Re: [Wien] showing rhombohedral in hexagonal symmetry
use Cryscon software. best wishes From: GHOSH Suddhasattwa ssgh...@igcar.gov.in To: 'A Mailing list for WIEN2k users' wien@zeus.theochem.tuwien.ac.at Sent: Thursday, 6 February 2014 11:59 AM Subject: Re: [Wien] showing rhombohedral in hexagonal symmetry Please use Bilbao crystallographic server suite of programs for transforming your structure to hexagonal setting. From:wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of negin kamali Sent: Thursday, February 06, 2014 11:50 AM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] showing rhombohedral in hexagonal symmetry Dear Wien2K Users, I want to run the sm-element in hexagonal symmetry. Sm-element is a rhombohedral structure with 166(R-3m space group) and a=8.966A and alpha=23.13 and the atomic position are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9). I know, In WIEN2K, when we want to run rhombohedral structure, we must to change the lattice constant to hexagonal which is in sm case a=b=3.621 and c=26.25 A (aphlfa=beta=90 and gamma=120), but i could not determine the positions in hexagonal axes.As you know in crystallography the R-3m space group has two sub-state first r-axes an second h-axes. So, i want to know; First: how the number of atoms are changed in this conversion (from rhombohedral to hexagonal symmetry)? (it means, is it necessary to change number of atom when i want to convert a rhombohedral symmetry to hexagonal) Second: What are the atomic positions in h-axes? No virus found in this message. Checked by AVG - www.avg.com Version: 2014.0.4259 / Virus Database: 3684/7066 - Release Date: 02/05/14 ___ 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] basic question
Dear all wien users and Peter Blaha sir, Is there any file where we can get detail informations about bond length, bond angels etc. of any system after running a simple scf ( instead of opening the structure file in Xcrysden) ? Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India ___ 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] basic question
thank you very much. warm regards From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 29 October 2013 1:48 PM Subject: Re: [Wien] basic question x nn and case.outputnn lists all nn-distances. However, there is no tool which gives bond angles. In principle all data are available in nn, but it is not so easy to select useful angles as an output. For every structure you may have different angles of interest and for something like a distorted perovskite very many angles could be printed and including possible torsion angles So I think, a tool like xcrysden (or VESTA, which also runs under MS-Windofs) is the proper tool, as it lets you select the angle you are interested in. On 10/29/2013 08:38 AM, swati chaudhury wrote: Dear all wien users and Peter Blaha sir, Is there any file where we can get detail informations about bond length, bond angels etc. of any system after running a simple scf ( instead of opening the structure file in Xcrysden) ? Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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] Xcrysden
Dear Anton Kokalj sir, Is there any demo version of XCrysden available? Is it possible to install in windows 7 or windows 8 system? If yes, then how to do, please guide me. Warm regards Dr Swati Chaudhury Visiting Scientist ICRISAT, India___ 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] AFM
