[Wien] virtual crystal approximation
Dear all, I want to do virtual crystal calculation. I change Fe's Z to 26.2. I also change case.inst to: Fe Ar 3 3, 2, 2.0 N 3, 2, 2.0 N 3, -3, 2.5 N 3, -3, 0.0 N 4, -1, 1.0 N 4, -1, 0.7 N I checked the Mail Archive. Someone said I also need change NE in case.in2. I do not know how to change it, and why I need change NE. I also do not know NE's means. Could you tell me. Thank you. Best, Qingping Meng ___ 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] virtual crystal approximation
Hello, As I recall, it is nonessential to change the value in case.inst. But the change of NE in case.in2 is important. It is straight to do so — when you change Fe 26 to 26.2 in case.struct, add 0.2*number of Fe (in the considered unit cell) to the existing NE. The reason is simple --- With 26 to 26.2, the valence electron count is increased. Cheers, Jianxin # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email (main): jx...@lanl.gov Email (backup): physjx...@gmail.com # From: Meng, Qingping qm...@bnl.govmailto:qm...@bnl.gov Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Date: Thursday, January 15, 2015 3:21 PM To: wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.atmailto:wien@zeus.theochem.tuwien.ac.at Subject: [Wien] virtual crystal approximation Dear all, I want to do virtual crystal calculation. I change Fe’s Z to 26.2. I also change case.inst to: Fe Ar 3 3, 2, 2.0 N 3, 2, 2.0 N 3, -3, 2.5 N 3, -3, 0.0 N 4, -1, 1.0 N 4, -1, 0.7 N I checked the Mail Archive. Someone said I also need change NE in case.in2. I do not know how to change it, and why I need change NE. I also do not know NE’s means. Could you tell me. Thank you. Best, Qingping Meng ___ 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] Virtual Crystal Approximation
Thank you for your suggestions. Yes I realize I was doing wrong. From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: Thursday, December 12, 2013 1:48 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Virtual Crystal Approximation You are not doing virtual crystal approximation (where one changes the occupation by a few tenth of an electron), but you are changing the atom. If you change Z by two, do also the initialization with an atom of Z=Z(W)+1,2,3,... Am 12.12.2013 00:56, schrieb Hena Das: Dear All, Using Virtual Crystal Approximation I am trying to do total energy calculation by varying occupancy of 5d level of W^+6 ion. I did a normal initialization first, and afterwards changed Z in case.struct and case.in2 (not in case.inst) and then submitted a scf calculation. Change in occupancy by one worked well. However for higher than one, like two, three or more, I got the following error: Error in LAPW1 'SELECT' - no energy limits found for atom 4 L= 0 'SELECT' - E-bottom -3.51089 E-top -200.0 I have tried all suggestions given in the Trouble shooting, but still getting the same error. Please help me to solve this problem. Thank you. Best regards, Hena Das ___ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.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 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] Virtual Crystal Approximation
Dear All, Using Virtual Crystal Approximation I am trying to do total energy calculation by varying occupancy of 5d level of W^+6 ion. I did a normal initialization first, and afterwards changed Z in case.struct and case.in2 (not in case.inst) and then submitted a scf calculation. Change in occupancy by one worked well. However for higher than one, like two, three or more, I got the following error: Error in LAPW1 'SELECT' - no energy limits found for atom 4 L= 0 'SELECT' - E-bottom -3.51089 E-top -200.0 I have tried all suggestions given in the Trouble shooting, but still getting the same error. Please help me to solve this problem. Thank you. Best regards, Hena Das ___ 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] Virtual Crystal Approximation
