO and doped it with Y. I need to arrange case.indm and case.inorb file. How i can arrange them? As you know that Cu has d orbital and also Y has d orbital. ı build 2*1*2 supercell. thanks in advance -- Doc Dr. Murat Aycibin Van Yuzuncu Yil Universitesi Fizik Bolumu ___ 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] DFT+U method (f-electron system)
Dear Experts, I am calculating on magnetic properties such as MAE of Sm-Fe system with version Wien2k - 19.1 I think my SOC calculations are correct that before adding U value. Because adding U=1eV, MAE value decreased between 14meV to -13meV and U value increases MAE value linearly decreased. I checked both structures that grouped and ungrouped structures. Is it possible to changes just U=1eV can decreases 14meV to -13meV? I attached input files of my grouped structure, case.inorb file: 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AMF, 1..SIC, 2..HFM 0.074 0.0U J (Ry) Note: you can also use U_eff = U-J and J=0 Here is using my criteria details: -ec 0.01, -fc 0.5 -number of k-points : 512 [http://webmail.incheon.ac.kr/ReadReceipt.ashx?id=stev5xVhpUiuXrzQERc0qQ%3d%3d] ___ 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] DFT+U method
Thank you very much for your detailed reply. Best! ke > -原始邮件- > 发件人: t...@theochem.tuwien.ac.at > 发送时间: 2019-08-29 15:48:55 (星期四) > 收件人: "A Mailing list for WIEN2k users" > 抄送: > 主题: Re: [Wien] DFT+U method > > U and J are treated independently (in the code there exists > no variable Ueff=U-J). It is only in case.inorb that you can > choose Ueff=U-J by setting J=0. > > On Thursday 2019-08-29 09:39, 杨柯 wrote: > > >Date: Thu, 29 Aug 2019 09:39:37 > >From: 杨柯 > >Reply-To: A Mailing list for WIEN2k users > >To: A Mailing list for WIEN2k users > >Subject: Re: [Wien] DFT+U method > > > > Thank you very much for your reply. > > > > I'm very sorry that my question wse not clear. > > > > My question is that when the SIC method was used, > > Does it mean the software is not going to calculate U and J independently? > > It's defined by a variable called Ueff instead. > > > > I think the paper you recommended should answer this question. > > > > Best! > > ke > > > >> -原始邮件- > >> 发件人: t...@theochem.tuwien.ac.at > >> 发送时间: 2019-08-29 15:16:36 (星期四) > >> 收件人: "A Mailing list for WIEN2k users" > >> 抄送: > >> 主题: Re: [Wien] DFT+U method > >> > >> Hi, > >> > >> The two settings are not equivalent, but should give quite similar > >> depending on the case. There is short discussion on that in Sec. III of > >> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103 > >> > >> I don't understand your question > >> "Is the J value does not work when I use the SIC method?" > >> > >> FT > >> > >> On Thursday 2019-08-29 08:57, 杨柯 wrote: > >> > >>> Date: Thu, 29 Aug 2019 08:57:42 > >>> From: 杨柯 > >>> Reply-To: A Mailing list for WIEN2k users > >>> > >>> To: wien > >>> Subject: [Wien] DFT+U method > >>> > >>> > >>> Dear Experts, > >>> > >>> I'm testing the DFT+U part right now. I'm a little confused here and > >>> hoping one of you could help me out. > >>> > >>> The ORB part of Wien2K-Usersguide has a detailed description of the three > >>> different methods of LDA+U. > >>> > >>> The effective U approach (SIC) is recommended. > >>> > >>> The following is an example of the case.inorb file. > >>> > >>> top of file: case.inorb > >>> > >>> 1 1 0 nmod, natorb, ipr > >>> > >>> PRATT,1.0 mixmod, amix > >>> > >>> 1 1 2 iatom nlorb, lorb > >>> > >>> 1 nsic (LDA+U(SIC) used) > >>> > >>> 0.52 0.0 U J > >>> > >>> bottom of file: > >>> > >>> In this case, the U=0.52 Ry, J=0.0 Ry with Ueff= 0.52 Ry. > >>> > >>> if I use U=0.72 Ry, J=0.2 Ry with Ueff= 0.52 Ry. > >>> > >>> Those two settings are the same or not. > >>> > >>> Is the J value does not work when I use the SIC method? > >>> > >>> Thank you in advance. > >>> > >>> -- > >>> > >>> Yours sincerely, > >>> > >>> Ke Yang > >>> > > > > > > > > > > > > > > ___ > > 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] DFT+U method
