[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

Re: [Wien] Bulk vs supercell Plasma frequency

In principle you are doing thinks now correct. In reality, however, we use the tetrahedra-method in the integration of the BZ to calculate a joint-density-of-states. And for a metal !!! here there is a difference between k-meshes in the small or large cell. (it is related to the "back-folding"

Re: [Wien] Bulk vs supercell Plasma frequency

Dear Prof. P Blaha Thank you very much for yous fruitful suggestions. However, I did not change RKmax. For cubic Na only W_p_xx is enough but after making supercell (1 1 6) still I need only w_p_xx and forget about w_p_zz, though the system is tetragonal now. Is it right I understood? Second

[Wien] PBEsol

Dear I would like to understand the GGA-PBEsol theory. What better literature? -- []'s Dr Antonio Vanderlei dos Santos [1] Links: -- [1] http://santoangelo.uri.br ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] x w2w error in WIEN2k.14

-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 On 10/29/2015 05:46 AM, Yue-Wen Fang wrote: > My question is how to find the band index in the interested energy > windows in a faster way*?* Did you try `findbands´ (which is also called by `init_w2w´)? That would be the ``standard´´ way in

Re: [Wien] x w2w error in WIEN2k.14

The :BANxxx label in case.scf shows the bands "around EF" and these energies are given in Ry. Apparently there are 21 bands occupied up to EF (seen by the occupation in the last column and EF is about 0.587 Ry. The two bands you are looking for are probably band 20 and 21, ranging from

Re: [Wien] x w2w error in WIEN2k.14

On 10/29/2015 10:25 AM, Yue-Wen Fang wrote: > I am encountering another question in the case of 4-atom CoO. To say in > detail, if I input too many projections (eg. 7 projections) in the step > of "init_w2w", the program would crash and say that "write_inwf: too > many projections, 7 > 6". How can

[Wien] Bulk vs supercell Plasma frequency

Dear Prof. Blaha I did some calculation for Bulk Na (bcc, space gp #229_Im-3m) wiht k-mesh 30*30*30 and found the plasma frequency (in case.outputjoint) as Plasma frequencies: w_p_xx w_p_zz[eV] 5.9446 5.9446 Now I constructed a supercell 1*1*6 (definitely symmetry

Re: [Wien] x w2w error in WIEN2k.14

Hi, Peter adn Elias, Thanks for your clear answer to my questions. In my last email, the energy window should be 1 eV below the fermi level as you said. Besides, I should point out that there is an improper statement in my previous email. For the 4-atom CoO, the dominant electronic states between

Re: [Wien] x w2w error in WIEN2k.14

Hi, Elias, Thanks for your prompt reply. I modified the number of band indices to accommodate more bands in the step of ‘write_inwf’. Great thanks for you help. Bests Fang 2015-10-29 17:36 GMT+08:00 Elias Assmann : > On 10/29/2015 10:25 AM, Yue-Wen Fang wrote: > > I am

Re: [Wien] x w2w error in WIEN2k.14

Hi, All, I have reproduced a well-defined band structure for 4-atom CoO by using 10 WF. After that, I tried to export several WFs by using several commands as follows: Step 1. write_inwplot This command generate a case.inwplot: 3D ORTHO# mode