hi, case.struct_supergroup is not a problem. If you specify symmetry operation, automatically programme will run. best wishes Swati Chaudhury From: Gavin Abo gs...@crimson.ua.edu To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Tuesday, 27 August 2013 1:40 AM Subject: Re: [Wien] AFM I think case.struct_supergroup NOT present!!! can be ignored and is not a problem in this case, since it looks like you specified the symmetry operation instead as: Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 I think the problem is how you specified the input, which results in the error Fortran runtime error: Bad integer for item 1 in list input. This is because you have used real numbers like 1.0 in places where you need to use integers like 1. So the input likely needs to be: Program input is: 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 On 8/26/2013 1:22 PM, Antonio Vanderlei dos Santos - Fisica wrote: dear users I'm trying to run a calculation antiferromagnetic and the following error appears. Some could help me. Commandline: x afminput -up Program input is: 1.0 0.0 0.0 0.5 0.0 1.0 0.0 0.5 0.0 0.0 1.0 0.5 At line 227 of file afminput.f (unit = 5, file = 'stdin') Fortran runtime error: Bad integer for item 1 in list input case.struct_supergroup NOT present!!! It is strongly recommended that you copy the (nonmagnetic) supergroup struct file to case.struct_supergroup (unless they are KLASSENGLEICH) Otherwise: You must specify a symmetry operation (rotation + translation vector) which transforms the spin-up into the spin-dn atom (e.g. for AFM bcc Cr:)! 1 0 0 0.5 0 1 0 0.5 0 0 1 0.5 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w error: command /home/wien2k/afminput upafminput.def failed ___ 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] REG: Fermi fermi velocity
hi swetarekha, may I know who is your guide? I am also wien user from hyderabad. I will be thankful if you kindly inform me about your dept and guide. regards swati From: Swetarekha Ram swetarekha...@gmail.com To: wien at zeus.theochem.tuwien.ac.at Sent: Tuesday, 21 February 2012 11:26 AM Subject: [Wien] REG: Fermi fermi velocity Dear Prof. Blaha and Wien2k users, I am trying to calculate?? the Fermi surface properties, like Fermi velocity, conductivity and plasma frequency. Many people calculated these properties for each band, and they have reported the values (PRB,73(2006)205102.). I want to calculate the same properties. ?I am not able to calculate these properties. Can any one suggest me? to calculate the above mentioned properties? ? ?? -- Swetarekha Ram, ___ 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/20120221/ad44db98/attachment.htm
[Wien] How to find lattice constant?
Hi, what is lattice type of your system? Is it hexagonal? From optimum vol you can easily get lattice const by using formula, which are available in any standard solid state chemistry text book. best wishes. swati --- On Mon, 13/9/10, puday at iitk.ac.in puday at iitk.ac.in wrote: From: puday at iitk.ac.in puday at iitk.ac.in Subject: [Wien] How to find lattice constant? To: wien at zeus.theochem.tuwien.ac.at Date: Monday, 13 September, 2010, 2:44 PM Dear wien2k user, How can I find lattice constants theoretically if those are not known experimentally?I have done volume optimization and c/a optimization.Now which file will give me the theoretically optimized lattice constant? Please suggest me. Regards, Uday Department of Physics Indian Institute of Technology,Kanpur India. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Interstitial N-N pair in GaP supercell
Hello, first of all I think you can't replace one atom by a pair of atoms. Set 5% less RMT for all types of atoms instead of reduction of RMT of N only and run mini. best wishes. swati --- On Sun, 4/7/10, Kakhaber Jandieri Kakhaber.Jandieri at physik.uni-marburg.de wrote: From: Kakhaber Jandieri Kakhaber.Jandieri at physik.uni-marburg.de Subject: [Wien] Interstitial N-N pair in GaP supercell To: wien at zeus.theochem.tuwien.ac.at Date: Sunday, 4 July, 2010, 5:17 PM In addition to my previous letter. I thought that may be the problem is in very large difference between the RMT(Ga,P)=2.0 and RMT (N)=1.0, but I cannot increase the RMT(N) because of overlapping spheres and, on the other hand, I cannot decrease the RMT(Ga,P) because of charge leakage. Could somebody advice the solution of this problem? I will be extremely thankful for any suggestion. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Supercells with Different Charges of the Cation
