[Wien] QTL-B Errors with BaFe2P2 and LaFePO
Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I need for Projectors on the Fe orbitals, these errors appear. I proceed in the following way (example for BaFe2P2): -set up the .struct file (see below) -initialize Wien2K with default values by runnin init_lapw -run_lapw -p -ec 0.1 -cc 0.1 This converges without problems, but in the case.scf1 file I get: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0003: OVERALL ENERGY PARAMETER IS0.4526 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 The upper energy limit is not found. -Then for example, I run x lapw2 -qtl, in the case.scf2 file I get: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! NBAND in QTL-file: 77 or also this message, when I fiddle around with RMT radii (see below for what I tried) QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.*** in Band of energy -1.61604 ATOM= 3 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) What I tried so far: -lowered the energy to separate core and valence states from -6.0 to -9.0 -added LO's to the P atom in case.in1 (maybe I did this incorrectly) -changed the APW+lo and LO energies in case.in1, like suggested in some other threads (APW+lo being to close to the LO) -Reduced the RMT of P from 2.0 to 1.5 in small steps This didn't resolve the problem and sometimes even didn't converge. Can you suggest what I should try to get rid of these problems? Thank you. best regards, Steffen Here is my case.struct and case.in1 file: --- case.struct: blebleble B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.263162 7.263162 23.474178 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.5000 Z=0.7500 MULT= 2 ISPLIT=-2 -2: X=0.5000 Y=0. Z=0.7500 Fe NPT= 781 R0=.5 RMT= 2.25 Z: 26.0 LOCAL ROT MATRIX:0.7071068-0.7071068 0.000 0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.6541 MULT= 2 ISPLIT=-2 -3: X=0. Y=0. Z=0.3459 P NPT= 781 R0=.00010 RMT= 1.50 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 16 NUMBER OF SYMMETRY OPERATIONS ...snip. --- --- case.in1: WFFIL EF=.65262 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 20.30 0.000 CONT 1 2 -6.21 0.001 STOP 1 0 -2.17 0.002 CONT 1 00.30 0.000 CONT 1 1 -1.03 0.002 CONT 1 10.30 0.000 CONT 1 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -6.27 0.001 STOP 1 10.30 0.000 CONT 1 1 -3.75 0.001 STOP 1 20.30 0.005 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.73 0.002 CONT 1 00.30 0.000 CONT 1 10.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -12.0 2.5 64 red emin/emax/nband --- ___ 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] QTL-B Errors with BaFe2P2 and LaFePO
a) Please, do NOT fiddle around with the sphere sizes (with one exeption, see below). b) use setrmt and use the recommended spheres, except for Ba. Reduce the Ba sphere to 2.2 or even 2.0. c) A message like that is NOT a problem (at least not in general). :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 In particular for small spheres (P) it can easily happen and is intended as the mean value of (E-top+E-bottom)/2 might not be a good approximation. d) If I understand you correctly, your original problems were: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 So they happened at a very high energy (thus are not important for the scf-cycle) for atom 1 (Ba) and l=1. So first check if you really want the DOS up to such high E-values (otherwise you may restrict EMAX in case.in1)?? Then, the problem occurs with atom 1, l=1, so definitely you have to change something for atom 1, (and not for P, which is atom 3). Atom 1 is Ba, and by default it has quite a large RMT. I suppose this lead to these problems and therefore my recommendation to reduce the Ba sphere. If the problems persist after reduction of the Ba sphere, please report the E-parameters of Ba (case.scf1 and again the error message). Eventually, you have to set the second line of Ba, l=1 to a higher value since it is too close to the Ba-p lo-line in case.in1. On 12/02/2013 09:53 AM, bac...