[Wien] kmax for lapw3
Dear prof. P. Blaha, Thank you for your quick response. I have also noticed that the form factor is not really the form factor in crystallography. So then, it's unnecessary to increase sin th/l values for me. The ONLY relevant quantity of lapw3 is the total X-ray structure factor. As you mentioned, it can be calculated for any K smaller than what you specify in the input. What you call X-rax FORM factor, is NOT the X-ray form factor known in usual X-ray crystallography. It is a purely mathematical construct and gives the contribution to the structure factor from an electron density within a given atomic sphere. In particular, the total structure factor cannot be calculated from the WIEN2k atomic from factors only, but there is an additional large part from the interstitial. And this contribution will change drastically with variations of RMTs. Thus these quantities are only listed for information and probably only up to a certain sin th/l. Eventually you can change this directly in the source code. Am 01.11.2011 14:38, schrieb ZhenChen: Dear all wien2k users, When I calculated the X-ray form factor of every atom in a crystal using the program lapw3, I found that the maximum sin(theta/lambda) value for X-ray FORM factor of every atom cannot be changed. So I'm eager to know how to get the form factors for larger sin(theta/lambda) values? Surely I noticed the message: Specify max sin(theta/lambda) value (A-1), when I executed lapw3. However, this maximum value only affects the X-Ray STRUcture factor for a unit cell, but not the X-ray FORM factor for every atom. I also changed the RKmax, number of k-points and gmax, but the maximum sin(theta/lambda) value calculated for the Form factors is never changed. So I am puzzling whether or not it can be increased manually!? By the way, I used both wien2k_10 and wien2k_11 versions, and tried lapw3 for several cases including the example of TiC structure. All cases seem to have common sin(theta/lambda) values of about 1.6A-1 ?? All responses will be appreciated! Best, Zhen 2011-11-01 --- PhD. candidate Zhen Chen -- Prof. Jianqi Li's group, A06 Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 URL: http://www.blem.ac.cn/english/study-A06-1.asp zchen at blem.ac.cn ___ 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: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- 2011-11-03 ?? PhD. candidate Zhen Chen -- Prof. Jianqi Li's group, A06 Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 URL: http://www.blem.ac.cn/english/study-A06-1.asp zchen at blem.ac.cn -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2003/74acf355/attachment-0001.htm
[Wien] kmax for lapw3
The ONLY relevant quantity of lapw3 is the total X-ray structure factor. As you mentioned, it can be calculated for any K smaller than what you specify in the input. What you call X-rax FORM factor, is NOT the X-ray form factor known in usual X-ray crystallography. It is a purely mathematical construct and gives the contribution to the structure factor from an electron density within a given atomic sphere. In particular, the total structure factor cannot be calculated from the WIEN2k atomic from factors only, but there is an additional large part from the interstitial. And this contribution will change drastically with variations of RMTs. Thus these quantities are only listed for information and probably only up to a certain sin th/l. Eventually you can change this directly in the source code. Am 01.11.2011 14:38, schrieb ZhenChen: Dear all wien2k users, When I calculated the X-ray form factor of every atom in a crystal using the program lapw3, I found that the maximum sin(theta/lambda) value for X-ray FORM factor of every atom cannot be changed. So I'm eager to know how to get the form factors for larger sin(theta/lambda) values? Surely I noticed the message: Specify max sin(theta/lambda) value (A-1), when I executed lapw3. However, this maximum value only affects the X-Ray STRUcture factor for a unit cell, but not the X-ray FORM factor for every atom. I also changed the RKmax, number of k-points and gmax, but the maximum sin(theta/lambda) value calculated for the Form factors is never changed. So I am puzzling whether or not it can be increased manually!? By the way, I used both wien2k_10 and wien2k_11 versions, and tried lapw3 for several cases including the example of TiC structure. All cases seem to have common sin(theta/lambda) values of about 1.6A-1 ?? All responses will be appreciated! Best, Zhen 2011-11-01 --- PhD. candidate Zhen Chen -- Prof. Jianqi Li's group, A06 Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 URL: http://www.blem.ac.cn/english/study-A06-1.asp zchen at blem.ac.cn ___ 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: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] kmax for lapw3
Dear all wien2k users, When I calculated the X-ray form factor of every atom in a crystal using the program lapw3, I found that the maximum sin(theta/lambda) value for X-ray FORM factor of every atom cannot be changed. So I'm eager to know how to get the form factors for larger sin(theta/lambda) values? Surely I noticed the message: Specify max sin(theta/lambda) value (A-1), when I executed lapw3. However, this maximum value only affects the X-Ray STRUcture factor for a unit cell, but not the X-ray FORM factor for every atom. I also changed the RKmax, number of k-points and gmax, but the maximum sin(theta/lambda) value calculated for the Form factors is never changed. So I am puzzling whether or not it can be increased manually!? By the way, I used both wien2k_10 and wien2k_11 versions, and tried lapw3 for several cases including the example of TiC structure. All cases seem to have common sin(theta/lambda) values of about 1.6A-1 ?? All responses will be appreciated! Best, Zhen 2011-11-01 PhD. candidate Zhen Chen -- Prof. Jianqi Li's group, A06 Beijing Laboratory of Electron Microscopy Institute of Physics Chinese Academy of Sciences P. O. Box 603 Beijing 100190, China Tel: 86-10-82648001 URL: http://www.blem.ac.cn/english/study-A06-1.asp zchen at blem.ac.cn -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/2001/1cf4a4c2/attachment.htm
