Re: [Wien] Reg: BerryPI calculation
Dear wien2k users and developers, Small correction to previous mail, structure is saving in case.struct file only. Thanking you ___ 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] Reg: BerryPI calculation
I would only worry about body centered type of structure you selected. It has non-orthogonal lattice vectors, which is not compatible with the present version of BerryPi (see Sheikh Jamil's post). Can you make it with P-type lattice? Oleg On 2013-10-15 1:40 AM, Shwetha Gummula shwetha.gumm...@gmail.com wrote: Dear wine2k users and developers, Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. Peter Blaha sir, these explanations are so helpful for me. I can able to split the atoms now by selecting the lattice type. In the w2web page i have selected the lattice type as B, it enable the split option then i splitted the A atom and saved the structure, after that it gave some error like incorrect space group symbol, but still i proceeded by setting automatically RMT and continue editing. After that it saved. Similarly i spillted for other elements and all the elements are splitted fine now without any error and the final structure is saved in case.struct_i. Am I going correct? Is the correct way ? can i omit the error incorrect spacegroup symbol . Sir, I am unable to find the PbTiO3 example file in your mail. Thanking you On Mon, Oct 14, 2013 at 12:27 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: ForwardedMessage.eml Subject: Re: [Wien] Reg: BerryPI calculation From: Oleg Rubel oru...@lakeheadu.ca Date: 10/13/2013 06:14 PM To: w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at If you plan to displace one of the equivalent atoms (MULT 1), you need to split them. This can be done in W2WEB StructGen. The split option becomes available when you select a lattice type (not a space group). I enclosed an example of PbTiO3 (perovskite structure), where two oxygen atoms are equivalent. After splinting you better to call the new oxygen as O 3 in order to avoid problems. I hope this will help Oleg __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://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 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] Reg: BerryPI calculation
ForwardedMessage.eml Subject: Re: [Wien] Reg: BerryPI calculation From: Oleg Rubel oru...@lakeheadu.ca Date: 10/13/2013 06:14 PM To: wien@zeus.theochem.tuwien.ac.at If you plan to displace one of the equivalent atoms (MULT 1), you need to split them. This can be done in W2WEB StructGen. The split option becomes available when you select a lattice type (not a space group). I enclosed an example of PbTiO3 (perovskite structure), where two oxygen atoms are equivalent. After splinting you better to call the new oxygen as O 3 in order to avoid problems. I hope this will help Oleg ___ 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] Reg: BerryPI calculation
Dear wine2k users and developers, Thank you Prof. Sheikh Jamil Ahmed sir, and Prof. Peter Blaha sir, these explanations are so helpful for me. I can able to split the atoms now by selecting the lattice type. In the w2web page i have selected the lattice type as B, it enable the split option then i splitted the A atom and saved the structure, after that it gave some error like incorrect space group symbol, but still i proceeded by setting automatically RMT and continue editing. After that it saved. Similarly i spillted for other elements and all the elements are splitted fine now without any error and the final structure is saved in case.struct_i. Am I going correct? Is the correct way ? can i omit the error incorrect spacegroup symbol . Sir, I am unable to find the PbTiO3 example file in your mail. Thanking you On Mon, Oct 14, 2013 at 12:27 PM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: ForwardedMessage.eml Subject: Re: [Wien] Reg: BerryPI calculation From: Oleg Rubel oru...@lakeheadu.ca Date: 10/13/2013 06:14 PM To: w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at If you plan to displace one of the equivalent atoms (MULT 1), you need to split them. This can be done in W2WEB StructGen. The split option becomes available when you select a lattice type (not a space group). I enclosed an example of PbTiO3 (perovskite structure), where two oxygen atoms are equivalent. After splinting you better to call the new oxygen as O 3 in order to avoid problems. I hope this will help Oleg __**_ Wien mailing list w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/** w...@zeus.theochem.tuwien.ac.**at/index.htmlhttp://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] Reg: BerryPI calculation
You can create non equivalent atoms using the w2web interface. You have to use the split options to divide the two equivalent positions of Atom 1 into two different atoms. And then label them as 1 and 2 which will make sure that the symmetry operation doesn't realize that you have two equivalent positions. Then you can go on to compute the effective charge for atom 1. Alternatively, on your current structure both the atoms are equivalent which means they will have the same effective charge. So, I would suggest that instead of displacing just one atomic positions if you use identical displacement for the both positions, you can compute sum of the effective charges for the two equivalent atoms without any errors. Then you just have to average them. PS: make sure that you lattice vectors are orthogonal. BerryPI doesn't yet have the capability to compute polarization for non orthogonal case. Hope that will help. Sheikh On Sun, Oct 13, 2013 at 5:26 AM, Shwetha Gummula shwetha.gumm...@gmail.comwrote: Dear Wien2k users and developers, I want to calculate the Born effective charges by using the BerryPI code which is in interface with the wien2k. I have successfully installed and ran the examples. In order to calculate the Born effective charges of particular atom in particular direction we have the change the position of that particular element in the particular direction. But my question is for my compound which is tetragonal structure (ABO4 type), for particular atom A it created equivalent atoms. Ex:ATOM -1: X=0. Y=0.7500 Z=0.3750 MULT= 2 ISPLIT=-2 -1: X=0. Y=0.2500 Z=0.6250 A NPT= 781 R0=0.0500 RMT=2.1200 Z: if i change the position of one atom while initializing it is giving error about the other equivalent position where there position also have to change. Ex:ATOM -1: X=0. Y=0.7500 Z=0.3650 MULT= 2 ISPLIT=-2 -1: X=0. Y=0.2500 Z=0.6250 A NPT= 781 R0=0.0500 RMT=2.1200 Z: In order to change the position (or perturb) do i have to create the again in w2web page with the perturbed positions (A (0 0.75, 0.365)). What will be the correct procedure. How to create the non equivalent positions for every element so that we can easily perturb the positions. please can anyone help me regarding this. Thanking you ___ 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
