[Wien] request
Dear users I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U. I used the command runsp_lapw -p -ec 0.1 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and Nd3Si1.25Se7.energydn are empty. Please help me what is the problem.___ 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] showing rhombohedral in hexagonal symmetry
I want to make a struct file for a rhombohedral compound but with hexagonal symmetry. How can i do that? the positions in rhomboherdral are (0 0 0) (2/9 2/9 2/9) (7/9 7/9 7/9) with 166-R3m the equivalent positions by using rhom2hex are (0 0 0) (0 0 0.22) (0 0 0.77) with H space group, with this positions WIEN2K suggest 183 (P 6 m m) space group which seems it is not correct because i think in regard to crystallography, the number of atom during the conversion from rhombohedral to hexagonal may change. Sure, the number of positions is three times larger in the hexagonal setting, but these are symmetry-related. Sm has 1a and 2c positions occupied in the rhombohedral setting (x=2/9), and 3a and 6c in the hexagonal setting (z=2/9). rhomb2hex and hex2rhomb make the correct conversions, but the symmetry-related positions have to be added manually. Compare: http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=rhombohedral http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal (mind the three translations under the word 'coordinates', which bring the 2 specified positions to 6) The case.struct which you search for, is pasted hereafter. Stefaan blebleble H LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 6.856115 6.856115 49.573186 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 3 ISPLIT=15 -1: X=0.6667 Y=0. Z=0. -1: X=0. Y=0.6667 Z=0.6667 Sm NPT= 781 R0=.1 RMT= 2.5 Z: 62.0 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. Z=0. MULT= 6 ISPLIT=15 -2: X=0.6667 Y=0. Z=0.5556 -2: X=0. Y=0.6667 Z=0.8889 -2: X=0. Y=0. Z=0.7778 -2: X=0.6667 Y=0. Z=0. -2: X=0. Y=0.6667 Z=0. Sm NPT= 781 R0=.1 RMT= 2.5 Z: 62.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS ___ 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] request
Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn). On Thu, 6 Feb 2014, Saleem Ayaz wrote: Dear users I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U. I used the command runsp_lapw -p -ec 0.1 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and Nd3Si1.25Se7.energydn are empty. Please help me what is the problem. ___ 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] mBJ calculation stops after 2 cycles
I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all the files mentioned in there exist and are not empty. It contains the following: 5,'MS.inc', 'old','formatted',0 6,'MS.outputc','unknown','formatted',0 8,'MS.vsp','old','formatted',0 9,'MS.clmcor', 'unknown','formatted',0 19,'MS.vns','unknown','formatted',0 20,'MS.struct', 'old','formatted',0 21,'MS.scfc', 'unknown','formatted',0 28,'MS.vrespcor', 'unknown','formatted',0 29,'MS.corewf', 'unknown','formatted',0 83,'MS.rsplcore', 'unknown','formatted',0 and the listing of the files returns: -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct -rw-r--r-- 1 paboulet pmc6881 825 2014-02-05 18:45 MS.inc -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:13 MS.vsp -rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.vrespcor -rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc -rw--- 1 paboulet pmc6881 73K 2014-02-05 23:14 MS.rsplcore -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor From: Lyudmila Dobysheva lyuk...@mail.ru Sent: Thu Feb 06 07:19:02 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is empty. Is there an lcore.def file? What it contains? Make again: run_lapw -p -ec 0.0001 -cc 0.01 -i 200 -NI Does the error repeat in the first or other cycle? If no - that was some aсcidental failure, for example, problem with disk, or the like. If repeats, make in terminal: x lcore and see the results. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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 - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ 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] request
Dear Sir I calculated the density of state in parallel mode by giving the command x lapw2c -p -qtl -up and it give this error. Why the calculation show problem in Nd3Si1.25Se7.energyup thoup I used -p forrtl: severe (24): end-of-file during read, unit 30, file /auto/scratch/khan/job_3984107.arien.ics.muni.cz/Nd3Si1.25Se7/Nd3Si1.25Se7.energyup Image PC Routine Line Source lapw2c 0061249A Unknown Unknown Unknown lapw2c 00610F96 Unknown Unknown Unknown lapw2c 005BAF80 Unknown Unknown Unknown lapw2c 005753FF Unknown Unknown Unknown lapw2c 00574907 Unknown Unknown Unknown lapw2c 00594996 Unknown Unknown Unknown lapw2c 00432A5E fermi_ 43 fermi_tmp_.F lapw2c 00473A83 MAIN__ 296 lapw2_tmp_.F lapw2c 0040418C Unknown Unknown Unknown libc.so.6 2B2A06156C8D Unknown Unknown Unknown lapw2c 00404089 Unknown Unknown Unknown ~ On Thursday, February 6, 2014 9:48 AM, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn). On Thu, 6 Feb 2014, Saleem Ayaz wrote: Dear users I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U. I used the command runsp_lapw -p -ec 0.1 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and Nd3Si1.25Se7.energydn are empty. Please help me what is the problem. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] mBJ calculation stops after 2 cycles
