[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
Dear all, I have been facing a few compounds that I am unable to do the initialization (using w2web) for the calculation. The problem is: I was facing both core leak out of sphere, and RMT Sums Greater than NN-DIST at the same time. A recent example: I am trying to do an calculation initialization on the LuFe2O4 (R-3m group) crystal (cell parameters are from the Pearson's Crystal Data sheet 382676, a=b=0.3435nm, c=2.525nm, Alpha=Beta=90 degree, Theta=120 degree. Atomic positions: O1: 0 0 0.1295 Fe: 0 0 0.2141 O2: 0 0 0.2914 Lu: 0 0 0 ). Using the WIEN default RMT values and the default ENERGY to separate core and valence states (-6) , I was facing core electrons leak out of MT-sphere message for all four atoms. So I go back to the x start step and change the separation energy to the lowest possible value (-10 in this case) - if going any lower than -10, I will be seeing the error message after running x start, like these: forrtl: severe (24): end-of-file during read, unit -4, file stdin error: command /home/wen/WIEN2K11/wien2k11install/lstart lstart.def failed So, the natural step I took next is to increase the RMT values for the atoms correspondingly (according to each atom's core leak value). Then I am facing an another problem: If I am to increase the RMT values too large, then in the x nn step I will be seeing errors like ERROR !!! RMT( 1)=0.53000 AND RMT( 1)=0.53000 SUMS TO 1.06000 GT NNN-DIST= 0.84061 But if the RMT value is not increased enough then the core leaking message will still be there. So how would I solve such problems? I have been facing these for a few compounds - for example, the other compound I tried was BiAlO3 which would lead me to the same bottle-neck problem. Is there an automatic approaching way that I can take to get rid of both error message at the same time? For cases like these, if there is no practical solution to the initialization would that means the unit cell parameters were out of touch (reality)? Thank you for reading. I have been searching the archive for a solution but no luck. Kind regards, Wen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 **
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
Have you given the lattice parameters in Bohr units or in nm units? I Bohr = 0.5291772108 A On Mon, 5 Dec 2011, Qiwen YAO wrote: Date: Mon, 05 Dec 2011 19:24:36 +0900 From: Qiwen YAO Yao.Qiwen at nims.go.jp Reply-To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Subject: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear all, I have been facing a few compounds that I am unable to do the initialization (using w2web) for the calculation. The problem is: I was facing both core leak out of sphere, and RMT Sums Greater than NN-DIST at the same time. A recent example: I am trying to do an calculation initialization on the LuFe2O4 (R-3m group) crystal (cell parameters are from the Pearson's Crystal Data sheet 382676, a=b=0.3435nm, c=2.525nm, Alpha=Beta=90 degree, Theta=120 degree. Atomic positions: O1: 0 0 0.1295 Fe: 0 0 0.2141 O2: 0 0 0.2914 Lu: 0 0 0 ). Using the WIEN default RMT values and the default ENERGY to separate core and valence states (-6) , I was facing core electrons leak out of MT-sphere message for all four atoms. So I go back to the x start step and change the separation energy to the lowest possible value (-10 in this case) - if going any lower than -10, I will be seeing the error message after running x start, like these: forrtl: severe (24): end-of-file during read, unit -4, file stdin error: command /home/wen/WIEN2K11/wien2k11install/lstart lstart.def failed So, the natural step I took next is to increase the RMT values for the atoms correspondingly (according to each atom's core leak value). Then I am facing an another problem: If I am to increase the RMT values too large, then in the x nn step I will be seeing errors like ERROR !!! RMT( 1)=0.53000 AND RMT( 1)=0.53000 SUMS TO 1.06000 GT NNN-DIST= 0.84061 But if the RMT value is not increased enough then the core leaking message will still be there. So how would I solve such problems? I have been facing these for a few