@th.physik.uni-frankfurt.de wrote: Dear Ladies and Gentlemen, I'm currently trying to perform a calculation with Wien2K v11 for the two systems BaFe2P2 and LaFePO. I have problems with Ghostbands and large QTL-Values in both of them. The calculation converges fine, but as soon as I calculate partial charges (lapw2 -qtl), which I need for Projectors on the Fe orbitals, these errors appear. I proceed in the following way (example for BaFe2P2): -set up the .struct file (see below) -initialize Wien2K with default values by runnin init_lapw -run_lapw -p -ec 0.1 -cc 0.1 This converges without problems, but in the case.scf1 file I get: ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM P :e__0003: OVERALL ENERGY PARAMETER IS0.4526 OVERALL BASIS SET ON ATOM IS LAPW :E0_0003: E( 0)= -0.7300 E(BOTTOM)= -1.868 E(TOP)= -200.000 The upper energy limit is not found. -Then for example, I run x lapw2 -qtl, in the case.scf2 file I get: QTL-B VALUE .EQ. 64.47342 in Band of energy 2.13826 ATOM= 1 L= 1 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! NBAND in QTL-file: 77 or also this message, when I fiddle around with RMT radii (see below for what I tried) QTL-B VALUE .EQ. ** in Band of energy -1.61604 ATOM= 3 L= 0 Check for ghostbands or EIGENVALUES BELOW XX messages Adjust your Energy-parameters for this ATOM and L (or use -in1new switch), check RMTs !!! :WARN : QTL-B value eq.*** in Band of energy -1.61604 ATOM= 3 L= 0 :WARN : You should change the E-parameter for this atom and L-value in case.in1 (or try the -in1new switch) What I tried so far: -lowered the energy to separate core and valence states from -6.0 to -9.0 -added LO's to the P atom in case.in1 (maybe I did this incorrectly) -changed the APW+lo and LO energies in case.in1, like suggested in some other threads (APW+lo being to close to the LO) -Reduced the RMT of P from 2.0 to 1.5 in small steps This didn't resolve the problem and sometimes even didn't converge. Can you suggest what I should try to get rid of these problems? Thank you. best regards, Steffen Here is my case.struct and case.in1 file: --- case.struct: blebleble B LATTICE,NONEQUIV.ATOMS 3 139 I4/mmm MODE OF CALC=RELA unit=bohr 7.263162 7.263162 23.474178 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT=-2 Ba NPT= 781 R0=.1 RMT= 2.5 Z: 56.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.5000 Z=0.7500 MULT= 2 ISPLIT=-2 -2: X=0.5000 Y=0. Z=0.7500 Fe NPT= 781 R0=.5 RMT= 2.25 Z: 26.0 LOCAL ROT MATRIX:0.7071068-0.7071068 0.000 0.7071068 0.7071068 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.6541 MULT= 2 ISPLIT=-2 -3: X=0. Y=0. Z=0.3459 P NPT= 781 R0=.00010 RMT= 1.50 Z: 15.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 16
[Wien] Fixed spin calculations with antiferromagnetic order
Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran#!/bin/csh -f hup unalias rm set name = $0 set bin = $name:h #directory of WIEN-executables if !(-d $bin) set bin = . set name = $name:t #name of this script-file set logfile = :log set tmp = (:$name)#temporary files set scratch = # set directory for vectors and help files set scratchstring = if ($?SCRATCH) then #if envronment SCRATCH is set set scratch=`echo $SCRATCH | sed -e 's/\/$//'`/ #set $scratch to that value endif #--- functions subroutines alias testinput 'set errin=\!:1;if (! -e \!:1 || -z \!:1) goto \!:2' alias teststatus 'if ($status) goto error' alias testerror 'if ( -e \!:1.error ! -z \!:1.error) goto error' alias teststop'if (\!:1 == $stopafter ) goto stop' alias cleandayfile'grep -v \[ $dayfile .tmp;'\ 'mv .tmp $dayfile' alias output 'set date = `date +(%T)`;'\ 'printf%s\t%s \!:* $date $dayfile' alias exec'($bin/x \!:*) $dayfile;'\ 'teststatus' alias total_exec 'output \!:*;'\ 'exec \!:*;'\ 'cleandayfile;'\ 'testerror \!:1;'\ 'testerror up\!:1;'\ 'testerror dn\!:1;'\ 'teststop \!:1' alias TOTtoFOR'sed s/TOT/FOR/ \!:1 $tmp;'\ 'mv $tmp \!:1' alias FORtoTOT'sed s/FOR/TOT/ \!:1 $tmp;'\ 'mv $tmp \!:1' #--- default parameters set ccut= 0.