U and J are treated independently (in the code there exists no variable Ueff=U-J). It is only in case.inorb that you can choose Ueff=U-J by setting J=0. On Thursday 2019-08-29 09:39, 杨柯 wrote: Date: Thu, 29 Aug 2019 09:39:37 From: 杨柯 Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien] DFT+U method Thank you very much for your reply. I'm very sorry that my question wse not clear. My question is that when the SIC method was used, Does it mean the software is not going to calculate U and J independently? It's defined by a variable called Ueff instead. I think the paper you recommended should answer this question. Best! ke -原始邮件- 发件人: t...@theochem.tuwien.ac.at 发送时间: 2019-08-29 15:16:36 (星期四) 收件人: "A Mailing list for WIEN2k users" 抄送: 主题: Re: [Wien] DFT+U method Hi, The two settings are not equivalent, but should give quite similar depending on the case. There is short discussion on that in Sec. III of https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103 I don't understand your question "Is the J value does not work when I use the SIC method?" FT On Thursday 2019-08-29 08:57, 杨柯 wrote: Date: Thu, 29 Aug 2019 08:57:42 From: 杨柯 Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] DFT+U method Dear Experts, I'm testing the DFT+U part right now. I'm a little confused here and hoping one of you could help me out. The ORB part of Wien2K-Usersguide has a detailed description of the three different methods of LDA+U. The effective U approach (SIC) is recommended. The following is an example of the case.inorb file. top of file: case.inorb 1 1 0 nmod, natorb, ipr PRATT,1.0 mixmod, amix 1 1 2 iatom nlorb, lorb 1 nsic (LDA+U(SIC) used) 0.52 0.0 U J bottom of file: In this case, the U=0.52 Ry, J=0.0 Ry with Ueff= 0.52 Ry. if I use U=0.72 Ry, J=0.2 Ry with Ueff= 0.52 Ry. Those two settings are the same or not. Is the J value does not work when I use the SIC method? Thank you in advance. -- Yours sincerely, Ke Yang ___ 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] DFT+U method
Thank you very much for your reply. I'm very sorry that my question wse not clear. My question is that when the SIC method was used, Does it mean the software is not going to calculate U and J independently? It's defined by a variable called Ueff instead. I think the paper you recommended should answer this question. Best! ke > -原始邮件- > 发件人: t...@theochem.tuwien.ac.at > 发送时间: 2019-08-29 15:16:36 (星期四) > 收件人: "A Mailing list for WIEN2k users" > 抄送: > 主题: Re: [Wien] DFT+U method > > Hi, > > The two settings are not equivalent, but should give quite similar > depending on the case. There is short discussion on that in Sec. III of > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103 > > I don't understand your question > "Is the J value does not work when I use the SIC method?" > > FT > > On Thursday 2019-08-29 08:57, 杨柯 wrote: > > >Date: Thu, 29 Aug 2019 08:57:42 > >From: 杨柯 > >Reply-To: A Mailing list for WIEN2k users > >To: wien > >Subject: [Wien] DFT+U method > > > > > >Dear Experts, > > > > I'm