[Wien] [Wien2k Users] The problem of lattice stability of tetragonal lattice
Dear Wien2k users, When we consider Zr (hcp) in a tetragonal or orthorhombic lattice, we have to consider the c/a optimization. Now, we can consider Zr in tetragonal lattice with 1 or more than 1 equivalant point also. But both these structures are tetragonal. Now the difference ENE(Zr, hcp)-ENE(Zr,tetragonal, one equivalent position) and ENE(Zr,hcp)-ENE(Zr,tetragonal, more than 1 equivalent position ) both would be different (after c/a optimization...) Both are the measure of the lattice stability for a tetragonal lattice. In both the cases I get a smooth variation of energy and c/a % change. But I am not sure which one to take. There should be only one value of lattice stability irrespective of 1 atomic position or more than 1 positions. Am I right here? What should be the right approach? I envisage the following approach 1. c/a optimization. 2. With the equilibrium lattice parameters, force minimize using mini 3. With the equilibrium lattice parameters and equilibrium atomic positions, get the energy vs c/a. plot Is the approach right? Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100426/0284f7c8/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: ATT00033.txt URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100426/0284f7c8/attachment.txt
[Wien] errors in lapwso
Dear all, I intend to do SO calculation and before that I have finished a regular scf calculation. But the calculation crashed. Here is the error report: - cleaning /home/bshao/wien2k/FeAl31 LAPW0 END grep: .processes: No such file or directory grep: .processes: No such file or directory LAPW1 END LAPW1 END LAPW1 END ... LAPW1 END LAPW1 END LAPW1 END LAPWSO END ... LAPWSO END LAPWSO END forrtl: severe (64): input conversion error, unit 5, file /home/bshao/wien2k/FeAl31/FeAl31.in2c Image PCRoutineLineSource lapw2c 00990E8D Unknown Unknown Unknown lapw2c 0098F995 Unknown Unknown Unknown lapw2c 00930199 Unknown Unknown Unknown lapw2c 008ED0ED Unknown Unknown Unknown lapw2c 008EC93A Unknown Unknown Unknown lapw2c 00910F6E Unknown Unknown Unknown lapw2c 0090EB27 Unknown Unknown Unknown lapw2c 00489FEF MAIN__215 lapw2_tmp_.F lapw2c 0040C4FC Unknown Unknown Unknown libc.so.6 003DF541D974 Unknown Unknown Unknown lapw2c 0040C409 Unknown Unknown Unknown cp: cannot stat `.in.tmp': No such file or directory rm: cannot remove `.in.tmp': No such file or directory rm: cannot remove `.in.tmp1': No such file or directory stop error -- How can I remove this error? Thank you in advance. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100426/a32442cd/attachment.htm
[Wien] LMO for LSMO
Dear Prof. Blaha and WIEN2k users, Of course I always use w2web :) I was manipulating sphere sizes to avoid leakage of Mn atom, I don't know what went wrong, but its unimportant now. Today I started calculation from the scratch in a new directory. I used automatic RMT calculation in StructGen, then I needed to use -8 Ry in lstart to avoid Mn leakage. I set 56.7 for La charge, and in case.inst I did: La Xe 2 5, 2,1.0 N 5, 2,0.0 N 6,-1,1.0 N 6,-1,0.7 N This has reproduced the recently published LDA result from J. Phys.: Condens. Matter 21 (2009) 266002. So far so good ! How much will I gain from including the GGA+U ? I am mosty interested in realistic Fermi surface. Regards, Lukasz Peter Blaha wrote: Why don't you create the struct file with w2web ??? Mn1NPT= 781 R0=0.0001 RMT=2.1000 Z: 25.0 O 1NPT= 781 R0=0.0001 RMT=1.5600 Z: 8.0 La1NPT= 781 R0=0.0005 RMT=3.6200 Z: 57.0 We have put lots of effort into it to select meaningful parameters. One cannot use arbitraryly chosen sphere radii, even the R0 values are not usable. Either you use the tools we provide, or you must carefully read the UG, the faq pages, S.Cotteniers book, the advises in the mailing list,... and follow them. Start a fresh case and create the struct file according to w2web. Lukasz Plucinski schrieb: Dear WIEN2k Experts, My goal is to calculate LSMO, so I try ideal LMO first. Initialization and first SCF cycle goes fine, but then I have error in SELECT in the second cycle. I reduced mixing to 0.01 and error still happens: FORTRAN STOP LAPW0 END FORTRAN STOP LAPW1 END FORTRAN STOP LAPW1 END FORTRAN STOP LAPW2 END FORTRAN STOP LAPW2 END FORTRAN STOP CORE END FORTRAN STOP CORE END FORTRAN STOP MIXER END in cycle 2ETEST: 0 CTEST: 0 FORTRAN STOP LAPW0 END FORTRAN STOP SELECT - Error stop error This is with standard PBE GGA, 500 k-points (7x7x7), and with spin-polarized calculations. I didn't try GGA+U yet. Error files and struct file attached. Same happens without spin-polarized but only in 6th SCF cycle -- error files for non-spin-polarized attached as ZIP. Could you please advise how to preceed ? Regards, Lukasz ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