Hi, are you sure that the executable wien2k_13/lcore is present? F On Thu, 6 Feb 2014, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all the files mentioned in there exist and are not empty. It contains the following: 5,'MS.inc', 'old','formatted',0 6,'MS.outputc','unknown','formatted',0 8,'MS.vsp','old','formatted',0 9,'MS.clmcor', 'unknown','formatted',0 19,'MS.vns','unknown','formatted',0 20,'MS.struct', 'old','formatted',0 21,'MS.scfc', 'unknown','formatted',0 28,'MS.vrespcor', 'unknown','formatted',0 29,'MS.corewf', 'unknown','formatted',0 83,'MS.rsplcore', 'unknown','formatted',0 and the listing of the files returns: -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct -rw-r--r-- 1 paboulet pmc6881 825 2014-02-05 18:45 MS.inc -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:13 MS.vsp -rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.vrespcor -rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc -rw--- 1 paboulet pmc6881 73K 2014-02-05 23:14 MS.rsplcore -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor From: Lyudmila Dobysheva lyuk...@mail.ru Sent: Thu Feb 06 07:19:02 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is empty. Is there an lcore.def file? What it contains? Make again: run_lapw -p -ec 0.0001 -cc 0.01 -i 200 -NI Does the error repeat in the first or other cycle? If no - that was some aсcidental failure, for example, problem with disk, or the like. If repeats, make in terminal: x lcore and see the results. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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 - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] mBJ calculation stops after 2 cycles
Hi, Yes, I have just checked this out. Pascal From: t...@theochem.tuwien.ac.at Sent: Thu Feb 06 10:48:13 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles Hi, are you sure that the executable wien2k_13/lcore is present? F On Thu, 6 Feb 2014, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. Second, I checked the lcore.def file: all the files mentioned in there exist and are not empty. It contains the following: 5,'MS.inc', 'old','formatted',0 6,'MS.outputc','unknown','formatted',0 8,'MS.vsp','old','formatted',0 9,'MS.clmcor', 'unknown','formatted',0 19,'MS.vns','unknown','formatted',0 20,'MS.struct', 'old','formatted',0 21,'MS.scfc', 'unknown','formatted',0 28,'MS.vrespcor', 'unknown','formatted',0 29,'MS.corewf', 'unknown','formatted',0 83,'MS.rsplcore', 'unknown','formatted',0 and the listing of the files returns: -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct -rw-r--r-- 1 paboulet pmc6881 825 2014-02-05 18:45 MS.inc -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:13 MS.vsp -rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.vrespcor -rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc -rw--- 1 paboulet pmc6881 73K 2014-02-05 23:14 MS.rsplcore -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor From: Lyudmila Dobysheva lyuk...@mail.ru Sent: Thu Feb 06 07:19:02 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is empty. Is there an lcore.def file? What it contains? Make again: run_lapw -p -ec 0.0001 -cc 0.01 -i 200 -NI Does the error repeat in the first or other cycle? If no - that was some aсcidental failure, for example, problem with disk, or the like. If repeats, make in terminal: x lcore and see the results. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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 - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ 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 - Pascal Boulet Aix-Marseille University MADIREL Laboratory Avenue Normandie-Niemen 13397 Marseille Cedex 20 Email: pascal.bou...@univ-amu.fr Tel. +33 413 55 18 10 Fax +33 413 55 18 50 ___ 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] Please help me
Dear All Please some one help me that can i do calculation using GW method in Wien2k. If yes then how please help me. with best regards Kalsoom___ 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] Not able to stop charge leakage. Tried Reduced RMT/seperation energy
SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state Please try to give -7.0, if this again leak out then give -8.0 and go up to -9.8 On Monday, February 3, 2014 11:40 AM, Naseem Hassan rahesk...@gmail.com wrote: Dear Users I tried to stop the charge leakage although I changed the seperation energy up to -10Ry and also reduced the RMT upto 5%. Both of the actions was not able to prevent charge density. Kindly have a look on the information below to understand the problem. SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state :WARNING: 0.965 Te CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4P*-8.883-8.883 :WARNING: ORBITAL: 4P -8.169-8.169 :WARNING: 0.965 Te CORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4P*-8.883-8.883 :WARNING: ORBITAL: 4P -8.169-8.169 LSTART ENDS 0.167u 0.008s 0:00.17 94.1% 0+0k 0+960io 0pf+0w Best Reagrds Naseem ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] mBJ calculation stops after 2 cycles
On 06.02.2014 13:36, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. 1) If repeats, make in terminal: x lcore and see the results. ??? -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05 18:43 MS.struct -rw-r--r-- 1 paboulet pmc6881 825 2014-02-05 18:45 MS.inc -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:13 MS.vsp -rw--- 1 paboulet pmc6881 977K 2014-02-05 23:13 MS.vns -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.vrespcor -rw--- 1 paboulet pmc6881 1.1K 2014-02-05 23:14 MS.scfc -rw--- 1 paboulet pmc6881 73K 2014-02-05 23:14 MS.rsplcore -rw--- 1 paboulet pmc6881 8.6K 2014-02-05 23:14 MS.outputc -rw--- 1 paboulet pmc6881 160 2014-02-05 23:14 MS.corewf -rw--- 1 paboulet pmc6881 62K 2014-02-05 23:14 MS.clmcor We see that some output of lcore had been actually done. 2) Look in scfc and outputc files what they contain. 3) better send struct file, so that we could repeat the calculation. 4) now I cannot understand from where you have taken the line in the first letter: ec cc and fc_conv 0 0 1 in cycle 2ETEST: 3.399591825000 CTEST: .5658994 Mixer should have done this, but lcore stopped in the cycle 2 ??? Send, then, the dayfile also. On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is empty. 5) do look inside the lcore.error file, maybe it is not empty. Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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] Please help me
There is no GW module officially included in WIEN2k, but a separate GW code being developed by Mr. Hong Jiang: http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html Be aware that GW calculations require important computational ressources. F. Tran On Thu, 6 Feb 2014, kalsoom Khan wrote: Dear All Please some one help me that can i do calculation using GW method in Wien2k. If yes then how please help me. with best regards Kalsoom ___ 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] w2web interface not launching from web browser
[ahuja@localhost ~]$ w2web = Your terminal shows localhost not localhost.localdomain. Have you tried localhost for the w2web setup? On 2/6/2014 2:58 AM, Ushma Ahuja wrote: Dear Wien2k users, I have installed Wien2k_13 in an intel core I7 machine with Red hat Linux 5.5 I did the site configuration with root login and then did the user configuration for the local user. On installing w2web in the local user, the respective directory files are all generated successfully in Wien2k's folder but I am unable to access the w2web interface through the web browser (I am using Firefox). I keep getting the server not found message. Also, I get the following message on the terminal. On removing the w2web directory and on re-installing it, I am again getting the same message. [ahuja@localhost ~]$ w2web ### # w2web starter # # Copyright (C) 2001 luitz.at # ### hostname: Host name lookup failure w2web installer on host localhost.localdomain ### # w2web installer # # Copyright (C) 2001 luitz.at # ### Checking for Installation in /home/blahuja/.w2web/localhost.localdomain hostname: Host name lookup failure w2web failed to bind port 7890 - port already in use! You may want to try w2web -p portnumber I also tried to create a ssh tunnel and got the following message: [ahuja@localhost Wien2k_13]$ ssh -fNL 2000:localhost.localdomain:1244 user@localhost.localdomain ssh: localhost.localdomain: Temporary failure in name resolution [ahuja@localhost Wien2k_13]$ ssh -fNL 2000:localhost.localdomain:1244 ahuja@localhost.localdomain ssh: localhost.localdomain: Temporary failure in name resolution I have tried executing some scf cycles for sample TiC from the terminal just to check on the proper installation of Wien and they seem to be doing fine. It is only the w2web interface I can't access right now. Any help would be great! regards, Ms. Ushma Ahuja Faculty of Engineering Mohan Lal Sukhadia University Udaipur, 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
[Wien] showing rhombohedral to hexagonal symmetry
Dear Prof. StefaanCottenier, Thanks for your nice guide ___ 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] Bi2Se3 atomic positions in wien2k structure file.
