[Wien] Use of in1new switch for spin orbit coupling
Dear Wien2k users, My case.in1 initially looked this WFFIL(WFPRI, SUPWF) 8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.56 0.001 STOP 1 1 -1.38 0.002 CONT 1 10.30 0.000 CONT 1 30.30 0.005 CONT 1 20.30 0.005 CONT 1 0.304 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 1 1 -3.97 0.001 STOP 1 20.30 0.005 CONT 1 00.30 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.5 61 emin/emax/nband #red Then I ran the following command run_lapw -cc 0.0001 -ec 0.0001 -in1new 6 I got the following case.in1 WFFIL(WFPRI, SUPWF) 8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT .65956 6 0 global e-param with N other choices, napw 00.623 0.000 CONT 1 0 -2.539 0.000 CONT 1 10.704 0.000 CONT 1 1 -0.547 0.000 CONT 1 20.703 0.000 CONT 1 30.806 0.000 CONT 1 .65956 4 0 global e-param with N other choices, napw 00.579 0.000 CONT 1 10.715 0.000 CONT 1 1 -3.017 0.001 STOP 1 20.745 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 2.0 61 emin/emax/nband #red Now by running the command again run_lapw -cc 0.0001 -ec 0.0001 -so Which energy do we have to take in the case.inso file If we see from case.in1, -1.38 (which usually we would have taken) for L=1 changes to 0.704 after in1new switch Do we have to put 0.704 as the energy for the first element in case.inso Any suggestion would be of great help. Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/2b333139/attachment.htm
[Wien] errors in lapwso
to Problem with LAPWSO + ORB(nmod=3) * * * I could verify the problem. * * It is in SRC_orb/main.f Find the line: thetaloc=ACOS(xloc(3)) and put just BEFORE this line: if(xloc(3).gt.1.d0) xloc(3)=1.d0 and recompile. Reason: numerical rounding problems. After rotations from (111) direction into local (001), the vector was (0,0,1.5) and the ACOS(1.5) of a number gt. 1. leads to NANs *Did I need to add the line? Since my case.inso file is WFFIL 4 1 0 llmax,ipr,kpot -10. 1.5 emin,emax (output energy window) 0. 0. 1. direction of magnetization (lattice vectors) And my wien2k version is wien2k_09.2 on a cluster with Centos 5.4. Any suggestions will be appreciated. Thank you in advance. Best, -- 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/20100504/35afe4fb/attachment.htm
[Wien] Density error when switching off the symmetry of Aluminum FCC
Dear Wien2k users and developers, I want to simulate an Aluminum cubic FCC cell, with four atom basis (1 corner, 3 face-centered) explicitly given and no symmetry considered. I have made the initialization skipping executing the symmetry shell. every thing goes ok during the initialization until executing the starting density: density.error file is produced: 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 1 'ROTDEF' - atomposition of jatom 0.000 0.000 0.000 'ROTDEF' - atomposition of index 0.000 0.000 0.000 How can I proceed if I want to not use any kind of symmetry? please see below my mater input struct file P LATTICE,NONEQUIV.ATOMS: 4 MODE OF CALC=RELA unit=bohr 7.653000 7.653000 7.653000 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 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=0.5000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0. MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 -1 0 0 0. 0 1 0 0. 0 0 1 0. 4 1 0 0 0. 0-1 0 0. 0 0-1 0. 5 1 0 0 0. 0-1 0 0. 0 0 1 0. 6 1 0 0 0. 0 1 0 0. 0 0-1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 thanks in advance and best regards -- Abedalhasan BREIDI PhD student in Condensed Matter Universit? de Metz - Institut de Physique LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES Adresse:1 Boulevard Arago- BP 87811 57078 METZ CEDEX 3 - FRANCE http://www.univ-metz.fr/recherche/labos/lpmd/ Abedalhasan.breidi at univ-metz.fr _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/10599b70/attachment.htm
[Wien] Density error when switching off the symmetry of Aluminum FCC
You should make all four positions explicitly inequivalent (by replacing the first space after 'Al' by 1-2-3-4, respectively) and do not skip the symmetry step (start with 0 symmetry operation in your initial case.struct, to let the proper symmetry operations be generated). Stefaan I want to simulate an Aluminum cubic FCC cell, with four atom basis (1 corner, 3 face-centered) explicitly given and no symmetry considered. I have made the initialization skipping executing the symmetry shell. every thing goes ok during the initialization until executing the starting density: density.error file is produced: 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 1 'ROTDEF' - atomposition of jatom 0.000 0.000 0.000 'ROTDEF' - atomposition of index 0.000 0.000 0.000 How can I proceed if I want to not use any kind of symmetry? please see below my mater input struct file P LATTICE,NONEQUIV.ATOMS: 4 MODE OF CALC=RELA unit=bohr 7.653000 7.653000 7.653000 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 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=0.5000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.5000 Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.5000 Y=0.5000 Z=0. MULT= 1 ISPLIT= 8 Al NPT= 781 R0=0.0001 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 8 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 -1 0 0 0. 0 1 0 0. 0 0 1 0. 4 1 0 0 0. 0-1 0 0. 0 0-1 0. 5 1 0 0 0. 0-1 0 0. 0 0 1 0. 6 1 0 0 0. 0 1 0 0. 0 0-1 0. 7 1 0 0 0. 0 1 0 0. 0 0 1 0. 8 thanks in advance and best regards -- Abedalhasan BREIDI PhD student in Condensed Matter Universit? de Metz - Institut de Physique LABORATOIRE DE PHYSIQUE DES MILIEUX DENSES Adresse:1 Boulevard Arago- BP 87811 57078 METZ CEDEX 3 - FRANCE http://www.univ-metz.fr/recherche/labos/lpmd/ Abedalhasan.breidi at univ-metz.fr Hotmail: Free, trusted and rich email service. Get it now. https://signup.live.com/signup.aspx?id=60969 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Stefaan Cottenier Center for Molecular Modeling (CMM) Ghent University Technologiepark 903 (2nd floor) BE-9052 Zwijnaarde Belgium http://molmod.Ugent.be email: Stefaan . Cottenier /at/ UGent . be
[Wien] Optical Properties
Dear Wien2k Users, ?Is what we read in file case.epsilon from the optic (KRAM) calculations the usual static dielectric constant (relative electric permittivity) of our material? ? Thanks a lot. Haleh Safdari -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/2bcd1623/attachment.htm
[Wien] Optical Properties
Dear Ms.Safdari, For calculation of static dielectric constant, you must be use from real curve of dielectric function in zero eV. Best wishes, Rahnama Dr. H.A.Rahnamaye Aliabad Department of physics,Tarbiat Moallem university of Sabzevar, Sabzevar,Iran --- On Tue, 5/4/10, Haleh Safdari hsafdari at yahoo.com wrote: From: Haleh Safdari hsafd...@yahoo.com Subject: [Wien] Optical Properties To: wien at zeus.theochem.tuwien.ac.at Date: Tuesday, May 4, 2010, 11:31 PM Dear Wien2k Users, ?Is what we read in file case.epsilon from the optic (KRAM) calculations the usual static dielectric constant (relative electric permittivity) of our material? ? Thanks a lot. Haleh Safdari -Inline Attachment Follows- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100504/9374e81f/attachment.htm