compounds - for example, the other compound I tried was BiAlO3 which would lead me to the same bottle-neck problem. Is there an automatic approaching way that I can take to get rid of both error message at the same time? For cases like these, if there is no practical solution to the initialization would that means the unit cell parameters were out of touch (reality)? Thank you for reading. I have been searching the archive for a solution but no luck. Kind regards, Wen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr. Sharat Chandra %%%_%%___%%% Home Address %%% Scientist Asst. Prof. HBNI (_) ___ ___ / _ \ ___ 117, Fifth Avenue Materials Science Group, | |/ _ \ / __\| |_| |' _ \ DAE Township IGCAR, Kalpakkam,| | (_) | |__,| _ | | \| Kalpakkam 603102, Tamil Nadu, INDIA|_|\__/ |\___/|_| |_|_|603102 TN INDIA Ph: +91 44 27480500*22167 / /| | +91 44 27481521 email: sharat at igcar.gov.in | |_| | sharat.c at gmail.com \___/%%%
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
Do the following 1. Import the cif into struct file by using cif2struct 2. use w2web to enter the atomic positions (do not enter Z) Check R0 in the struct file after initialization. Moreover, see the UG for entering data for rhombohedral systems. Convert the R-3m:r to R-3m:h using Bilbao server (alternative settings program) and use the atomic positions accordingly Cheers -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 3:55 PM To: A Mailing list for WIEN2k users Subject: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear all, I have been facing a few compounds that I am unable to do the initialization (using w2web) for the calculation. The problem is: I was facing both core leak out of sphere, and RMT Sums Greater than NN-DIST at the same time. A recent example: I am trying to do an calculation initialization on the LuFe2O4 (R-3m group) crystal (cell parameters are from the Pearson's Crystal Data sheet 382676, a=b=0.3435nm, c=2.525nm, Alpha=Beta=90 degree, Theta=120 degree. Atomic positions: O1: 0 0 0.1295 Fe: 0 0 0.2141 O2: 0 0 0.2914 Lu: 0 0 0 ). Using the WIEN default RMT values and the default ENERGY to separate core and valence states (-6) , I was facing core electrons leak out of MT-sphere message for all four atoms. So I go back to the x start step and change the separation energy to the lowest possible value (-10 in this case) - if going any lower than -10, I will be seeing the error message after running x start, like these: forrtl: severe (24): end-of-file during read, unit -4, file stdin error: command /home/wen/WIEN2K11/wien2k11install/lstart lstart.def failed So, the natural step I took next is to increase the RMT values for the atoms correspondingly (according to each atom's core leak value). Then I am facing an another problem: If I am to increase the RMT values too large, then in the x nn step I will be seeing errors like ERROR !!! RMT( 1)=0.53000 AND RMT( 1)=0.53000 SUMS TO 1.06000 GT NNN-DIST= 0.84061 But if the RMT value is not increased enough then the core leaking message will still be there. So how would I solve such problems? I have been facing these for a few compounds - for example, the other compound I tried was BiAlO3 which would lead me to the same bottle-neck problem. Is there an automatic approaching way that I can take to get rid of both error message at the same time? For cases like these, if there is no practical solution to the initialization would that means the unit cell parameters were out of touch (reality)? Thank you for reading. I have been searching the archive for a solution but no luck. Kind regards, Wen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