#upper limit for charge convergence set fcut= 0 #upper limit for force convergence set ecut= 0.0001#upper limit for energy convergence unset ec_conv set cc_conv set fc_conv set ec_test unset ec_test1 unset cc_test unset fc_test set iter= 40#maximum number of iterations set riter = 99#restart after $riter iterations set stopafter #stop after $stopafter set next#set - start cycle with $next set qlimit = 0.05 #set - writes E-L in new in1 when qlimit is fulfilled set in1new = 999 set write_all = -ef # new default: -in1ef is activated (version 10.1) set para set nohns set nohns1 = 0 set it set readHinv unset vec2pratt set it0 set itnum=0 set itnum1=0 set so set orb set orb2 set broyd set eece1 unset eece unset orbc unset orbdu unset dm set ctest=(0 0 0) set etest=(0 0 0) #--- default flags unset renorm set in1orig unset force #set - force-calculation after self-consistency unset f_not_conv unset help #set - help output unset complex #set - complex calculation unset init #set - switches initially set to total energy calc. #--- handling of input options echo($name) options: $argv$logfile set commandline=`echo $name $argv ` alias sb 'shift; breaksw' #definition used in switch while ($#argv) switch ($1) case -[M|m]: shift; set m = $1; sb echo $m case -[H|h]: set help; sb case -so: echo 'so not supported with FSM calculations' exit 3 set so = -so; sb case -nohns: set nohns = -nohns; shift; set nohns1 = $1;sb case -dm: set dm; sb case -orb: set orb2 = -orb set orb = -orb; sb case -orbc: set orbc set orb = -orb; sb case -hf: echo '-hf not yet supported with FSM calculations' exit 3 case -eece: echo '-eece not yet supported with FSM calculations' exit 3 set eece set eece1 = -eece set orbc set orb = -orb; sb case -orbdu: set orbdu set orb = -orb; sb case -it: set itnum = 99; set it = -it; set it0 = -it; sb case -it1: set itnum = 99; set it = -it; set it0 = -it; touch .noHinv; sb case -it2: set itnum = 99; set it = -it; set it0 = -it; touch .fulldiag; sb case -noHinv: set itnum = 99; set it = -it; set it0 = -it; set readHinv = -noHinv; sb case -vec2pratt: set vec2pratt; sb case -p: set para = -p; sb case -I: set init; sb case -NI: unset broyd; sb case -e: shift; set stopafter = $1; sb case -cc: shift; set ccut = $1; set cc_test;unset cc_conv; sb case -ec: shift; set ecut = $1; set ec_test1;unset ec_conv; sb case -fc: shift; set f_not_conv; set fcut = $1; set fc_test;unset fc_conv; sb case -ql: shift; set qlimit = $1; sb case -in1ef: set in1new = -1;set write_all = -ef; sb case -in1new: shift; set in1new = $1;set
Re: [Wien] Fixed spin calculations with antiferromagnetic order
Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, December 2, 2013 3:26 AM To: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Fixed spin calculations with antiferromagnetic order Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran ___ 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] Fixed spin calculations with antiferromagnetic order
No, line 499: if ( $orb2 == -orb ) goto lcore which was anyway introduced only recently in WIEN2k_13 On Mon, 2 Dec 2013, Zhu, Jianxin wrote: Are you meaning the line 489? Thanks, Jianxin -Original Message- From: t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at Reply-To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Date: Monday, December 2, 2013 3:26 AM To: wien@zeus.theochem.tuwien.ac.at wien@zeus.theochem.tuwien.ac.at Subject: [Wien] Fixed spin calculations with antiferromagnetic order Hello all, Sorry, in a previous e-mail I made a mistake. In fact, this is the line 499 if ( $orb2 == -orb ) goto lcore which must be deleted. The following line (606) is ok and should NOT be deleted if ( $orb2 == -orb ) goto lcore1 Note the difference (lcore versus lcore1). I attached a corrected script runfsm_lapw. The bug was affecting runfsm_lapw -orb such that the results were wrong. F. Tran ___ 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] Fixed spin calculations with antiferromagnetic order
Yes, sorry this is probably line 489 in the version of runfsm_lapw that you have. Are you meaning the line 489? Thanks, Jianxin ___ 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] Wien2k data provenance