Hello In all Wien calculations, atoms are treated as elctronically neutral. So no problem in?dealing with?variable charge. best wishes. swati --- On Fri, 14/5/10, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: From: Ghosh SUDDHASATTWA ssgh...@igcar.gov.in Subject: [Wien] Supercells with Different Charges of the Cation To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at Date: Friday, 14 May, 2010, 12:43 PM Dear Wien2k users, If we make a regular structure file for AO2 and try to create a 3x3x3 supercell; how we can make some changes for the following case A has a variable valency keeping in mind that the supercell is neutral. If we consider a case where the structure is AO2+x, then can anybody tell me as to how we change the supercell. How we can incorporate O2- impurity in the supercell. ? ? Thanks Suddhasattwa Ghosh ? ? ? -Inline Attachment Follows- ___ 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/20100514/786b28e2/attachment-0001.htm
[Wien] About mini_lapw
Hello, ?? If in regular scf force is less than 5, no need to run mini. If it is not, then run. From case_struct_lastmini, you will get optimized positions. See change in diff in position bet starting and last one may it it after 3rd or 4th place of decimal. best wishes. swati --- On Sat, 15/5/10, Hui Wang hwang at imr.ac.cn wrote: From: Hui Wang hw...@imr.ac.cn Subject: [Wien] About mini_lapw To: wien2k_mailing_list wien at zeus.theochem.tuwien.ac.at Date: Saturday, 15 May, 2010, 8:44 AM Dear wien2k master: ??? I wanna use mini_lapw to optimize the internal position of atom in unit cell, my questions are as follows: ??? (1)run regular scf first , and rerun mini_lapw -p -I -j runsp_lapw -I -fc 1.0 -cc 0.001 -ec 0.0001 -i 200, but the :FGL*** and :FOR*** == :FGL002:?? 2.ATOM?? -11.083898500?? -11.083898500 0.0 partial forces :FGL002:?? 2.ATOM?? -11.066220831?? -11.066220831 0.0 partial forces :FGL002:?? 2.ATOM?? -11.139406381?? -11.139406381 0.0 partial forces :FGL002:?? 2.ATOM?? -11.186428981?? -11.186428981 0.0 partial forces :FGL002:?? 2.ATOM?? -11.178297253?? -11.178297253 0.0 partial forces :FGL002:?? 2.ATOM 1.842720223 1.842720223 0.0 total forces - :FOR002:?? 2.ATOM 16.284? 0.000? 0.000??? -16.284 partial forces :FOR002:?? 2.ATOM 16.131? 0.000? 0.000??? -16.131 partial forces :FOR002:?? 2.ATOM 15.675? 0.000? 0.000??? -15.675 partial forces :FOR002:?? 2.ATOM 15.650? 0.000? 0.000??? -15.650 partial forces :FOR002:?? 2.ATOM 15.753? 0.000? 0.000??? -15.753 partial forces :FOR002:?? 2.ATOM 15.820? 0.000? 0.000??? -15.820 partial forces :FOR002:?? 2.ATOM 15.809? 0.000? 0.000??? -15.809 partial forces :FOR002:?? 2.ATOM? 2.606? 0.000? 0.000? 2.606 total forces = it seems that just one step the force meet the criterium, but i set -fc 1.0 , how can it stop since the force still bigger than 1. ? (2)After the mini process, and assume it meet the criterium, where can I get the new struct ? ( I check the .struct, it is not updated) ? Thanks:) ? Hui -Inline Attachment Follows- ___ 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/20100514/6eb029c4/attachment.htm
[Wien] struct file of Fe
Hi shamik, Your structure file is wrong because no of symmetry operation is zero. You have to do init_lapw properly. If not works,?i will send you the structure file. swati --- On Wed, 21/4/10, shamik chakrabarti shamikphy at gmail.com wrote: From: shamik chakrabarti shamik...@gmail.com Subject: struct file of Fe To: swati chaudhury swati at rcais.res.in Date: Wednesday, 21 April, 2010, 10:27 AM Dear Swati Madam, ?? ? ? ? ? ? ? ? ? ? ? ? ? ?Can you please send me the Fe struct file by which you have performed volume optimization. I am still not able to performe the ?volume optimization for both fcc Ni and bcc Fe with spin polarization. Without spin polarization it is performing well!..looking forward to you. with regards, Shamik Chakrabarti?