You need rhombohedral coordinates (as the stucteditor says): O1: 0.1295 0.1295 0.1295 Fe: 0.2141 0.2141 0.2141 Am 05.12.2011 11:24, schrieb Qiwen YAO: Dear all, I have been facing a few compounds that I am unable to do the initialization (using w2web) for the calculation. The problem is: I was facing both core leak out of sphere, and RMT Sums Greater than NN-DIST at the same time. A recent example: I am trying to do an calculation initialization on the LuFe2O4 (R-3m group) crystal (cell parameters are from the Pearson's Crystal Data sheet 382676, a=b=0.3435nm, c=2.525nm, Alpha=Beta=90 degree, Theta=120 degree. Atomic positions: O1: 0 0 0.1295 Fe: 0 0 0.2141 O2: 0 0 0.2914 Lu: 0 0 0 ). Using the WIEN default RMT values and the default ENERGY to separate core and valence states (-6) , I was facing core electrons leak out of MT-sphere message for all four atoms. So I go back to thex start step and change the separation energy to the lowest possible value (-10 in this case) - if going any lower than -10, I will be seeing the error message after runningx start, like these: forrtl: severe (24): end-of-file during read, unit -4, file stdin error: command /home/wen/WIEN2K11/wien2k11install/lstart lstart.def failed So, the natural step I took next is to increase the RMT values for the atoms correspondingly (according to each atom's core leak value). Then I am facing an another problem: If I am to increase the RMT values too large, then in thex nn step I will be seeing errors like ERROR !!! RMT( 1)=0.53000 AND RMT( 1)=0.53000 SUMS TO 1.06000 GT NNN-DIST= 0.84061 But if the RMT value is not increased enough then the core leaking message will still be there. So how would I solve such problems? I have been facing these for a few compounds - for example, the other compound I tried was BiAlO3 which would lead me to the same bottle-neck problem. Is there an automatic approaching way that I can take to get rid of both error message at the same time? For cases like these, if there is no practical solution to the initialization would that means the unit cell parameters were out of touch (reality)? Thank you for reading. I have been searching the archive for a solution but no luck. Kind regards, Wen ** Dr QiWen YAO JSPS Fellow Multifunctional Materials Group Optical and Electronic Materials Unit Environment and Energy Materials Research Division National Institute for Materials Science 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan Phone: +81-29-851-3354, ext. no. 6482, Fax: +81-29-859-2501 ** ___ 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/ --
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
Dear Ghosh, Peter and Sharat , Thank for your responds, particularly Ghosh's detailed respond allows me to go further. Now, I put the lufe2o4.cif file in the directory and deleted the old struct file in the working directory, went to the StructGen in w2web, it indeed sees a file lufe2o4.cif there, so I highlighted the cif file (by clicking on the round circle next to the file name - the black dot stays there afterward - means that the file has been selected. I then clicked on Use selected CIF/TXT file - but nothing happened- except that the page was sort of refreshed and the cif file has been dis-selected, so I repeated the operation again - by selected the file, and click on the button Use selected CIF/TXT file - and the same thing happened - I was not directed to a new (supposedly structural ) page. Does this mean that my w2web isn't installed properly or, is there anything I didn't do correctly? Or is there something wrong with the cif file? Thank you, Wen Here below is the cif file - in case you want to look at it: # ## ## # Fe-Lu-O # LuFe2O4 # 1405830 # ## ## ## # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on CD-ROM)# # Release 2010/11 # # Editors: Pierre Villars and Karin Cenzual # ## # Copyright (c) ASM International Material Phases Data System (MPDS),# # Switzerland National Institute for Materials Science (NIMS), Japan, 2010 # # (Data generated pre-2002: Copyright (c) ASM International MPDS NIMS; # # post-2001: Copyright (c) ASM International MPDS) # # All rights reserved. Version 2010.06 # ## # This copy of Pearson's Crystal Data is licensed to: # # Hiroko Nakajima, National Institute for Materials Science# ## ## data_1405830 _audit_creation_date 2011-12-05 _audit_creation_method ; Pearson's Crystal Data browser ; #_database_code_PCD 1405830 # Entry summary _chemical_formula_structural LuFe2O4 _chemical_formula_sumFe2LuO4 _chemical_name_mineral ? _chemical_compound_source? _chemical_name_structure_type(Eu0.5Yb0.5)Fe2O4,hR21,166 _chemical_formula_weight 350.7 _chemical_melting_point ? # Bibliographic data _publ_section_title 'Structures of LuFeCoO4 and LuFe2O4' _journal_coden_ASTM ACSCEE _journal_year1990 _journal_volume 46 _journal_page_first 1917 _journal_page_last 1918 _journal_languageEnglish loop_ _publ_author_name _publ_author_address 'Isobe M.