[Wien] Ab inition and DFT
Dears users Can someone please explain the difference between ab initio calculation and DFT. As I know , ab initio calculation is based on wave function without any empirical parameters . DFT is based on density of charge but it uses the empirical parameters (within Exchange-correlation potentiel PBE , GGA..). Is it correct ?. If it is correct , why some papers consider DFT as ab initio calculation. Thanks 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
[Wien] Parallel calculation
Dear Can someone tell me how I can install the parallel calculation for Wien2k . Thanks in advance 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
[Wien] Orbital energy
Dear In which file I can found the valence orbitals energies levels for each atom. Thank you. 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
[Wien] COOP
Dear I don't know whether or not wien2k can calculate COOP (Crystal Orbital Overlap Populations)?. Thanks ___ 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] Energy for optical.properties
Hi Im calculating the dielectric function and Eloss in [0-15 eV] using wien2k My question is : can I extend my calculation to 30 eV ? And how ? Thanks in advance ___ 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] imaginary dielectric function
Hi, Using Wien2k , I have calculate the imaginary part of dielectric function (epsilon2) as function of photon energy. I have two questions: : 1) How I can know at which high point symmetry , the epsilon2 is calculated 2 ) I need to calculate , with wien2k, the imaginary part of dielectric function versus q ( epsilon 2=f(q)). How can I do this ? Thanks for your help ___ 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] SOC
Hi Please can someone gives me the steps of calculations with spin-orbit ? Thanks in advance ___ 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] EELs spectra
Hi I have calculated the energy loss spectra of my compound( afte x kram) . Now , how I can campare my EELs spectra with the available experimental one ?? Whatis the common between the two spectrum ? Can someone explain to me . Thanks in advance . ___ 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] x symmetry problem
Dear All, my struct file includes 2 atoms I do Initialization step on WIEN2k (2009) and it is ok I do again the same step on WIEN2k-11.1 , I have this problem : *when runing x symmetry, this message is shown: 2 missing * I understood that the second atom is not found , even it is eliminated from struct.file what can I do ? Thank in advance Best ___ 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] effective masse
Dear all, Can some one help me how I can calculate the effective masse of hole and electron , from the structure bands ?? Thanks in advance Best Regards Imen ___ 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] optical properties
Hi My compound is a half-metal ..How I can calculate its optical properties I know calculate the optical properties of semiconductors ..It is the same steps or there are some particularties ??? Can some one help me Please..Thanks in advance Best, ___ 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] question about optical properties
Dear all , I'm working on magnetic semiconductor: it is a half metal : a semiconductor for spin up and a metal for spin down. When I calculate the optical properties , I do it for spin up ( a semiconducting aspect ) and for spin down ( metallic aspect) , then I addjoint the two spin up-dn *My question is:* The calculation steps are the same for spin up and down? there is no difference between them . I mean : in the case of spin down when the compound is a metal, I introduce the intraband transitions even if the compound is a semi metal?? Waiting your reply and thanks in advance Best Regards Imen ___ 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] optimization internal positions
Hello, In order to optimize the internal position u, I have do these steps just after the Initialization : 1) I have chosen 6 for change structures and 20 for iterations 2) job file : min_lapw 3) prepare commande 4) start it Then, during the iterations I have this warning : overlapping spheres. I have increased the Rmt value. But after some iterations I have this error : *stop in mini, small force *what means.?? what I can do to overcome this probleme and my steps are corrects??? Can someone help me Please and thanks in advance ___ 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] optical properties for metals
Hello, I'm working on half-metal compound. I have calculated the optical properties for spin up (it is a semiconductor). Now , I want to calculate the optical features for spin down where the herein compound is a metal. My question is : To calculate the optical properties for metal , I follow the same steps done for spin up ( Semiconductor) but in case.inkram I put 1 fro intrabands transitions ( 1 means yes) ??? Waiting your reply and Thanks in advance 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
[Wien] Supercell
Dear, I'm working on supercell. Indeed, I have built the supercell 1*1*5 and I have done the initilization. Just after xnn and view output, the code request:* Use new struct-file: yes* *no* Here..What I can choose ?? Me, I have chosen* NO* , then I changed the space groupe after a warning after x sgroup . I want know if my steps are correct??? Knowing that even if I use the new struct file ( choosing *YES*), the warning after x sgroup remains and the changing of space groupe is always asked. Can someone helps 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
[Wien] lapw2 error