Dear Users, This is strange but what else I can do except reporting it. I am unable to download the attachment from the fallowing email which is in the archive (probably never attached). http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08497.html Kindly suggest me how can I make Bi2Se3 structure file ? The space group is space group R3m (166)and structure is hexagonal. *But I do not know how many atoms should * *I generate for structure file and what are the positions for respective * *atoms ? I would appreciate if some one help how to find position* *from the official link below, in this way I will learn alot. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal * Best wishes Naseem (A beginner in wien2k code) ___ 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] Bi2Se3 atomic positions in wien2k structure file.
Crystallography.nethttp://Crystallography.net appears to have the structure you want: http://www.crystallography.net/9011965.html Simply download the .CIF file and use 'cif2struct'. Regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.atmailto:eamon.mcderm...@tuwien.ac.at Office: +43 (1) 58801-165304 Scheduling: http://doodle.com/eamon.mcdermott On Feb 6, 2014, at 3:35 PM, Naseem Hassan rahesk...@gmail.commailto:rahesk...@gmail.com wrote: Dear Users, This is strange but what else I can do except reporting it. I am unable to download the attachment from the fallowing email which is in the archive (probably never attached). http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08497.html Kindly suggest me how can I make Bi2Se3 structure file ? The space group is space group R3m (166)and structure is hexagonal. But I do not know how many atoms should I generate for structure file and what are the positions for respective atoms ? I would appreciate if some one help how to find position from the official link below, in this way I will learn alot. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal Best wishes Naseem (A beginner in wien2k code) ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.atmailto:Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.
Dear Sir, Thank you so much for your input. Sir, if possible kindly teach me how to extract position from the fallowing wycoff position. Please help because it will be a general skill that will add to my knowledge. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal Thank You Sir, Naseem (A beginner) On Thu, Feb 6, 2014 at 7:55 PM, McDermott Eamon John Gordon eamon.mcderm...@tuwien.ac.at wrote: Crystallography.net appears to have the structure you want: http://www.crystallography.net/9011965.html Simply download the .CIF file and use 'cif2struct'. Regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at Office: +43 (1) 58801-165304 Scheduling: http://doodle.com/eamon.mcdermott On Feb 6, 2014, at 3:35 PM, Naseem Hassan rahesk...@gmail.com wrote: Dear Users, This is strange but what else I can do except reporting it. I am unable to download the attachment from the fallowing email which is in the archive (probably never attached). http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08497.html Kindly suggest me how can I make Bi2Se3 structure file ? The space group is space group R3m (166)and structure is hexagonal. *But I do not know how many atoms should * *I generate for structure file and what are the positions for respective * *atoms ? I would appreciate if some one help how to find position * *from the official link below, in this way I will learn alot. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal * Best wishes Naseem (A beginner in wien2k code) ___ 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 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] dstart error- wien2k 2013
Hello, Im working on ternary compound with spinel symmetry using *wien2k 2009* and every thing is gone well. But when I tried to repeat the same calculation with *wien2k 2013*, there is an error just after xdstart ! the error is ROTDEF : no sym operation found ( it is for two atoms) , knowing that no problem for x sgroup and x symmetry ! I want to know if this error has a relation with the wien2k's version,. Then, What can I do to overcome this error?? Can someone help me please best regards ___ 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] Bi2Se3 atomic positions in wien2k structure file.