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Kimizuka N.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Ilda J.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Takekawa S.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; # Standardized crystallographic data _cell_length_a 3.4406 _cell_length_b 3.4406 _cell_length_c 25.28 _cell_angle_alpha90 _cell_angle_beta 90 _cell_angle_gamma120 _cell_volume 259.2 _cell_formula_units_Z3 _symmetry_Int_Tables_number 166 _symmetry_space_group_name_H-M 'R-3m h' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, z' 3 '-x+y, y, z' 4 '-x, -x+y, -z' 5 '-x, -y, -z' 6 '-y, -x, z' 7 '-y, x-y, z' 8 'x, x-y, z' 9 'x-y, -y, -z' 10 'x-y, x, -z' 11 'y, -x+y, -z' 12 'y, x, -z' 13 '0.7+x, 0.3+y, 0.3+z' 14 '0.7-x+y, 0.3-x, 0.3+z' 15 '0.7-x+y, 0.3+y, 0.3+z' 16 '0.7-x,
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
As Dr. Blaha said, Since it is a rhombohedral system, you have to use the lattice parameters for hexagonal setting and atomic positions in rhombohedral coordinates Your cif file is in hexagonal setting (pl see it is R-3m:h) Convert it into R-3m:r using Bilbao server programs Cheers -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 4:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear Ghosh, Peter and Sharat , Thank for your responds, particularly Ghosh's detailed respond allows me to go further. Now, I put the lufe2o4.cif file in the directory and deleted the old struct file in the working directory, went to the StructGen in w2web, it indeed sees a file lufe2o4.cif there, so I highlighted the cif file (by clicking on the round circle next to the file name - the black dot stays there afterward - means that the file has been selected. I then clicked on Use selected CIF/TXT file - but nothing happened- except that the page was sort of refreshed and the cif file has been dis-selected, so I repeated the operation again - by selected the file, and click on the button Use selected CIF/TXT file - and the same thing happened - I was not directed to a new (supposedly structural ) page. Does this mean that my w2web isn't installed properly or, is there anything I didn't do correctly? Or is there something wrong with the cif file? Thank you, Wen Here below is the cif file - in case you want to look at it: # ## # # # Fe-Lu-O # LuFe2O4 # 1405830 # # # ## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on CD-ROM) # # Release 2010/11 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International Material Phases Data System (MPDS), # # Switzerland National Institute for Materials Science (NIMS), Japan, 2010 # # (Data generated pre-2002: Copyright (c) ASM International MPDS NIMS; # # post-2001: Copyright (c) ASM International MPDS) # # All rights reserved. Version 2010.06 # # # # This copy of Pearson's Crystal Data is licensed to: # # Hiroko Nakajima, National Institute for Materials Science # # # ## data_1405830 _audit_creation_date 2011-12-05 _audit_creation_method ; Pearson's Crystal Data browser ; #_database_code_PCD 1405830 # Entry summary _chemical_formula_structural LuFe2O4 _chemical_formula_sumFe2LuO4 _chemical_name_mineral ? _chemical_compound_source? _chemical_name_structure_type(Eu0.5Yb0.5)Fe2O4,hR21,166 _chemical_formula_weight 350.7 _chemical_melting_point ? # Bibliographic data _publ_section_title 'Structures of LuFeCoO4 and LuFe2O4' _journal_coden_ASTM ACSCEE _journal_year1990 _journal_volume 46 _journal_page_first 1917 _journal_page_last 1918 _journal_languageEnglish loop_ _publ_author_name _publ_author_address 'Isobe M.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Kimizuka N.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Ilda J.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Takekawa S.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; # Standardized crystallographic data _cell_length_a 3.4406 _cell_length_b 3.4406 _cell_length_c 25.28 _cell_angle_alpha90 _cell_angle_beta 90 _cell_angle_gamma120 _cell_volume 259.2 _cell_formula_units_Z3 _symmetry_Int_Tables_number 166 _symmetry_space_group_name_H-M 'R-3m h' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x+y, -x, z' 3 '-x+y, y, z' 4 '-x, -x+y, -z' 5 '-x, -y, -z' 6 '-y, -x, z' 7 '-y, x-y, z' 8 'x, x-y, z' 9 'x-y, -y, -z' 10 'x-y, x, -z' 11 'y, -x+y, -z' 12 'y, x, -z' 13 '0.7+x, 0.3+y, 0.3+z' 14 '0.7-x+y, 0.3-x, 0.3+z' 15 '0.7-x+y, 0.3+y, 0.3+z' 16