testing the DFT+U part right now. I'm a little confused here and > > hoping one of you could help me out. > > > >The ORB part of Wien2K-Usersguide has a detailed description of the three > >different methods of LDA+U. > > > >The effective U approach (SIC) is recommended. > > > >The following is an example of the case.inorb file. > > > > top of file: case.inorb > > > >1 1 0 nmod, natorb, ipr > > > >PRATT,1.0 mixmod, amix > > > >1 1 2 iatom nlorb, lorb > > > >1 nsic (LDA+U(SIC) used) > > > >0.52 0.0 U J > > > > bottom of file: > > > >In this case, the U=0.52 Ry, J=0.0 Ry with Ueff= 0.52 Ry. > > > >if I use U=0.72 Ry, J=0.2 Ry with Ueff= 0.52 Ry. > > > >Those two settings are the same or not. > > > >Is the J value does not work when I use the SIC method? > > > >Thank you in advance. > > > >-- > > > >Yours sincerely, > > > >Ke Yang > > ___ 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] DFT+U method
Hi, The two settings are not equivalent, but should give quite similar depending on the case. There is short discussion on that in Sec. III of https://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103 I don't understand your question "Is the J value does not work when I use the SIC method?" FT On Thursday 2019-08-29 08:57, 杨柯 wrote: Date: Thu, 29 Aug 2019 08:57:42 From: 杨柯 Reply-To: A Mailing list for WIEN2k users To: wien Subject: [Wien] DFT+U method Dear Experts, I'm testing the DFT+U part right now. I'm a little confused here and hoping one of you could help me out. The ORB part of Wien2K-Usersguide has a detailed description of the three different methods of LDA+U. The effective U approach (SIC) is recommended. The following is an example of the case.inorb file. top of file: case.inorb 1 1 0 nmod, natorb, ipr PRATT,1.0 mixmod, amix 1 1 2 iatom nlorb, lorb 1 nsic (LDA+U(SIC) used) 0.52 0.0 U J bottom of file: In this case, the U=0.52 Ry, J=0.0 Ry with Ueff= 0.52 Ry. if I use U=0.72 Ry, J=0.2 Ry with Ueff= 0.52 Ry. Those two settings are the same or not. Is the J value does not work when I use the SIC method? Thank you in advance. -- Yours sincerely, Ke Yang G M T Y 检测语言世界语中文简体中文繁体丹麦语乌克兰语乌兹别克语乌尔都语亚美尼亚语伊博语俄语保加利亚语信德语修纳语僧伽罗语克罗地亚语冰岛 加利西亚语加泰罗尼亚语匈牙利语南非祖鲁语卡纳达语卢森堡语印地语印尼巽他语印尼爪哇语印尼语古吉拉特语吉尔吉斯语哈萨克语土耳其语塔 克语塞尔维亚语塞索托语夏威夷语威尔士语孟加拉语宿务语尼泊尔语巴斯克语布尔语(南非荷兰语)希伯来语希腊语库尔德语弗里西语德语意大利 意第绪语拉丁语拉脱维亚语挪威语捷克语斯洛伐克语斯洛文尼亚语斯瓦希里语旁遮普语日语普什图语格鲁吉亚语毛利语法语波兰语波斯尼亚语波 语泰卢固语泰米尔语泰语海地克里奥尔语爱尔兰语爱沙尼亚语瑞典语白俄罗斯语科萨科西嘉语立陶宛语索马里语约鲁巴语缅甸语罗马尼亚语老挝 芬兰语苏格兰盖尔语苗语英语荷兰语菲律宾语萨摩亚语葡萄牙语蒙古语西班牙语豪萨语越南语阿塞拜疆语阿姆哈拉语阿尔巴尼亚语阿拉伯语韩语 其顿语马尔加什语马拉地语马拉雅拉姆语马来语马耳他语高棉语齐切瓦语 世界语中文简体中文繁体丹麦语乌克兰语乌兹别克语乌尔都语亚美尼亚语伊博语俄语保加利亚语信德语修纳语僧伽罗语克罗地亚语冰岛语加利西 语加泰罗尼亚语匈牙利语南非祖鲁语卡纳达语卢森堡语印地语印尼巽他语印尼爪哇语印尼语古吉拉特语吉尔吉斯语哈萨克语土耳其语塔吉克语塞 维亚语塞索托语夏威夷语威尔士语孟加拉语宿务语尼泊尔语巴斯克语布尔语(南非荷兰语)希伯来语希腊语库尔德语弗里西语德语意大利语意第绪 拉丁语拉脱维亚语挪威语捷克语斯洛伐克语斯洛文尼亚语斯瓦希里语旁遮普语日语普什图语格鲁吉亚语毛利语法语波兰语波斯尼亚语波斯语泰卢 语泰米尔语泰语海地克里奥尔语爱尔兰语爱沙尼亚语瑞典语白俄罗斯语科萨科西嘉语立陶宛语索马里语约鲁巴语缅甸语罗马尼亚语老挝语芬兰语 格兰盖尔语苗语英语荷兰语菲律宾语萨摩亚语葡萄牙语蒙古语西班牙语豪萨语越南语阿塞拜疆语阿姆哈拉语阿尔巴尼亚语阿拉伯语韩语马其顿语 尔加什语马拉地语马拉雅拉姆语马来语马耳他语高棉语齐切瓦语 文本转语音功能仅限200个字符 选项 : 历史 : 反馈 : Donate 关闭 ___ 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] DFT+U method