If you change Z of (the atom you initially named) W by one, that is from 74 to 75, then you have Re but NOT W ! Wien does not care how you name an atom but only the number of Z matters and Z=75 is definitely not longer tungsten. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: I think the problem, to be quite honest with you, is that you have never actually known what the question is. Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Hena Das [hd...@cornell.edu] Gesendet: Donnerstag, 12. Dezember 2013 00:56 An: wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] Virtual Crystal Approximation Dear All, Using Virtual Crystal Approximation I am trying to do total energy calculation by varying occupancy of 5d level of W^+6 ion. I did a normal initialization first, and afterwards changed Z in case.struct and case.in2 (not in case.inst) and then submitted a scf calculation. Change in occupancy by one worked well. However for higher than one, like two, three or more, I got the following error: Error in LAPW1 'SELECT' - no energy limits found for atom 4 L= 0 'SELECT' - E-bottom -3.51089 E-top -200.0 I have tried all suggestions given in the Trouble shooting, but still getting the same error. Please help me to solve this problem. Thank you. Best regards, Hena Das ___ 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] Virtual Crystal Approximation
You are not doing virtual crystal approximation (where one changes the occupation by a few tenth of an electron), but you are changing the atom. If you change Z by two, do also the initialization with an atom of Z=Z(W)+1,2,3,... Am 12.12.2013 00:56, schrieb Hena Das: Dear All, Using Virtual Crystal Approximation I am trying to do total energy calculation by varying occupancy of 5d level of W^+6 ion. I did a normal initialization first, and afterwards changed Z in case.struct and case.in2 (not in case.inst) and then submitted a scf calculation. Change in occupancy by one worked well. However for higher than one, like two, three or more, I got the following error: Error in LAPW1 'SELECT' - no energy limits found for atom 4 L= 0 'SELECT' - E-bottom -3.51089 E-top -200.0 I have tried all suggestions given in the Trouble shooting, but still getting the same error. Please help me to solve this problem. Thank you. Best regards, Hena Das ___ 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. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.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] virtual crystal approximation
Hi users.I want to calculate VCA for 10% hole doping.Fist, edit Z of an atom in structure file.Second, in the step of check case.in1_st, I face the message "error: case.inst not consistent with Z edit case.inst and rerun lstart afterwards or change Z in StructGen!". So, I modified the value thatBa Xe 16,-1,1.0 N - 6,-1,0.9 N6,-1,1.0 N - 6,-1,0.9 NAnd then, in case.in2 fileNE 67.8 - 67.7I wonder that this is correct.If not,how do I edit the value in case.in1.Thanks for reading in advance.Myung-Chul. ___ 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] virtual crystal approximation
In the present form of case.inst it is looking like a 20% hole doped. The process is.. 1. Initialize the calculation with Ba(Z=56). 2. Change Z to 55.90 3. Change case.inst to: -- Ba Xe 1 6,-1,1.0 N 6,-1,0.9 N --- 4. Changed NE in case.in2* 5. Run the SCF. Regards Uday IIT Kanpur !--espresso editor content start--div id=espresso_editor_view style=font-family:굴림;font-size:10pt; Hi users.brbrI want to calculate VCA for 10% hole doping.brbrFist, edit Z of an atom in structure file.brSecond,nbsp; in the step of check case.in1_st, I face the message error: case.inst not consistent with Z gt; editspan style=font-family: ëì;/span case.inst and rerun lstart afterwards or change Z in StructGen!.nbsp; brbrSo, I modified the value thatbrBanbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp; brXe 1br6,-1,1.0nbsp; Nnbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 6,-1,0.9 Nbr6,-1,1.0nbsp; Nnbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 6,-1,0.9 NbrbrAnd then, in case.in2 filebrNE 67.8 nbsp;nbsp;nbsp;nbsp;nbsp;nbsp;nbsp; -gt;nbsp;nbsp;nbsp;nbsp; 67.7brbrbrI wonder that this is correct.brIf not,brhow do I edit the value in case.in1.brbrThanks for reading in advance.brbrMyung-Chul.brbr /div!--espresso editor content end--img src=https://mail3.nate.com/app/msg/confirm/?usn=62295email=kangb...@lycos.co.krkey=019ccf7fb4cb9b987a9fb34d66090fef$5c672...@natemail.nate.com; height=1 width=1 /___ 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
[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table
