Re: [Wien] volume and atomic position relaxation

I also calculated the full relaxation for another structure . For the space group #167, the energy difference is huge. But for the space group #194, the difference is smaller than #167's one. Two structure have same the number of atoms; 28 atoms in the structure file. I don't understand this

Re: [Wien] volume and atomic position relaxation

but maybe not for one with many atoms. The larger is the >number of atoms with relaxed atomic position, the larger is the change >in the total energy. >FT >On Thursday 2018-08-09 09:25, Aaron Jung wrote: >Date: Thu, 9 Aug 2018 09:25:17 >From: Aaron Jung >Reply-To: A Mailing li

[Wien] optics program for DFT+eece calculation

Dear users and developers, Hi~ I am trying to calculate the optical properties with the converged SCF data from DFT+eece. My system is metallic. The conventional calculation process is x lapw2 -fermi -up x lapw2 -fermi -dn edit case.inop x optic -up; x optic -dn edit case.injoint (option :6) x

Re: [Wien] optics program for DFT+eece calculation

uld be able to use optics with -eece >However, the way you do spin-polarizd optics is wrong. >Before using kram, you need to add the spins. (addjoint-updn), see optics section of UG. >>On 07/15/2018 07:56 AM, Aaron Jung wrote: >>Dear users and developers, >>Hi~

[Wien] write_inwf syntaxerror

Dear developer and users, Hello, I am performing the DFT calculation using wien2k v17.1. For Wannierized calculation, I have a problem. When run write_inwf_lapw, there is an error message like below, write_inwf_lapw File "/home/Programs/wien2k/wien2k_v17.1/intel-18/write_inwf_lapw", line

[Wien] mBJ calculation for semimetallic system

Dear users and developers, Hello, I performed the mBJ calculation in a semimetallic system, but it has a tiny gap already. As considering SOC, the system becomes a semiconducting state. I have two questions. First, to investigate the Z2 indices on bulk system, I conduct the eigen parity for