I suggest that you do a Google Search e.g. https://www.google.com/search?q=wycoff+positionsoq=wycoff+positionsaqs=chrome..69i57.4946j0sourceid=chromeie=UTF-8#q=wyckoff+positionsspell=1 On Thu, Feb 6, 2014 at 9:30 AM, Naseem Hassan rahesk...@gmail.com wrote: Dear Sir, Thank you so much for your input. Sir, if possible kindly teach me how to extract position from the fallowing wycoff position. Please help because it will be a general skill that will add to my knowledge. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal Thank You Sir, Naseem (A beginner) On Thu, Feb 6, 2014 at 7:55 PM, McDermott Eamon John Gordon eamon.mcderm...@tuwien.ac.at wrote: Crystallography.net appears to have the structure you want: http://www.crystallography.net/9011965.html Simply download the .CIF file and use 'cif2struct'. Regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at Office: +43 (1) 58801-165304 Scheduling: http://doodle.com/eamon.mcdermott On Feb 6, 2014, at 3:35 PM, Naseem Hassan rahesk...@gmail.com wrote: Dear Users, This is strange but what else I can do except reporting it. I am unable to download the attachment from the fallowing email which is in the archive (probably never attached). http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08497.html Kindly suggest me how can I make Bi2Se3 structure file ? The space group is space group R3m (166)and structure is hexagonal. But I do not know how many atoms should I generate for structure file and what are the positions for respective atoms ? I would appreciate if some one help how to find position from the official link below, in this way I will learn alot. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal Best wishes Naseem (A beginner in wien2k code) ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ 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] Bi2Se3 atomic positions in wien2k structure file.
Dear Professor Marks, Surely you are advising me right. The similar question was asked by another student but was not entertained on the mailing list. For example to generate ZnAl2O4 structure. We just select 3 atoms in Strucgen and give positions Zn (0.125,0.125,0.125), Al (0.5,0.5,0.5) and O(0.25,0.25,0.25) along with selecting space group #227. It generates 14 atoms primitive cell aumatically. If we see the wycoff positions for the space group# 227 ( http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=227gor=1) I would never have idea how many atoms should I select and how to give positions of these values. I will definitely read wycoff positions in depth But kindly through some light on my confusion. Thank You Sir Marks and McDermott. On Thu, Feb 6, 2014 at 8:59 PM, Laurence Marks l-ma...@northwestern.eduwrote: I suggest that you do a Google Search e.g. https://www.google.com/search?q=wycoff+positionsoq=wycoff+positionsaqs=chrome..69i57.4946j0sourceid=chromeie=UTF-8#q=wyckoff+positionsspell=1 On Thu, Feb 6, 2014 at 9:30 AM, Naseem Hassan rahesk...@gmail.com wrote: Dear Sir, Thank you so much for your input. Sir, if possible kindly teach me how to extract position from the fallowing wycoff position. Please help because it will be a general skill that will add to my knowledge. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal Thank You Sir, Naseem (A beginner) On Thu, Feb 6, 2014 at 7:55 PM, McDermott Eamon John Gordon eamon.mcderm...@tuwien.ac.at wrote: Crystallography.net appears to have the structure you want: http://www.crystallography.net/9011965.html Simply download the .CIF file and use 'cif2struct'. Regards, -- Eamon McDermott, M.Sc. Institute of Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at Office: +43 (1) 58801-165304 Scheduling: http://doodle.com/eamon.mcdermott On Feb 6, 2014, at 3:35 PM, Naseem Hassan rahesk...@gmail.com wrote: Dear Users, This is strange but what else I can do except reporting it. I am unable to download the attachment from the fallowing email which is in the archive (probably never attached). http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08497.html Kindly suggest me how can I make Bi2Se3 structure file ? The space group is space group R3m (166)and structure is hexagonal. But I do not know how many atoms should I generate for structure file and what are the positions for respective atoms ? I would appreciate if some one help how to find position from the official link below, in this way I will learn alot. http://cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=166grha=hexagonal Best wishes Naseem (A beginner in wien2k code) ___ 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] request