[Wien] Fe and Ni volume optimization
Hi Shamik, ??? You?can try?volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not.?If not,?put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem. best of luck. swati --- On Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com wrote: From: shamik chakrabarti shamik...@gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 3:01 PM Dear Swati Madam , ? I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury swati at rcais.res.in Hi Shamik, ??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements)? in optimize.job script. It will work. best wishes. swati --- On Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com wrote: From: shamik chakrabarti shamik...@gmail.com Subject: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as error in LAPW0 and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ 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 -Inline Attachment Follows- ___ 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/20100420/1ab969fa/attachment.htm
[Wien] Fe and Ni volume optimization
Hi shamik,?Take your structure file with default RMT and try volume optimization at 0%. If any problem that means you have some problem in structure file because I did spin-polarised calculation of Fe without any trouble. If it is you send me the structure file. One more thing you have to delete the file x dstart # -c in the script.best wishes.swati? --- On Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com wrote: From: shamik chakrabarti shamik...@gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 5:11 PM Dear Madam, I have reduced the Rmt value by 8% from the almost touching sphere value. Then I get scf for three structures -5% and -3% and -2%but it is not working even for increment of 1% from the experimental structure. As it is working for reduced volume hence there should not be any problem such as overlapping of muffin-tin sphere. Then why it is not working for increased volume?...the same error is appearing error in LAPW0 even for the 1% increased structure. The 0% structure is giving proper scf as I have run one scf before the volume optimization and it has worked well. regards, Shamik Chakrabarti 2010/4/20 swati chaudhury swati at rcais.res.in Hi Shamik, ??? You?can try?volume optimization at 0% in spin-polarised case as a case study. Then see what will happen any error or not.?If not,?put +2% and -2% working or not. If ok, check your RMT value and then try with other values. Sometimes the process looks like illogical but it helps to find out problem. best of luck. swati --- On Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com wrote: From: shamik chakrabarti shamik...@gmail.com Subject: Re: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 3:01 PM Dear Swati Madam , ? I have uncommented both the dstart -up and dstart -dn and also uncommented runsp_lapw line. Thats why it is calculating for the first structure (-5% of the experimental structure). but it is not able to calculate the scf for the 2nd structure onwards. I think it may not able to extrapolate the charge density properly from the earlier calculation by clmextrapol_lapw or what is exactly happening I don't know! 2010/4/20 swati chaudhury swati at rcais.res.in Hi Shamik, ??? You have to add dstart -up and dstart -dn (uncommend) and runsp_lapw (after that you put your requirements)? in optimize.job script. It will work. best wishes. swati --- On Tue, 20/4/10, shamik chakrabarti shamikphy at gmail.com wrote: From: shamik chakrabarti shamik...@gmail.com Subject: [Wien] Fe and Ni volume optimization To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Date: Tuesday, 20 April, 2010, 1:20 PM Dear Wien2k users, I want to do volume optimization for Fe and Ni. I have taken spin polarization for both the cases and started volume optimization with changing volume by -5%, -3%, 0%, 3% and 5% (with respect expt. volume). After calculation of scf for -5% structure when it started scf for -3% structure it shows error in the first cycle as error in LAPW0 and would not run further. This happen for both the cases. Now when I removed spin polarization and calculates volume optimization without taking into account this spin polarization it was able to calculate the scf for all the structures. But only with spin polarization it was showing error for the 2nd structure. Any help in this regard will be appreciated. Thanks in advance. with regards, Shamik Chakrabarti -Inline Attachment Follows- ___ 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 -Inline Attachment Follows- ___ 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 -Inline Attachment Follows- ___ 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/20100420/c20789d1/attachment.htm
