[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
[Wien] Virtual-crystal
Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/771547c7/attachment.htm
[Wien] Virtual-crystal
Dear Dr. Gerhard H. Fecher and other users, I am sorry that I send the same question multiple times. I think my account setting has some problems, therefore, I thought that my message was not sent. That's why I tried to send multiple time. Thank you for your answers. All my best, Jihoon Park On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/26c62374/attachment.htm
[Wien] Virtual-crystal
Dear Users, If the MULT=2, should I increase NE in case.in2 by 2x? For example, if the original NE is 632 and x = 0.1, the new NE is 632.2? And the transition metals such as Fe, Co, Ni, etc work for VCA? -- If you change for example the electrons at a transition metal atom, then you should change the number of d electrons in case.inst (they are different for each TM atom, and the occupation of d3/2 and d5/2 depends on kind of atom as well as spin polarised or not). I have case.inst file as below, 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, 0.5 N If x = 0.1 [MULT=2, Total # of atoms = 64, # of sublattice = 11, particularly the Fe atom above include 12 Fe atoms (This atom has 12 different positions)], should I change the d electrons in the line 3, -3, 2.5 N to 3, -3, 2.6 N? But if so, total increase in electrons = 2.4 (0.1 * 2 f.u. per u.c. * 12 Fe atoms). Then in this case, what it should be? -- Did you check what numbers change in the input files when you go from x=0.0 to x=1.0 (or from one atom to a neighbouring) ? No, I have not checked yet. Should I check it and see what changes and difference? Thank you so much for your help. All my best, Jihoon Park On Fri, Aug 24, 2012 at 1:50 PM, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Dr. Gerhard H. Fecher and other users, I am sorry that I send the same question multiple times. I think my account setting has some problems, therefore, I thought that my message was not sent. That's why I tried to send multiple time. Thank you for your answers. All my best, Jihoon Park On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/572822e0/attachment.htm
[Wien] Virtual-crystal
Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park 2012-08-21 ?? 11:09, Jihoon Park ? ?: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- Graduate Research Assistant Magnetic Materials and Device Laboratory Department of Electrical and Computer Engineering 101 Houser Hall, Box 870286 The University of Alabama Tuscaloosa, Alabama 35487 Tel (205)348-3759 Fax (205)348-6959
[Wien] Virtual-crystal
Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- Graduate Research Assistant Magnetic Materials and Device Laboratory Department of Electrical and Computer Engineering 101 Houser Hall, Box 870286 The University of Alabama Tuscaloosa, Alabama 35487 Tel (205)348-3759 Fax (205)348-6959
[Wien] Virtual-crystal
x=0.5 of whatever maybe too much for VCA If you change for example the electrons at a transition metal atom, then you should change the number of d electrons in case.inst (they are different for each TM atom, and the occupation of d3/2 and d5/2 depends on kind of atom as well as spin polarised or not). Did you check what numbers change in the input files when you go from x=0.0 to x=1.0 (or from one atom to a neighbouring) ? By the way, if you add 1 electron to Manganese (Z=25) then you have iron (Z=26). To go back to the beginning of the e-mail, VCA does not distinguish the types of atoms, think about whatelse mixtures you model with the same numbers. Is that what you wanted to have ? 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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Jihoon Park [jpark61 at crimson.ua.edu] Gesendet: Mittwoch, 22. August 2012 06:09 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] Virtual-crystal Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- Graduate Research Assistant Magnetic Materials and Device Laboratory Department of Electrical and Computer Engineering 101 Houser Hall, Box 870286 The University of Alabama Tuscaloosa, Alabama 35487 Tel (205)348-3759 Fax (205)348-6959 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Virtual-crystal
Does it realy work for atoms from different rows as in the Sr-La example, the total energies should be completely different because of the larger number of core electrons I guess the result is not Sr-La but Sr-Y (or Sr - 1/2 Zr, etc. as the kind of atom is not distinguished). 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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 22. August 2012 07:40 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Virtual-crystal When you increase Z of an atom (with MULT=1) by x, increase also NE in case.in2 by x. Remember: VCA works only for non-active electrons in the valence band (like Sr2+/La3+), but not for active ones (like O/F) Am 22.08.2012 06:09, schrieb Jihoon Park: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Virtual-crystal
Sure. I did not think too much in my answer. What I meant was : use VCA for neighboring atoms in the periodic table, Am 22.08.2012 08:15, schrieb Fecher, Gerhard: Does it realy work for atoms from different rows as in the Sr-La example, the total energies should be completely different because of the larger number of core electrons I guess the result is not Sr-La but Sr-Y (or Sr - 1/2 Zr, etc. as the kind of atom is not distinguished). 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-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag von quot;Peter Blaha [pblaha at theochem.tuwien.ac.at] Gesendet: Mittwoch, 22. August 2012 07:40 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Virtual-crystal When you increase Z of an atom (with MULT=1) by x, increase also NE in case.in2 by x. Remember: VCA works only for non-active electrons in the valence band (like Sr2+/La3+), but not for active ones (like O/F) Am 22.08.2012 06:09, schrieb Jihoon Park: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