Most likely the problem is that you don't have a valid .processes file in your directory. Without that, wien2k neglects the -p switch ... Am 06.02.2014 10:36, schrieb Saleem Ayaz: Dear Sir I calculated the density of state in parallel mode by giving the command x lapw2c -p -qtl -up and it give this error. Why the calculation show problem in Nd3Si1.25Se7.energyup thoup I used -p forrtl: severe (24): end-of-file during read, unit 30, file /auto/scratch/khan/job_3984107.arien.ics.muni.cz/Nd3Si1.25Se7/Nd3Si1.25Se7.energyup Image PCRoutineLineSource lapw2c 0061249A Unknown Unknown Unknown lapw2c 00610F96 Unknown Unknown Unknown lapw2c 005BAF80 Unknown Unknown Unknown lapw2c 005753FF Unknown Unknown Unknown lapw2c 00574907 Unknown Unknown Unknown lapw2c 00594996 Unknown Unknown Unknown lapw2c 00432A5E fermi_ 43 fermi_tmp_.F lapw2c 00473A83 MAIN__296 lapw2_tmp_.F lapw2c 0040418C Unknown Unknown Unknown libc.so.6 2B2A06156C8D Unknown Unknown Unknown lapw2c 00404089 Unknown Unknown Unknown ~ On Thursday, February 6, 2014 9:48 AM, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Hi, For a parallel calculation (-p), the orbitals energies are printed in case.energyup_1, case.energyup_2, etc. (the same for dn). On Thu, 6 Feb 2014, Saleem Ayaz wrote: Dear users I run the scf for spin polarize calculation of Nd3Si1.25Se7 using GGA+U. I used the command runsp_lapw -p -ec 0.1 -orb and converged the energy. The calculations are completed but Nd3Si1.25Se7.energyup and Nd3Si1.25Se7.energydn are empty. Please help me what is the problem. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at mailto: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 -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] Bi2Se3 atomic positions in wien2k structure file.
There is an entire branch of science called Crystallography. Please do not expect us to give the equivalent of a crystallography 101 lecture in a newsgroup. In (too) short, atomic positions as well as spacegroup assigments are determined experimentally, typically by X-ray diffraction. And while it is always possible to state which of these atomic positions corresponds to which Wyckoff site in the group-theoretical treatment of the unit cell symmetry, the reverse is usually not true. (Not all the Wyckoff positions need to be occupied, also most have free numeric parameters x, y, and/or z that are not determined by symmetry considerations anyway). Wyckoff position tells you something about symmetry effects at that point, and in cases such as your ZnAl2O4 can be used as a shorthand notation for the coordinates - Zn on 16c, Al on 8b and O on 32e with x=0.25. (Actually the 0.25 is a bit misleading - this is not an exact symmetry-imposed number like the 1/8 and 1/2 of the other two sites - it might just as well be 0.2473 or something, just that it is the same in x,y,z) Normally in inorganic chemistry one would learn a few typical crystal structures - structure types - that certain key compound classes crystallize in (spinel or inverse spinel in your case), and would then be able to generate at least an approximate structure from the knowledge that something crystallizes in such-and-such structure type. For exact coordinates, consult databases and/or original publications. -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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] 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
Re: [Wien] Bi2Se3 atomic positions in wien2k structure file.
Thank you Sir, Kroeker. for your illustration. I really appreciate you kind response. Thank you once again. Best Wishes Naseem On Fri, Feb 7, 2014 at 1:48 AM, Martin Kroeker mar...@ruby.chemie.uni-freiburg.de wrote: There is an entire branch of science called Crystallography. Please do not expect us to give the equivalent of a crystallography 101 lecture in a newsgroup. In (too) short, atomic positions as well as spacegroup assigments are determined experimentally, typically by X-ray diffraction. And while it is always possible to state which of these atomic positions corresponds to which Wyckoff site in the group-theoretical treatment of the unit cell symmetry, the reverse is usually not true. (Not all the Wyckoff positions need to be occupied, also most have free numeric parameters x, y, and/or z that are not determined by symmetry considerations anyway). Wyckoff position tells you something about symmetry effects at that point, and in cases such as your ZnAl2O4 can be used as a shorthand notation for the coordinates - Zn on 16c, Al on 8b and O on 32e with x=0.25. (Actually the 0.25 is a bit misleading - this is not an exact symmetry-imposed number like the 1/8 and 1/2 of the other two sites - it might just as well be 0.2473 or something, just that it is the same in x,y,z) Normally in inorganic chemistry one would learn a few typical crystal structures - structure types - that certain key compound classes crystallize in (spinel or inverse spinel in your case), and would then be able to generate at least an approximate structure from the knowledge that something crystallizes in such-and-such structure type. For exact coordinates, consult databases and/or original publications. -- Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de c/o Prof.Dr. Caroline Roehr Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg ___ 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
