[Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

2014-09-25 Thread NARSIMHA RAO
Dear Prof.Peter Blaha Thank you very much for your quick response... I fallowed the suggestion that you have given...my problem calculation of DOS with inclusion of spin orbit interaction solved but optical properties calculation with spin orbit interaction giving the fallowing error... when I

[Wien] (no subject)

2014-09-25 Thread kalsoom Khan
Dear All In SCF calculation I am getting this problem, so please help Error in LAPW2 'LAPW2' - semicore band-ranges too large, ghostbands ? ** testerror: Error in Parallel LAPW2 with regards KKhan ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] error in calculating optical properties with spin-orbit interaction using Wien2k_14.1

2014-09-25 Thread Peter Blaha
No this sequence is not correct, although it does not explain the error after optic -so The correct sequence is (as you can see with w2web (except the lapwso step, which will only be supported in the next release): 1. x kgen 2. x lapw1 3. x lapwso x lapw2 -fermi -so x optic -so

[Wien] FCORE not converged at RMT warnings

2014-09-25 Thread Pavel Ondracka
Dear Wien2k mailing list, after upgrade to Wien2k_14 I'm seeing this warning: FCORE for atom 1 not converged at RMT. Estimated inaccuracy: 0.2417 mRy/bohr This is a monoclinic HfO2 cell, atom 1 is Hf atom (struct file attached). I'm using the mBJ potential and I don't see this warning

Re: [Wien] FCORE not converged at RMT warnings

2014-09-25 Thread Peter Blaha
There is a component of the force calculated as an integral over the atomic spheres of rho_core * V_1x. When the core charge is zero at RMT, this integral is considered as converged. I've added a test integating this to RMT or RMT-(1 radial mesh point) and if the difference is larger than a

[Wien] (no subject)

2014-09-25 Thread sikandar azam
Dear All I am facing this problem in calculation,, so please help Error in LAPW2 'LAPW2' - semicore band-ranges too large, ghostbands ? ** testerror: Error in Parallel LAPW2 with regards Sikander___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] a question about the conversion from hexgonal structure to rhombohedral one

2014-09-25 Thread Bing Zhou
Dear all, I have to transform the boracite structure in hexgonal symmetry to its equivalent structure in rhombohedral symmetry (space group 161, R3c), otherwise init_lapw will give extremely small RMT for B and O atoms. However, after running x hex2rhomb for the conversion, it seems to only

Re: [Wien] a question about the conversion from hexgonal structure to rhombohedral one

2014-09-25 Thread Tomas Kana
Dear Bing, if you specify rhombohedral unit cell in wien2k, you in fact should specify its hexagonal envelope see e.g. https://www.google.cz/search?q=hexagonal+rhombohedralbiw=1280bih= 907tbm=ischimgil=HMiSEmYJfF6VjM%253A%253B3s1oUcASQm014M%253Bhttps%25253A%

[Wien] NMR switch for metals

2014-09-25 Thread Mausolf, Bernhard
Dear all, We are trying to calculate Al NMR shifts for an intermetallic phase containing many different Al-positions (wien2k-version 14.1). We want to compare the calculated NMR-shifts with our experimental data. At first we did calculations without the -metal-option of the NMR-modul

Re: [Wien] error while running optical properties with spin orbit interactions taking in to account using Wien2k_14.1

2014-09-25 Thread Gavin Abo
I'm not sure, but I'm thinking that error might be caused by trying to do a spin-orbit optic calculation with RLOs. Do you have any RLOs in case.inso, because the optic package does not work with relativistic local orbitals (RLOs) [ http://www.wien2k.at/reg_user/limitations/ ]. On 9/25/2014