[Wien] [Wien2k Users] Supercell Construction
Hello, 1.Without structure file you can't create any supercell from w2web or shell script 2. No, initialization is must before running any scf calculation though stucture file is adopted from phonon. swati chaudhury --- On Sat, 13/2/10, Ghosh SUDDHASATTWA ssghosh at igcar.gov.in wrote: From: Ghosh SUDDHASATTWA ssghosh at igcar.gov.in Subject: [Wien] [Wien2k Users] Supercell Construction To: 'A Mailing list for WIEN2k users' wien at zeus.theochem.tuwien.ac.at Date: Saturday, 13 February, 2010, 10:16 AM Dear Wien2k users, I seek the following clarifications on the supercell program 1. In case, we do not have a structure file, can we call the ?supercell? program using ?single program in w2web? and make a supercell. The UG shows only a modification in the case.struct file using supercell. 2. The PHONON also has a module for the construction of a supercell. In case, we import this file in Wien2k, would Wien2k automatically go the SCF initialization as we have not initialized our system for SCF run? ? Suddhasattwa Ghosh ? ? -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] simple question about scf convergence of hematite supercell
Hi Laurence, Pavel and all Wien users, Thanks for your suggestion. I have done ground state calculation of hematite as non-magnetic, spin-polarised and antiferromagnetic way.No scf convergence problem. The supercell contains 120 number of atoms.But on the basis of your suggestion, now I will treat the supercell in antiferromagnetic way becoz hematite is antiferromagnetic at 0K. Regards. Swati Laurence Marks L-marks at northwestern.edu wrote: The answer to this is that you have to think about the physics of your problem, and setup a calculation which is representative of this. If you pose the physics very badly in general you will get nowhere; the iterations may not coverge, the forces will be inconsistent and the results rubbish. Key things: 1) Read the UG carefully, as well as the other notes on the web pages so you understand the underlying physics. 2) Don't just use an RKMAX, think about the plane wave sampling (RKMAX/min(RMT)) as well. For instance, this should be at least 3.5 for a good calculation. 3) Think about what the k-point sampling means. 1 k-pt for a small supercell is not reasonable. 4) Think about whether it is reasonable to run Fe2O3 without spin. Fe is magnetic, so you are trying to run a spin-polarized system without spin which is incorrect physics. 5) Think about whether it is reasonable to run Fe2O3 using simple GGA, or if this will give incorrect physics. On Mon, Jun 16, 2008 at 6:19 AM, swati chaudhury wrote: Dear all Wien users, I am having problems with convergence of supercell of hematite (Fe2O3, non-magnetic). I have tried by changing so many parameters like mixing factor (PRATT/BROYD/MSEC with 0.05,0.01,0.10,0.40), global E-parameter (0.35,0.30), K-points (1,8) etc. So I am now little bit confused that is there any other parameters, which can help to convergence scf cycle. Basic inputs: Supercell : 2x2x1 with 10 bohr slab Space group=147 (P ???3) 13 GGA, -9.0 cut-off value, Rkmax =5.40, Emin = -9.0, Emax = 2.50, 14 - Gmax Please help. Thanks in advance. Regards. Swati. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED ___ 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/20080617/ed8997a1/attachment.html
[Wien] simple question about scf convergence of hematite supercell
Dear all Wien users, I am having problems with convergence of supercell of hematite (Fe2O3, non-magnetic). I have tried by changing so many parameters like mixing factor (PRATT/BROYD/MSEC with 0.05,0.01,0.10,0.40), global E-parameter (0.35,0.30), K-points (1,8) etc. So I am now little bit confused that is there any other parameters, which can help to convergence scf cycle. Basic inputs: Supercell : 2x2x1 with 10 bohr slab Space group=147 (P ?3) 13 GGA, -9.0 cut-off value, Rkmax =5.40, Emin = -9.0, Emax = 2.50, 14 - Gmax Please help. Thanks in advance. Regards. Swati. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080616/9c270ab9/attachment.html
[Wien] Segmentation fault in LAPW1