Dear Xavier, Thank you for your reply! Regards, Qingyun Sent from my iPad On Mar 9, 2013, at 1:14 AM, Rocquefelte xavier.rocquefelte at cnrs-imn.fr wrote: Many other posts have been sent more recently. Search the word virtual and not VCA. The idea is that you replace an atom defined by a nucleus +Z surrounded by Z electrons, by an effective atom defined by a nucleus Zeff = Z+x surrounded by Z+x electrons. Such an effective treatment can only be done for neigboring atoms, which have the same number of core electrons for instance and similar radii... Indeed, remember the Slater approach (effective nucleus). The screening is defined by the inner electrons Zeff = Z - Sigma, and the way the nucleus is screened defines all the properties of the atom. In your case the valence electrons of La and Nb feel a completely different effective nucleus (the screening is too much different) and a mixing of these two atoms cannot be simply treated by an effective nucleus. In a way VCA is a perturbative approach and could give results only if the atoms are not too far in the periodic table. In addition, as already explained by Peter in previous posts it should be used only for non-active electrons in the valence band (like Sr2+/La3+), but not for active ones (like O/F) ... In your case, I will use a supercell approach and to insure that you didn't create an artificial order you must try different models and compare them in terms of total energy, DOS, properties... Best Regards Xavier valence electrons/core charge Le 3/9/2013 1:11 AM, Qingyun Mao a ?crit : Dear Prof. Blaha and wien users, Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I searched in the mailing list and the earliest comments showed up was posted around 2004. I saw comments like: VCA in WINE2k is only possible between neighboring elements, like Na-Mg or Ba-La. But I have not seen any explanation for that yet. May I ask the reason why we cannot use VCA for atoms which are not neighbors (like La and Nb) in periodic table? Thanks a lot! Regards, Qingyun Mao School of Applied and Engineering Physics Cornell University ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130311/6e21e3d4/attachment.htm
[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table
Many other posts have been sent more recently. Search the word virtual and not VCA. The idea is that you replace an atom defined by a nucleus +Z surrounded by Z electrons, by an effective atom defined by a nucleus Zeff = Z+x surrounded by Z+x electrons. Such an effective treatment can only be done for neigboring atoms, which have the same number of core electrons for instance and similar radii... Indeed, remember the Slater approach (effective nucleus). The screening is defined by the inner electrons Zeff = Z - Sigma, and the way the nucleus is screened defines all the properties of the atom. In your case the valence electrons of La and Nb feel a completely different effective nucleus (the screening is too much different) and a mixing of these two atoms cannot be simply treated by an effective nucleus. In a way VCA is a perturbative approach and could give results only if the atoms are not too far in the periodic table. In addition, as already explained by Peter in previous posts it should be used only for non-active electrons in the valence band (like Sr2+/La3+), but not for active ones (like O/F) ... In your case, I will use a supercell approach and to insure that you didn't create an artificial order you must try different models and compare them in terms of total energy, DOS, properties... Best Regards Xavier valence electrons/core charge Le 3/9/2013 1:11 AM, Qingyun Mao a ?crit : Dear Prof. Blaha and wien users, Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I searched in the mailing list and the earliest comments showed up was posted around 2004. I saw comments like: VCA in WINE2k is only possible between neighboring elements, like Na-Mg or Ba-La. But I have not seen any explanation for that yet. May I ask the reason why we cannot use VCA for atoms which are not neighbors (like La and Nb) in periodic table? Thanks a lot! Regards, Qingyun Mao School of Applied and Engineering Physics Cornell University ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130309/c3f0d16f/attachment.htm
[Wien] Virtual Crystal Approximation (VCA): not neighboring atoms in periodic table
Dear Prof. Blaha and wien users, Recently I am trying to do calculations on systems like La(x)Nb(1-x)O(y). I searched in the mailing list and the earliest comments showed up was posted around 2004. I saw comments like: VCA in WINE2k is only possible between neighboring elements, like Na-Mg or Ba-La. But I have not seen any explanation for that yet. May I ask the reason why we cannot use VCA for atoms which are not neighbors (like La and Nb) in periodic table? Thanks a lot! Regards, Qingyun Mao School of Applied and Engineering Physics Cornell University -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130308/580e3785/attachment.htm