Dear Experts, I'm testing the DFT+U part right now. I'm a little confused here and hoping one of you could help me out. The ORB part of Wien2K-Usersguide has a detailed description of the three different methods of LDA+U. The effective U approach (SIC) is recommended. The following is an example of the case.inorb file. top of file: case.inorb 1 1 0 nmod, natorb, ipr PRATT,1.0 mixmod, amix 1 1 2 iatom nlorb, lorb 1 nsic (LDA+U(SIC) used) 0.52 0.0 U J bottom of file: In this case, the U=0.52 Ry, J=0.0 Ry with Ueff= 0.52 Ry. if I use U=0.72 Ry, J=0.2 Ry with Ueff= 0.52 Ry. Those two settings are the same or not. Is the J value does not work when I use the SIC method? Thank you in advance. -- Yours sincerely, Ke Yang G M T Y | | 检测语言世界语中文简体中文繁体丹麦语乌克兰语乌兹别克语乌尔都语亚美尼亚语伊博语俄语保加利亚语信德语修纳语僧伽罗语克罗地亚语冰岛语加利西亚语加泰罗尼亚语匈牙利语南非祖鲁语卡纳达语卢森堡语印地语印尼巽他语印尼爪哇语印尼语古吉拉特语吉尔吉斯语哈萨克语土耳其语塔吉克语塞尔维亚语塞索托语夏威夷语威尔士语孟加拉语宿务语尼泊尔语巴斯克语布尔语(南非荷兰语)希伯来语希腊语库尔德语弗里西语德语意大利语意第绪语拉丁语拉脱维亚语挪威语捷克语斯洛伐克语斯洛文尼亚语斯瓦希里语旁遮普语日语普什图语格鲁吉亚语毛利语法语波兰语波斯尼亚语波斯语泰卢固语泰米尔语泰语海地克里奥尔语爱尔兰语爱沙尼亚语瑞典语白俄罗斯语科萨科西嘉语立陶宛语索马里语约鲁巴语缅甸语罗马尼亚语老挝语芬兰语苏格兰盖尔语苗语英语荷兰语菲律宾语萨摩亚语葡萄牙语蒙古语西班牙语豪萨语越南语阿塞拜疆语阿姆哈拉语阿尔巴尼亚语阿拉伯语韩语马其顿语马尔加什语马拉地语马拉雅拉姆语马来语马耳他语高棉语齐切瓦语 | | 世界语中文简体中文繁体丹麦语乌克兰语乌兹别克语乌尔都语亚美尼亚语伊博语俄语保加利亚语信德语修纳语僧伽罗语克罗地亚语冰岛语加利西亚语加泰罗尼亚语匈牙利语南非祖鲁语卡纳达语卢森堡语印地语印尼巽他语印尼爪哇语印尼语古吉拉特语吉尔吉斯语哈萨克语土耳其语塔吉克语塞尔维亚语塞索托语夏威夷语威尔士语孟加拉语宿务语尼泊尔语巴斯克语布尔语(南非荷兰语)希伯来语希腊语库尔德语弗里西语德语意大利语意第绪语拉丁语拉脱维亚语挪威语捷克语斯洛伐克语斯洛文尼亚语斯瓦希里语旁遮普语日语普什图语格鲁吉亚语毛利语法语波兰语波斯尼亚语波斯语泰卢固语泰米尔语泰语海地克里奥尔语爱尔兰语爱沙尼亚语瑞典语白俄罗斯语科萨科西嘉语立陶宛语索马里语约鲁巴语缅甸语罗马尼亚语老挝语芬兰语苏格兰盖尔语苗语英语荷兰语菲律宾语萨摩亚语葡萄牙语蒙古语西班牙语豪萨语越南语阿塞拜疆语阿姆哈拉语阿尔巴尼亚语阿拉伯语韩语马其顿语马尔加什语马拉地语马拉雅拉姆语马来语马耳他语高棉语齐切瓦语 | | | | | | | 文本转语音功能仅限200个字符 | | | 选项 : 历史 : 反馈 : Donate | 关闭 | ___ 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] DFT+U
Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites where I have applied U values as output ?. I had applied the U values in 9th 10th 11th and 12th site. Here I have attached my case.inorb and case.indm file. Basically I want to know whether I applied the U values correctly or not . Also I want to know where I can find the information about U after calculation. I appreciate your help in advance. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research , Bhopal BiFeReO6.indm Description: Binary data BiFeReO6.inorb Description: Binary data ___ 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] DFT+U
Check case.outputorb[up/dn]. It looks like they are written there based on a previous post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html ]. Your BiFeReO6.inorb file looks problematic. It is important how you set natorb [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09138.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01885.html ]. The natorb is set to 2, but the four iatom nlorb, lorb and four U J lines correspond to natorb of 4. The last two U J values are both 0, so you are just doing an LDA calculation on atoms 11 and 12 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01069.html ]. On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote: Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites where I have applied U values as output ?. I had applied the U values in 9th 10th 11th and 12th site. Here I have attached my case.inorb and case.indm file. Basically I want to know whether I applied the U values correctly or not . Also I want to know where I can find the information about U after calculation. I appreciate your help in advance. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research , Bhopal ___ 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] DFT+U