Hi, Error is due to compilation problem. It is better to you to use ifort 10 and mkl 9 combination. Wish you best of luck. Regards. swati Dimitris Kechrakos dkehrakos at ims.demokritos.gr wrote: Dear all, I have installed Wien2K_8.2 on an Intel(R) Core(TM)2 Quad Q6600 @ 2.40GHz, 4GB RAM using system = K [ ie Linux (Intel ifort 10.1 compiler + mkl 10.0 )] (installed ifort 10.1.012, mkl 10.0.1.0.14) and options : O Compiler options: -FR -w -O3 -traceback L Linker Flags: -L/opt/intel/fc/10.1.012/lib -lguide -lpthread P Preprocessor flags ' ' R R_LIB (LAPACK+BLAS): -L/opt/intel/mkl/10.0.1.014/lib/32 -I/opt/intel/mkl/10.0.1.014/include -lmkl_lapack -lmkl_ia32 -lmkl_core -lm No error message appeared during compilation and linking. (Checked all */compile.msg files !) I tried the example TiC , but I get the following message: --- cd /home/dimitris/Research/lapw/TiC;run_lapw -cc 0.001 -NI LAPW0 END forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source lapw1 085AECDD Unknown Unknown Unknown . E440 Unknown Unknown Unknown lapw1 0805935B calkpt_ 154 calkpt_tmp_.F lapw1 080780E6 MAIN__ 52 lapw1_tmp_.F lapw1 08053751 Unknown Unknown Unknown libc.so.6 40846FE0 Unknown Unknown Unknown lapw1 080536B1 Unknown Unknown Unknown stop error --- Any suggestions appreciated ! DK -- Dr Dimitris Kechrakos Institute of Materials Science National Center of Scientific Research Demokritos 153 10 - Agia Paraskevi Athens, GR tel: +30-210-650 3337 fax: +30-210-653 3872 email: dkehrakos at ims.demokritos.gr, physengin at gmail.com ___ 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/20080513/7a75b1e5/attachment.html
[Wien] scf convergence problem of hematite slab
Dear all Wien users, I am in very common scf convergence problem with nonmagnetic hematite slab. Details of inputs are given below: 13 GGA, Cut-off = -9.0RmtKmax = 5.50, Global E-parameter = 0.30 Emin = -9.0, Emax = 2.5Mixing factor = 0.40 Gmax =14.0, K-points = 1 (2 2 1) type of supercell with 15 bohr slab in the z-direction. I have performed many calculations with changing mixing factor 0.40 to 0.10, 0.01; global E-parameter 0.35, 8 K-points, mixing pattern PRATT rather than BROYD, GAUSS rather than TETRA ( evel 0.002 )in case.in2 file. But any combination does not help to solve the convergence problem. What will I do now? Please suggest. Structure file has been attached with this letter. I have used wien_07.3 version. Thanks in advance. Regards. swati -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080422/15682b77/attachment.html -- next part -- An embedded and charset-unspecified text was scrubbed... Name: hem_15slab_super.struct Url: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080422/15682b77/hem_15slab_super.ksh
[Wien] DOS problem of AFM hematite
Dear all Wien users, I dont know what will the comment x lapw2 -qtl in case of AFM system in DOS plotting? I have done several combination by using -up/dn, clmcopy etc. But it does not help me any more.The system (hematite) have inversion of symmetry.So no possibility of complex version.Please help me. Thanks in advance. Regards. swati -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080401/021ae8ac/attachment.html
[Wien] vol opt problem of spin-pol hematite
Dear Wien users, I want to do volume optimization calculation of of spin-polarized hematite. But volume is not optimized even at ?-12%?. By using optimum inputs as I used in non-magnetic hematite calculation c/a of spin-pol case is completed smoothly at ?1.5%? but failed in vol-opt case. Is there any problem in my inputs or way of calculation? Please suggest to rectify the calculation. I have used following inputs: Cell-parameters: a = b = 5.035 ang, c = 13.72 ang Space group: 167 R-3c Rmt (Fe) = 1.70, Rmt (O) = 1.70 Cut-off = -9.0 RmtKmax = 7.65, Emin = -9.0, Emax = 2.5 Mixing factor = 0.40 Gmax =14.0, 13 GGA is chosen. K-points = 1400 I have used wien_07.3 version. In addition, I have noticed strange observations that calculated binding energy is highly negative than experimental value using optimized inputs (e.g k-points, RmtKmax etc.) in some cases. Why is it so? Thanks in advance. Regards. swati -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080318/8cd1ac49/attachment.html
[Wien] mini problem in Al2O3 slab
Dear Wien users, I have noticed a strange problem in mini of Al2O3 supercell with vacuum slab i.e., a warning message 'S.Y. was ?1.464076592987644E-005' after completion of 17 new structures and their calculations. I can?t understand what is S.Y basically. Please point out what problem is it and how can I remove this problem? Thanks in advance. Regards. Swati. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080312/c4aaa31f/attachment.html