Hello, I'm working on a magnetic compound . I do the SCF (runsp_lapw) and it went well. Then to calculate the DOS, I executed the command ''x lapw2-qtl'' but I have this error in lapw2 !! : Error in LAPW2 'LAPW2' -can't open unit 18 'LAPW2'filename : case.vsp 'LAPW2' Status: old form : formatted what can I do to overcome my probleme , can someone helps me please and Thanks in advance 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
[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
[Wien] quasi-bidimensional compounds
Dear Wien2k Users and developers , I look forward to calcultate the physical properties of quasi-bidimensional compounds ( in the case of low-dimensional eg following a given direction) but I I have no idea how ! . So, I want to know : 1) Wien2k code is able to calculated the structural, electronic and optical features of quasi-bidimensional compounds?? 2) Please, Can someone tell me How we can do the SCF calculations and the electronic structure of theses compounds ? I mean if there are some particuliar procedures or techniques ?? Thanks in advance ___ 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] spinel structure
hello, I'm working on ternary compound with spinel structure . It is a halfmetallic. I have 2 question : 1) to calculate the electronic and optical properties, I done the Initilaziation calcul with spin polarization (dstart for up and down spin) and no antiferromgn calcul. Here I do run_lapw or runsp_lapw? 2) I tried to calculate the optical properties for down spin ( here the compound is metal). From the first iteration, an error in mixer appear: mixer.def failed !! what does that mean and what can I do Can someone help me please and thanks in advance 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
[Wien] optical properties
Hello Im working on spinell compound . It has a half metallic behavior When I have calculated its maginary functional dielectric for spin up ( here, the compound under study is a semiconductor ), this imaginary compound is not equal to 0 for gap energy ( even for absorption) ! this can be correct !! can you help me nd tell me where is the problem .?? 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
[Wien] error in lapw2
i'm working on ternary compound with spinel symmetry. When I do runsp_lapw, the SCF failsafter 8 iterations wiith the following error: *L2main-QTL-B.GT.15 Ghostbands check scf files * * *I read something about this error such as : The scf cycle fails after a few iterations which gives some suggestions for this error : http://www.wien2k.at/reg_user/faq/scf.html I chose the suggestion number 4 : reduce the mixing parameter from 0.2 to 0.1 then restart the cycle with runsp_lapw but the error still ! can some 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
[Wien] error in lapw2
hello I'm working on compound with spinell symetry When I do ' runsp_lapw' there is this following error : error in Lapw2 'l2main' -QTL-B.GT.15.? Ghosbands, check scf files But the strange that I did before the same calculation with the same compound and it worked well Can some one 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
[Wien] (no subject)
Hello i'm working on supercell 2*2*1 , when i have executed the lstart file , i have this error : 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 *invalid atomic configuration* 1.844u 0.140s 0:15.23 13.0% 0+0k 0+5760io 0pf+0w Can someone help me please ?? and Thanks in advance ! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/48f6dc4a/attachment.htm
[Wien] lstart error
Hello i'm working on supercell 2*2*1 , when i have executed the lstart file , i have this error : 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 *invalid atomic configuration* 1.844u 0.140s 0:15.23 13.0% 0+0k 0+5760io 0pf+0w Can someone help me please ! and Thanks in advance ! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/b76e9a9b/attachment.htm
[Wien] error nn
Hello ! I used the supercell 2*21. and have two questions: 1) the dopant atom take a 0. 0 value ,by default, for R0!!! but when I changed its value to .0001 or 0.5 , the execution of nn has failed.What can i do 2) Besides, when i executed the nn file i have a error . They tell me this's probably i have an extra space or so in the line with RMT for the dopant atom (is the atom number 5),But it' s not my case .Can some one help me ?? ERROR !!! RMT( 3)=2.0 AND RMT( 5)=NaN SUMS TO NaN GT NNN-DIST= 4.74760 ATOM 4 In ATOM 6 S RMT( 4)=2.0 AND RMT( 6)=1.8 SUMS TO 3.8 LT. NN-DIST= 4.74760 ERROR !!! RMT( 5)=NaN AND RMT( 3)=2.0 SUMS TO NaN GT NNN-DIST= 4.74760 Best Regards -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/3faef6f8/attachment.htm
[Wien] error in lapw2
Hello Thank you for your response But iso want to khnow what means TEMP?? , i searched in wien's guide but i don't found its signification To solve my problem , i try to replace TETRA by TEMP in in2c.file (mentioned below) .This's right??? and this is what you want to say ?? can you help me please and thanks in advance TOT (TOT,FOR,QTL,EFG,FERMI) -15.0 102.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0 TEMP0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 4 0 4 4 6 0 6 4 -3 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 1 0 2 0 3 0 3 3 4 0 4 3 5 0 5 3 6 0 6 3 6 6 12.00 GMAX NOFILEFILE/NOFILE write recprlist -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120518/f4cdd629/attachment.htm
[Wien] lapw2 error