Hi, I checked the case.outputorb[up/dn]. files . But it is giving zero every where . I did not understand whether it has done correctly or not . Kindly help me or give me some direction where to look . Here I am attaching the case.outputorb[up/dn] files. On Fri, Aug 28, 2015 at 9:33 AM, Paresh Chandra Rout pareshchan...@iiserb.ac.in wrote: Thanks for the reply . Here I am only interested in putting U values on *atom 9 and atom 10 *. By mistake I just put natorb =2 instead of 4 . I was just pretending the *11th and 12th* atom to fall under LDA+U along with the above two atom by setting it to zero .Hence it is ok if it is doing only LDA calculation for 11th and 12th atom. But does that BiFeReO6.inorb file make any sense for the 9th and 10th atom ? On Thu, Aug 27, 2015 at 11:46 PM, Gavin Abo gs...@crimson.ua.edu wrote: Check case.outputorb[up/dn]. It looks like they are written there based on a previous post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html ]. Your BiFeReO6.inorb file looks problematic. It is important how you set natorb [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09138.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01885.html ]. The natorb is set to 2, but the four iatom nlorb, lorb and four U J lines correspond to natorb of 4. The last two U J values are both 0, so you are just doing an LDA calculation on atoms 11 and 12 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01069.html ]. On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote: Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites where I have applied U values as output ?. I had applied the U values in 9th 10th 11th and 12th site. Here I have attached my case.inorb and case.indm file. Basically I want to know whether I applied the U values correctly or not . Also I want to know where I can find the information about U after calculation. I appreciate your help in advance. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research , Bhopal ___ 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 BiFeReO6.outputorb Description: Binary data BiFeReO6.outputorbdn Description: Binary data BiFeReO6.outputorbup Description: Binary data ___ 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] DFT+U
Thanks for the reply . Here I am only interested in putting U values on *atom 9 and atom 10 *. By mistake I just put natorb =2 instead of 4 . I was just pretending the *11th and 12th* atom to fall under LDA+U along with the above two atom by setting it to zero .Hence it is ok if it is doing only LDA calculation for 11th and 12th atom. But does that BiFeReO6.inorb file make any sense for the 9th and 10th atom ? On Thu, Aug 27, 2015 at 11:46 PM, Gavin Abo gs...@crimson.ua.edu wrote: Check case.outputorb[up/dn]. It looks like they are written there based on a previous post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html ]. Your BiFeReO6.inorb file looks problematic. It is important how you set natorb [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09138.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01885.html ]. The natorb is set to 2, but the four iatom nlorb, lorb and four U J lines correspond to natorb of 4. The last two U J values are both 0, so you are just doing an LDA calculation on atoms 11 and 12 [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01069.html ]. On 8/27/2015 11:17 AM, Paresh Chandra Rout wrote: Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites where I have applied U values as output ?. I had applied the U values in 9th 10th 11th and 12th site. Here I have attached my case.inorb and case.indm file. Basically I want to know whether I applied the U values correctly or not . Also I want to know where I can find the information about U after calculation. I appreciate your help in advance. Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science Education and Research , Bhopal ___ 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
