Re: [Wien] d-eg orbitals are not effected by applying Ueff

Dear Prof. Lyudmila Dobysheva Thanks for your reply. There was a old paper on this alloy, which show similar kind of results, ie. deep pseudo gap with finite states at Ef. please see the link below http://iopscience.iop.org/article/10.1088/0305-4608/12/2/009/meta In this article they discussed

[Wien] units in the dipole matrix file mommat2

Dear WIEN2k users, I'm wondering what are the units for the dipole matrix elements in mommat2 file calculated from optic program. The manual states specifically about the overall units in WIEN2k: "Rydberg atomic units are used except internally in the atomic-like programs (LSTART and LCORE) or

Re: [Wien] How to speed up a reliable optimization

Thank you once more !! Luis 2017-01-26 11:41 GMT-02:00 Laurence Marks : > N.B., the latest release has some additional controls that allow for a bit > more control of the trust region, e.g. a maximum size. These are in the > README, they are not in the

Re: [Wien] How to speed up a reliable optimization

N.B., the latest release has some additional controls that allow for a bit more control of the trust region, e.g. a maximum size. These are in the README, they are not in the user guide. They should only be used by experts for really nasty to converge problems. --- Professor Laurence Marks

Re: [Wien] How to speed up a reliable optimization

The last two (three) have useful information. They are Mode Size Step Mode is whether the trust region is active; it is off when Newton is shown. Size is the radius of the trust region compared to a full Newton step, for instance 0.5 would mean only half the full radius. Step is the magnitude

Re: [Wien] Error while using mBJ in version Wien2k 14.2

The format changed from numbers to keywords (i.e., 28 changed to XC_MBJ). In WIEN2k 11, indxc in case.in0 was changed manually by hand to 28. In WIEN2k 14.2, it is automatically changed by the init_mbj_lapw script. The updates page [1] shows that init_mbj_lapw was updated in WIEN2k 16.1.

Re: [Wien] How to speed up a reliable optimization

A clarification on some terms/types. For certain -eece and probably also +U can stop at what should be called "traps". This is when :DIS and the plane waves (:PLA) are self-consistent, but :MV is not. You can also have a trap where :DIS is small but :PLA is not, and if you start from a converged

Re: [Wien] Error while using mBJ in version Wien2k 14.2

In Wien2k_14.2 version The following procedure sets automatically mBJ calculation: save your pbe/lda scf calculation and then follow below steps: 1. init_mbj_lapw 2. run_lapw -p -i 1 -NI 3. save_lapw -d "name_of_yr_DIR" 4. init_mbj_lapw 5. select option:0/1/2/3 as you want. edit case.inm and

Re: [Wien] How to speed up a reliable optimization

Dear Prof. Marks, Just for completeness, in the InP case I am using mBJ and I have checked that during the last 20 regular SCF cycles the steps are changing from :MIX : MSE1 REGULARIZATION: 6.30E-06 GREED: 0.317 Newton 1.00 0.22 to :MIX : MSE1 REGULARIZATION: 4.93E-06 GREED:

Re: [Wien] How to speed up a reliable optimization

Dear Prof. Marks, Thank you very much for your answers ! I am pretty sure that your "intuition" will save a lot of computation time ! Just one last question: I have another system , a supercell formed by 15 InP zinc blend cells along [111] (hexagonal representation of the cubic lattice) and

Re: [Wien] d-eg orbitals are not effected by applying Ueff

25.01.2017 20:43, venkatesh chandragiri wrote: I want to explain the negative temperature co-efficient of Co50Ga50 alloy using DFT. For this, I have run the SCF calculation using experimental XRD parameters with simple spin polarized case. I am not familiar with this problem so very quick and

[Wien] Error while using mBJ in version Wien2k 14.2

Dear Wien2k user In Wien2k version 11, while applying mBJ method, during SCF.in0, we usually replace TOT 5 or 28 by 11. But here in the case of 14.2 version we are unable to locate 5 or 28. Kindly help, it would be a great help. -- Dr. G. Murtaza Assistant Professor Centre for Advanced Studies