Dear Prof. Blaha and others, I am attempting to work backward from a Wien2k working directory to fully describe the simulation provenance. I have run into some trouble in attempting to extract the core/valence cuttoff value (default set to -6.0 Ry). I assume this should be recorded somewhere but I have had no luck finding it. Any direction would be appreciated. Regards, Richard Taylor -- Richard Taylor, PhD National Institute of Standards and Technology Tel: (301) 975-5122 ___ 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] Wien2k data provenance
Hello Richard, In outputst at the bottom there'll be a final list of orbitals with a T/F value in the core-state column. Where it switches from true to false is where the ecut was set, an exact value is not recorded as far as I know. If you want to check the value you yourself provided to init you can find the init command in the :log file at the top if you still have it. Regards, Michael Sluydts Taylor, Richard H. schreef op 2/12/2013 21:07: Dear Prof. Blaha and others, I am attempting to work backward from a Wien2k working directory to fully describe the simulation provenance. I have run into some trouble in attempting to extract the core/valence cuttoff value (default set to -6.0 Ry). I assume this should be recorded somewhere but I have had no luck finding it. Any direction would be appreciated. Regards, Richard Taylor -- Richard Taylor, PhD National Institute of Standards and Technology Tel: (301) 975-5122 ___ 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] NMR and Hyperfine coupling
Dear all: I'm trying to perform a calculation with Wien2k 13.1 for the NMR , Here I have two questions: the first one, Could the program has the ability to calculate the Knight shifts of the NMR in metals? The second one: how can I get the hyperfine coupling A from this program, I have already calculate the hyperfine parameters, such as HFF, Borb,Bdip, how can I get the hyperfine coupling A from these parameters? Thank you very much! ___ 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] Hi
Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna Univer sity ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] Hi
You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto:pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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] Hi
Sorry The space group is 189 Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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] Hi
Dear Peter Thanks Now it is running Regards Rajagopalan On Tue, Dec 3, 2013 at 2:38 AM, Peter Blaha pbl...@theochem.tuwien.ac.atwrote: You did not say which lattice/spacegroup yu have. Anyway, most likely the problem is the inaccurate specification of 1/3 and 2/3 in the Tl-position. You have to specify these numbers with full precision. In w2web (or makestruct) you can enter 1/3 and NOT only 0.3 Am 03.12.2013 08:30, schrieb Mathrubutham Rajagopalan: Dear Developers and users, I am interested in studying a compound LaMgTl. I have taken the lattice parameter and positions from this paper Ternary Thallides REMgTl (RE = Y, La – Nd, Sm, Gd – Tm, Lu) Rainer Kraft and Rainer P¨ottgen Institut f¨ur Anorganische und Analytische Chemie, Westf¨alische Wilhelms-Universit¨at M¨unster, Corrensstraße 36, D-48149 M¨unster, Germany Reprint requests to R. P¨ottgen. E-mail: pott...@uni-muenster.de mailto: pott...@uni-muenster.de Z. Naturforsch. 60b, 265 – 270 (2005); received October 4, 2004 I generated the structure file . I am able to run nn, and sgroup While running symmetry i get a error as 2 missing In the structure file Tl atoms are removed. I used the positions as follows AtomPosition La 0.4237 0 0 Mg 0.7550 0.5 Tl 0. 0.3 0.5 Tl10. 0. 0. I will be thankful if I get some help I am using the recent version of WIEN Regards and greetings Rajagopalan -- */ Dr M.Rajagopalan Emeritus Scientist (CSIR) Crystal Growth Center20 6th Main Road Anna Univer sity Chromepet Chennai 600 025 Chennai 600 044 Phone # 22213023 (R) 22359208 (O) Mobile 9445125709 /* ___ 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 -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 -- * Dr M.RajagopalanEmeritus Scientist (CSIR)Crystal Growth Center 20 6th Main RoadAnna University ChromepetChennai 600 025 Chennai 600 044Phone # 22213023 (R) 22359208 (O)Mobile 9445125709* ___ 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
