[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

[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:

[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:

[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:

[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

[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

[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:

[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] 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

[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

[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] 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

[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.

[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

[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* ,

[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 :

[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

[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,

[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

[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

[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

[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

[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

[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)

[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

[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

[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

[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

[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

[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

[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),

[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),

[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=

[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