[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 specific atom not layer. 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] 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 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] 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 joint (mode=4) 3- addjoint-updn 4- x kram (putting plasma frequencies from step 1) but in step 4, we should insert just one plasma frequency while for half metals the value of plasma frequency for spin up and dn are differnt. Now what is the appropriated value for this input. thank you 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] 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 will be appropriated for this input. Thank you in advance for your attention to this matter ___ 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] 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 possible to use the old calculation and old .CLM for new potential. thank you 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] 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 possible for mBL+SO to just change the lattice and again run_lapw without re-initializing. 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] 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 simultaneously. Now i am wondering how can i do this? Thank you in advance for any help you can provide ___ 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
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 valence electron in case.intrans must be the total of spin up and dn or for every spin calculation it must insert the corresponding number of spin electron. ___ 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] 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 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] 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 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-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 -band -up -p
x lapwso -up -p
x irrep -up -so -p
x spaghetti -up -so -p
but in the output only case.outputirsoup was ceated and within this file this
expression "X not equal for all elements in the class" was appeared. Also when
I run spaghetti this error "ERROR: irrep inconsistency:no of egval 1" was
appeared. For more details i attached the case.outputirsoup file.
Thank you in advance
### 2015-10-27 15:59:39
Title
Plattice
Symmorphic crystal with inversion symmetry
Complex eigenfunctions
Spin-orbit eigenfunctions (->;time inversion)
Spin-polarization
Transformations:
From k-list in lapw1 to Cartesian coord. system (BR1)
1. 0. 0.
0. 1. 0.
0. 0. 1.
From k-list in lapw1 to prim. reciprocal space (DB1)
1. 0. 0.
0. 1. 0.
0. 0. 1.
SYMMETRY OPERATIONS Pi={Ri|taui+tm}
Ri taui inv(Ri) Ri(Cartesian coord) Eulers angles spin transf.
1 0 0 0.000 1 0 0 1.000 0.000 0.000 0.000
0 1 0 0.000 0 1 0 0.000 1.000 0.000 0.000 ( 1.000 0.000)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 1.000 0.000)
1 (E)
unity op.
rotation through ( 1.000, 0.000, 0.000)
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 0.000
0-1 0 0.000 0-1 0 0.000-1.000 0.000 3.142 ( 0.000 1.000)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 0.000-1.000)
2 (C2)
180-degree rotation
rotation through ( 0.000, 0.000, 1.000)
0-1 0 0.000 0 1 0 0.000-1.000 0.000 0.000
1 0 0 0.000 -1 0 0 1.000 0.000 0.000 4.712 ( 0.707-0.707)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 0.707 0.707)
3 (C4)
90-degree rotation
clockwise rotation through ( 0.000, 0.000, 1.000)
0 1 0 0.000 0-1 0 0.000 1.000 0.000 0.000
-1 0 0 0.000 1 0 0 -1.000 0.000 0.000 1.571 ( 0.707 0.707)( 0.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 ( 0.000 0.000)( 0.707-0.707)
4 (C4)
90-degree rotation
counterclockwise rotation through ( 0.000, 0.000, 1.000)
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 0.000
0-1 0 0.000 0-1 0 0.000-1.000 0.000 0.000 ( 1.000 0.000)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 1.000 0.000)
5 (I)
inverse op.
rotation through ( 1.000, 0.000, 0.000)
1 0 0 0.000 1 0 0 1.000 0.000 0.000 0.000
0 1 0 0.000 0 1 0 0.000 1.000 0.000 3.142 ( 0.000 1.000)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 0.000-1.000)
6 (IC2)
180-degree rotation times inversion
rotation through ( 0.000, 0.000, 1.000)
0 1 0 0.000 0-1 0 0.000 1.000 0.000 0.000
-1 0 0 0.000 1 0 0 -1.000 0.000 0.000 4.712 ( 0.707-0.707)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 0.707 0.707)
7 (IC4)
90-degree rotation times inversion
clockwise rotation through ( 0.000, 0.000, 1.000)
0-1 0 0.000 0 1 0 0.000-1.000 0.000 0.000
1 0 0 0.000 -1 0 0 1.000 0.000 0.000 1.571 ( 0.707 0.707)( 0.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000 0.000)( 0.707-0.707)
8 (IC4)
90-degree rotation times inversion
counterclockwise rotation through ( 0.000, 0.000, 1.000)
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 3.142
0 1 0 0.000 0 1 0 0.000 1.000 0.000 0.000 ( 0.000 0.000)( 1.000 0.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 (-1.000 0.000)( 0.000 0.000)
9 (C2)
180-degree rotation
rotation through ( 0.000, 1.000, 0.000)
1 0 0 0.000 1 0 0 1.000 0.000 0.000 3.142
0-1 0 0.000 0-1 0 0.000-1.000 0.000 3.142 ( 0.000 0.000)( 0.000-1.000)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.000-1.000)( 0.000 0.000)
10 (C2)
180-degree rotation
rotation through ( 1.000, 0.000, 0.000)
0 1 0 0.000 0 1 0 0.000 1.000 0.000 3.142
1 0 0 0.000 1 0 0 1.000 0.000 0.000 1.571 ( 0.000 0.000)( 0.707 0.707)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 (-0.707 0.707)( 0.000 0.000)
11 (C2)
180-degree rotation
rotation through ( 0.707, 0.707, 0.000)
0-1 0 0.000 0-1 0 0.000-1.000 0.000 3.142
-1 0 0 0.000 -1 0 0 -1.000 0.000 0.000 4.712 ( 0.000 0.000)(-0.707 0.707)
0 0-1 0.000 0 0-1 0.000 0.000-1.000 0.000 ( 0.707 0.707)( 0.000 0.000)
12 (C2)
180-degree rotation
rotation through ( 0.707,-0.707, 0.000)
1 0 0 0.000 1 0 0 1.000 0.000 0.000 3.142
0-1 0 0.000 0-1 0 0.000-1.000 0.000 0.000 ( 0.000 0.000)( 1.000 0.000)
0 0 1 0.000 0 0 1 0.000 0.000 1.000 0.000 (-1.000 0.000)(
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 shape of bands between normal band and ones obtained in irreducible? In other words why you mentioned it is requires to plot the bands in irreducible representations. I will be very grateful if i find my answer. 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] 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. ___ 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] 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 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
