### [Wien] Band labeling

Dear users I am trying to label the band structures (i.e. gamma 6, gamma 7 etc). In fact, for investigation of the topological properties of compounds, it is required to specify the band index. Now how can i label the band structures? Any suggestions will be appreciate in advanced.

### Re: [Wien] Band labeling

Thank you very much for your helpful responds. What i realized is that for obtaining more details such as band labeling i need to run irrep. As you said for topological characterization, it is necessary to obtain band structures in irreducible representation. Is there any difference in

### [Wien] error-irrep

Dear users I am trying to represent band structures in irreducible representation. The space group of compound is 221 and spin-orbit interaction is included (RLO is not included). I run the following sequence of programs for obtaining band structures: x lapw1 -band -up -p x lapw1

### [Wien] Im_eps

ِDear users I am trying to obtain imaginary and real part of Dielectric function. As i know these information can be find in case.joint and case.epsilon but the Im_eps_xx which is in both file have a different value. What is the reason of this discrepancy? Regards

### [Wien] lattice change mBJ+SO

Dear users I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the effect of lattice change on its magnetic properties. As i know for GGA calculation, i can just change the lattice and again run_lapw. But for mBJ we need some initialization. By this explanation, is it

### Re: [Wien] gather_energy

Thank you dears Elias and Gavin. ___ 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] #case.intranse

Dear users I am trying to obtain transport properties of a magnetic material by BoltZtrap. In case.intrans need to specify the valence electron. Now in spin polarize calculation,what did it mean the valence electron? As i know for every spin i must run boltztrap separately. the

### [Wien] BoltzTraP

Dear users I am trying to obtain transport properties of a magnetic material by BoltZtrap. In case.intrans need to specify the valence electron. Now in spin polarize calculation, the valence electron must split to up and dn or the total valence electron must insert. thanks.

### [Wien] spin-polarize BoltzTraP

Dear users I am trying to obtain transport properties of a half metal by Boltztrap. As it has been reported in the following article J. Phys. D: Appl. Phys. 42 (2009) 084003 (11pp) for this calculation, they used a modified Boltztrap code to handle both spin up and dn

### [Wien] gather_energy

Dear users I am trying to construct the case.energy as an input file for BlotZtraP. My normal calculations were performed in parallel. Now I want to use gather_energy.pl to generate case.energy. Now, how can i run this program. What is the command for doing this? thanks

### [Wien] optic-tetra value

Dear users. I am trying to obtain optical properties of a half-metal compound. As i know for metallic systems we should put tetra/with value=101. But in half-metal systems one spin channel has metallic behavior and other has insulator or semiconductor behavior. Accordingly, which value

### [Wien] intra-band contribution

Dear users I am interested in obtaining dielectric curve as a function of energy by considering intra-band contribution for a half metal compound. I follow these steps: 1- x joint (mode=6) --- obtaining plasma frequencies for both spin up and down which is written in .ouputjoint (up/dn) 2- x

### [Wien] changing EXC-POT

dear users I am trying to obtain electronic properties of a compound by using two exchange potential (pbe and engel-vosko). I first run a calculation by use GGA now is it possible to i just save the calculation, change the potential in case.in0 and re-run the calculation. i mean is it

### Re: [Wien] intra-band contribution

Dear Gavin Thanks a lot for your reply. I check that previous post. But as i understand when we set the "number of choices" equal to 2 we can add two plasma frequencies in .inkram but this compound is a cubic and "number of choices" should be 1. In half metals each spin have a different band

### [Wien] thin film initialization

Dear users I am trying to calculate the electronic and magnetic properties of a cubic Heusler alloy thin film. I use a k-mesh of 20*20*20 for bulk state calculation. For constructing of its thin film the "number of cells in x,y and z direction" were selected as 1*1*2 respectively and 20 bohr

### [Wien] optic (transitions)

Dear users I obtained dielectric function curve (both real and imaginary). There are some peaks in imaginary part of dielectric function which correspond to transition on its band structure. How can i specify which transition in bands correspond to those peaks? Thanks in advance.

### [Wien] DOS of slab

Dear users. I am trying to calculate the electronic and magnetic properties of a thin film. I created a slab of 5 monolayer and run the scf. I desire to obtain the DOS of the just top monolayer but there is no option in DOS program for this task. In DOS program i can plot DOS just for