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_sum Fe2LuO4 _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 1990 _journal_volume 46 _journal_page_first 1917 _journal_page_last 1918 _journal_language English 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_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 259.2 _cell_formula_units_Z 3 _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 '0.66667+x, 0.33333+y, 0.33333+z' 14 '0.66667-x+y, 0.33333-x, 0.33333+z' 15 '0.66667-x+y, 0.33333+y, 0.33333+z' 16 '0.66667-x, 0.33333-x+y, 0.33333-z' 17 '0.66667-x, 0.33333-y, 0.33333-z' 18 '0.66667-y, 0.33333-x, 0.33333+z' 19 '0.66667-y, 0.33333+x-y, 0.33333+z' 20 '0.66667+x, 0.33333+x-y, 0.33333+z' 21 '0.66667+x-y, 0.33333-y, 0.33333-z' 22 '0.66667+x-y, 0.33333+x, 0.33333-z' 23 '0.66667+y, 0.33333-x+y, 0.33333-z' 24 '0.66667+y, 0.33333+x, 0.33333-z' 25 '0.33333+x, 0.66667+y, 0.66667+z' 26 '0.33333-x+y, 0.66667-x, 0.66667+z' 27 '0.33333-x+y, 0.66667+y, 0.66667+z' 28 '0.33333-x, 0.66667-x+y, 0.66667-z' 29 '0.33333-x, 0.66667-y, 0.66667-z' 30 '0.33333-y, 0.66667-x, 0.66667+z' 31 '0.33333-y, 0.66667+x-y, 0.66667+z' 32 '0.33333+x, 0.66667+x-y, 0.66667+z' 33 '0.33333+x-y, 0.66667-y, 0.66667-z' 34 '0.33333+x-y, 0.66667+x, 0.66667-z' 35 '0.33333+y, 0.66667-x+y, 0.66667-z' 36 '0.33333+y, 0.66667+x, 0.66667-z' loop_ _atom_type_symbol _atom_type_oxidation_number O 0 Fe 0 Lu 0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 O c 6 0 0 0.1281 1 Fe Fe c 6 0 0 0.21518 1 O2 O c 6 0 0 0.2926 1 Lu Lu a 3 0 0 0 1 _exptl_crystal_colour ? _exptl_crystal_density_meas ? _cell_measurement_temperature 295 _cell_measurement_radiation 'X-rays, Mo Ka' _cell_measurement_wavelength 0.71073 _cell_measurement_reflns_used 18 _diffrn_ambient_temperature 295 _diffrn_measurement_device 'automatic diffractometer' _diffrn_measurement_device_type 'Enraf-Nonius CAD4' _diffrn_radiation_type 'X-rays, Mo Ka' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_number 564 _exptl_absorpt_coefficient_mu 36.56 _exptl_absorpt_correction_type yes _computing_structure_solution 'starting values derived from related structure' _refine_ls_number_parameters ? _refine_ls_number_reflns 480 _refine_ls_R_factor_all 0.029 _refine_ls_wR_factor_all 0.031 _computing_structure_refinement SDP # End of data set 1405830 ########################################### ------Original Message------ From:"Ghosh SUDDHASATTWA"<ssghosh 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 04:18:52 PM(+0530) >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-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 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 mailing list >Wien at zeus.theochem.tuwien.ac.at >http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ********************************************************** 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 **********************************************************