I work on supercell.when i optimize the cell's volume , the following error appears: Error in LAPW2 'FERMI' - EFERMI OUT OF ENERGY RANGE 'FERMI' - STOP IN EFI 'FERMI' - ENERGY OF LOWER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 51.69435 'FERMI' - ENERGY OF UPPER BOUND : 0.46445 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 51.69438 'FERMI' - ADD 51.03704 'FERMI' - SOS 0..........000 'FERMI' - NOS ** what means ?? can you help me please thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120511/38168424/attachment.htm
[Wien] DOS
Hello! I'm trying to determine the electronic structure of binary compound but when I plot its DOS, the antisymmetric gap which is an intrinsic property of each binary compound, have not appeared in valence band. .However, when i plot the Band structure this antisymmetric gap appear but xspagetti give this note: error reading QTLs (inconsistent qtl-file): band: 20 k-point: 38 execution continued without fat-bands ... I have tryed to correct the in1 file but the problem still ( the antissymetric gap have not appeared) Can you help me and thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120426/344b4708/attachment.htm
[Wien] (no subject)
Hello! i'm trying to use supercell in order to determine electronic structure for ternary alloy. When i have generated 2*2*1 supercell , i have noted that the new lattices parameters (a,b,c) are very large camparatively with the starting lattices parameters for exp: a=3.59 A? , with supercell, a will be 7.5A? Also i do the optimization BUT the value still large It's normal and correct what i have found , if not what's the problem??? can you help me please and thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120418/8aa721a1/attachment.htm
[Wien] lsart
Hello! I am trying to do Initia-calcul. By x_lstar, I see the following: 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: R0 for atom -1 Z= 49.00 too big* LSTART ENDS 0.672u 0.052s 0:00.72 100.0%0+0k 0+2520io 0pf+0w Can I continue to use R0 given by w2web even if I get this WARNING??? but i think that i will have a error in Dstart! Can you help me please? Thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120329/21f3f5e6/attachment.htm
[Wien] dstart
Hello!! My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres, also I decrease the core seperation energy ( I fixed it at -9 Ry), but the problem still . The file case.struct is the following: InSe R LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang 7.558908 7.558908 47.847885 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.1114 Y=0.1114 Z=0.1114 MULT= 2 ISPLIT= 4 -2: X=0.8886 Y=0.8886 Z=0.8886 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8281 Y=0.8281 Z=0.8281 MULT= 2 ISPLIT= 4 -3: X=0.1719 Y=0.1719 Z=0.1719 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.6165 Y=0.6165 Z=0.6165 MULT= 2 ISPLIT= 4 -4: X=0.3835 Y=0.3835 Z=0.3835 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 Can you help me please! Thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120307/dd673b3b/attachment.htm
[Wien] lstart
Hello!! My cristal have a rhonbohedral structure.The dstart file show that there are core electrons leak out of MT-sphere . I do the all suggestions :I tryed to increase the Rmt taking into account the no overlapping of spheres, also I decrease the core seperation energy ( I fixed it at -9 Ry), but the problem still . The file case.struct is the following: InSe R LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang 7.558908 7.558908 47.847885 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 4 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.1114 Y=0.1114 Z=0.1114 MULT= 2 ISPLIT= 4 -2: X=0.8886 Y=0.8886 Z=0.8886 In NPT= 781 R0=0.1000 RMT=1.4000 Z: 49.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.8281 Y=0.8281 Z=0.8281 MULT= 2 ISPLIT= 4 -3: X=0.1719 Y=0.1719 Z=0.1719 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0.6165 Y=0.6165 Z=0.6165 MULT= 2 ISPLIT= 4 -4: X=0.3835 Y=0.3835 Z=0.3835 Se NPT= 781 R0=0.5000 RMT=1.2000 Z: 34.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. 0-1 0 0. 0 0-1 0. 1 -1 0 0 0. 0 0-1 0. 0-1 0 0. 2 0-1 0 0. -1 0 0 0. 0 0-1 0. 3 0 0-1 0. -1 0 0 0. 0-1 0 0. 4 0-1 0 0. 0 0-1 0. -1 0 0 0. 5 0 0-1 0. 0-1 0 0. -1 0 0 0. 6 0 0 1 0. 0 1 0 0. 1 0 0 0. 7 0 1 0 0. 0 0 1 0. 1 0 0 0. 8 0 0 1 0. 1 0 0 0. 0 1 0 0. 9 0 1 0 0. 1 0 0 0. 0 0 1 0. 10 1 0 0 0. 0 0 1 0. 0 1 0 0. 11 1 0 0 0. 0 1 0 0. 0 0 1 0. 12 Can you help me please! Thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120307/d422f577/attachment.htm
[Wien] Lapw1
Hello! i'm trying to determine the electronic structure of my compound, but when I run the SCF, i get the following error: Error in LAPW1 'SELECT' - no energy limits found for L= 1 'SELECT' - E-bottom -200.0 E-top -200.0 knowing that the file* in1* is the following: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.305 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 10.30 0.000 CONT 0 1 -6.87 0.001 STOP 0 2 -1.09 0.002 CONT 0 20.30 0.000 CONT 0 00.30 0.000 CONT 0 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.02 0.002 CONT 0 00.30 0.000 CONT 0 10.30 0.000 CONT 0 K-VECTORS FROM UNIT:4 -11.0 2.5 302 emin/emax/nband #red What can i do ?? Can you help me please and thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120229/6e044f83/attachment.htm
[Wien] hex2rhomb
Hello, I am trying to determine the structure band of a crystal with a rhombohedral structure. The atomic positions, which i have, are only given for the hexagonal structure. I have followed all instructions, which are mentioned in the guide, for lattice parameters and i have convert the hexagonal atomic positions by ? x hex2rhomb?. But the code doesn?t accept these new positions and again ask me to convert them in rhombohedral atomic positions. What can i do? Can you help me please and Thanks in advance. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120210/9991557e/attachment-0001.htm