[Wien] lapw0 error in vol-opt of spin-polarised hematite
Hi Laurence, Peter and all Wien users, Thanks for suggestion. Actually dstart -up/dn was missing in optimize.job script.I have added these two and now it works without any problem. Regards. Swati Peter Blaha pblaha at theochem.tuwien.ac.at wrote: He was saying that a previous runsp for this case conveges without problems. So either the changes in optimize.job were wrong (dstart -up/dn missing?; complex case, which needs -c ??) or the generated struct files are wrong (diff the generated and original struct file. Do you have symmetry operations set to zero ?, .) Laurence Marks schrieb: Please do the following: 1) Do grep -e :IFFT *.scf0 and keep the result in a file. 2) Change the 3rd line of your case.in0 so it reads -1 -1 -1 2.00 min IFFT-parameters, enhancement factor 3) Run lapw0 by itself (i.e. x lapw0 or x lapw0 -p). 4) Again do grep -e :IFFT *.scf0 and keep the result. 5) If 3) worked (no SIGSEV) please send the results of 1) and 4) then get on with your calculation. 6) If it did not work, please add -traceback to the compilation options for lapw0, recompile just this program and run it again. Please send the results of 1), 4) and the output once you have added -traceback On Jan 24, 2008 2:12 AM, swati chaudhury wrote: Hi Peter and all Wien users, Thanks for your help and sorry for late response. Will you help once more please? I want to calculate spin-polarised hematite. Its normal scf is o.k. But problem is in volume optimization. I have edited optimization. job script- by changing run_lapw to runsp_lapw uncommented x dstart. d start completed nicely. But then I have got error in lapw0 unknown with forrt1: severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I can't detect what problem basically is it? Please suggest the remedy. I am using ifort 10.0.023 mkl 9.1.023 and I have performed ulimit stack size unlimited. Thanks in advance. Regards. Swati ___ 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.at WWW: http://info.tuwien.ac.at/theochem/ -- ___ 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/20080125/ca29400b/attachment.html
[Wien] vol-opt problem of spin-pol hematite
Hi Peter and all Wien users, Thanks for your help and sorry for late response. Will you help once more please? I want to calculate spin-polarised hematite. Its normal scf is o.k. But problem is in volume optimization. I have edited optimization. job script- by changing run_lapw to runsp_lapw uncommented x dstart. d start completed nicely. But then I have got error in lapw0 unknown with forrt1: severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I can?t detect what problem basically is it? Please suggest the remedy. I am using ifort 10.0.023 mkl 9.1.023 and I have performed ulimit stack size unlimited. Thanks in advance. Regards. Swati swati chaudhury swati at rcais.res.in wrote:Dear all Wien users, I have noticed some strange observations with Al2O3 supercell in Wien. I am little bit confused is there any problems in Wien or the problem is only for this particular rhombohedral system? For (222) supercell of Al2O3(167 R-3c space group)in w2web, When slab is given in x-dir,it is added with 'c' value(cell parameter). But slab is not added when it is putting in y-dir or z-dir.In cell-script,slab-addition is offered only in z-dir.No possibility of addition of slab in either x-dir or y-dir. The same observations have noticed with (221) and (111) type of Al2O3 supercell. Please tell me clearly basically what problem is it? Thanks in advance. Swati. ___ 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/20080124/902ed1ec/attachment.html
[Wien] lapw0 error in vol-opt of spin-polarised hematite
Hi Peter and all Wien users, Thanks for your help and sorry for late response. Will you help once more please? I want to calculate spin-polarised hematite. Its normal scf is o.k. But problem is in volume optimization. I have edited optimization. job script- by changing run_lapw to runsp_lapw uncommented x dstart. d start completed nicely. But then I have got error in lapw0 unknown with forrt1: severe (174):SIGSEGV, segmentation fault even at 0% volume optimization. I can?t detect what problem basically is it? Please suggest the remedy. I am using ifort 10.0.023 mkl 9.1.023 and I have performed ulimit stack size unlimited. Thanks in advance. Regards. Swati -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080124/a477153f/attachment.html