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
OK thank you! I now know what you and prof. Blaha said I about the coordinates conversion... don't know how I didn't pick this up a few months earlier ... oh well. I was looking at the Bilbao server site (http://www.cryst.ehu.es/) - trying to figure out which/where to go for the coordinates conversion - but couldn't figure it out. Would you mind to send me the steps in using this web tool for converting this particular structure ? Thank you so much for your time. Maybe just send to my email so to save others' time - as this, I am sure most users already know how to do this? thank you again. Wen --Original Message-- From:Ghosh SUDDHASATTWAssghosh at igcar.gov.in To:'A Mailing list for WIEN2k users'wien at zeus.theochem.tuwien.ac.at Cc: Subject:Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Date:12/05/2011 05:29:13 PM(+0530) As Dr. Blaha said, Since it is a rhombohedral system, you have to use the lattice parameters for hexagonal setting and atomic positions in rhombohedral coordinates Your cif file is in hexagonal setting (pl see it is R-3m:h) Convert it into R-3m:r using Bilbao server programs Cheers -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 4:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear Ghosh, Peter and Sharat , Thank for your responds, particularly Ghosh's detailed respond allows me to go further. Now, I put the lufe2o4.cif file in the directory and deleted the old struct file in the working directory, went to the StructGen in w2web, it indeed sees a file lufe2o4.cif there, so I highlighted the cif file (by clicking on the round circle next to the file name - the black dot stays there afterward - means that the file has been selected. I then clicked on Use selected CIF/TXT file - but nothing happened- except that the page was sort of refreshed and the cif file has been dis-selected, so I repeated the operation again - by selected the file, and click on the button Use selected CIF/TXT file - and the same thing happened - I was not directed to a new (supposedly structural ) page. Does this mean that my w2web isn't installed properly or, is there anything I didn't do correctly? Or is there something wrong with the cif file? Thank you, Wen Here below is the cif file - in case you want to look at it: # ## # # # Fe-Lu-O # LuFe2O4 # 1405830 # # # ## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on CD-ROM) # # Release 2010/11 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International Material Phases Data System (MPDS), # # Switzerland National Institute for Materials Science (NIMS), Japan, 2010 # # (Data generated pre-2002: Copyright (c) ASM International MPDS NIMS; # # post-2001: Copyright (c) ASM International MPDS) # # All rights reserved. Version 2010.06 # # # # This copy of Pearson's Crystal Data is licensed to: # # Hiroko Nakajima, National Institute for Materials Science # # # ## data_1405830 _audit_creation_date 2011-12-05 _audit_creation_method ; Pearson's Crystal Data browser ; #_database_code_PCD 1405830 # Entry summary _chemical_formula_structural LuFe2O4 _chemical_formula_sumFe2LuO4 _chemical_name_mineral ? _chemical_compound_source? _chemical_name_structure_type(Eu0.5Yb0.5)Fe2O4,hR21,166 _chemical_formula_weight 350.7 _chemical_melting_point ? # Bibliographic data _publ_section_title 'Structures of LuFeCoO4 and LuFe2O4' _journal_coden_ASTM ACSCEE _journal_year1990 _journal_volume 46 _journal_page_first 1917 _journal_page_last 1918 _journal_languageEnglish loop_ _publ_author_name _publ_author_address 'Isobe M.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Kimizuka N.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Ilda J.' ; National Institute of Research in Inorganic Materials ? Tsukuba / Ibaraki Japan ; 'Takekawa S.' ; National Institute of Research in Inorganic Materials
[Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST
Go to the SETSTRU program http://www.cryst.ehu.es/cryst/setstru.html And choose Space Group 166 Non-standard setting Then choose R-3m:h as initial setting R-3m:r as final setting Enter the lattice parameters and the atomic positions You are done ! Cheers -Original Message- From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 5:50 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST OK thank you! I now know what you and prof. Blaha said I about the coordinates conversion... don't know how I didn't pick this up a few months earlier ... oh well. I was looking at the Bilbao server site (http://www.cryst.ehu.es/) - trying to figure out which/where to go for the coordinates conversion - but couldn't figure it out. Would you mind to send me the steps in using this web tool for converting this particular structure ? Thank you so much for your time. Maybe just send to my email so to save others' time - as this, I am sure most users already know how to do this? thank you again. Wen --Original Message-- From:Ghosh SUDDHASATTWAssghosh at igcar.gov.in To:'A Mailing list for WIEN2k users'wien at zeus.theochem.tuwien.ac.at Cc: Subject:Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Date:12/05/2011 05:29:13 PM(+0530) As Dr. Blaha said, Since it is a rhombohedral system, you have to use the lattice parameters for hexagonal setting and atomic positions in rhombohedral coordinates Your cif file is in hexagonal setting (pl see it is R-3m:h) Convert it into R-3m:r using Bilbao server programs Cheers -Original Message- From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Qiwen YAO Sent: Monday, December 05, 2011 4:58 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Initialization issue with core leak out of sphere And RMT Sums Greater than NN-DIST Dear Ghosh, Peter and Sharat , Thank for your responds, particularly Ghosh's detailed respond allows me to go further. Now, I put the lufe2o4.cif file in the directory and deleted the old struct file in the working directory, went to the StructGen in w2web, it indeed sees a file lufe2o4.cif there, so I highlighted the cif file (by clicking on the round circle next to the file name - the black dot stays there afterward - means that the file has been selected. I then clicked on Use selected CIF/TXT file - but nothing happened- except that the page was sort of refreshed and the cif file has been dis-selected, so I repeated the operation again - by selected the file, and click on the button Use selected CIF/TXT file - and the same thing happened - I was not directed to a new (supposedly structural ) page. Does this mean that my w2web isn't installed properly or, is there anything I didn't do correctly? Or is there something wrong with the cif file? Thank you, Wen Here below is the cif file - in case you want to look at it: # ### # ## # # # Fe-Lu-O # LuFe2O4 # 1405830 # # # ### # ## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on CD-ROM) # # Release 2010/11 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International Material Phases Data System (MPDS), # # Switzerland National Institute for Materials Science (NIMS), Japan, 2010 # # (Data generated pre-2002: Copyright (c) ASM International MPDS NIMS; # # post-2001: Copyright (c) ASM International MPDS) # # All rights reserved. Version 2010.06 # # # # This copy of Pearson's Crystal Data is licensed to: # # Hiroko Nakajima, National Institute for Materials Science # # # ### # ## data_1405830 _audit_creation_date 2011-12-05 _audit_creation_method ; Pearson's Crystal Data browser ; #_database_code_PCD 1405830 # Entry summary _chemical_formula_structural LuFe2O4 _chemical_formula_sumFe2LuO4 _chemical_name_mineral ? _chemical_compound_source? _chemical_name_structure_type(Eu0.5Yb0.5)Fe2O4,hR21,166 _chemical_formula_weight 350.7 _chemical_melting_point ? # Bibliographic data _publ_section_title 'Structures of LuFeCoO4 and LuFe2O4' _journal_coden_ASTM ACSCEE _journal_year
