Re: [Wien] problem in 2Doptimize.job or in my method ...

2017-01-12 Thread Fecher, Gerhard
I guess one first needs to know why the nn problem occurs, then the solution of the problem is much simpler. I would NEVER compare calculations with different RMT settings ! Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you,

Re: [Wien] [by mistake I replies in another thread] problem in 2Doptimize.job or in my method ...

2017-01-12 Thread Fecher, Gerhard
It seems you still do not know what the nn error is telling you. How much is the nearest neighbour distance reduced when you reduce from the initial structure the volume by 15 % and afterwards c/a by 9% (My guess would be more than 10%) (in addition what happens if you shift the atom with the

Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

2017-01-12 Thread shaymlal dayananda
Dear Pro. Gerhard Yes I read it. Actually I wanted to know whether it needs to use " runsp lapw -orb -so " when I do volume optimization too. Because before I do volume opt. I followed1. run[sp]_lapw  : for normal scf with sp  then saved with " save_lapw 2. I added SO with "initso_lapw" and "

Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

2017-01-12 Thread Fecher, Gerhard
Did you read the manual ? Which switches do you need for LDA + U etc. calculations ? Why don't you use them ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] Phonon Density of States

2017-01-12 Thread Laurence Marks
This is not the sort of question that should be posted; you are asking for free teaching. You need to do some work yourself, e.g. type "what information from phonon density of states" into Google and start reading. --- Professor Laurence Marks "Research is to see what everybody else has seen, and

Re: [Wien] Phonon Density of States

2017-01-12 Thread Fecher, Gerhard
Did you read the Wien2k manual and did you check on the Wien2k webpage under WIEN2k-Registered Users ==> Unsupported software goodies ? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually

Re: [Wien] Phonon Density of States

2017-01-12 Thread Peter Blaha
wien2k.at/onlineworkshop P.Blaha: forces, phonons(pdf and video) On 01/12/2017 11:32 AM, Laurence Marks wrote: This is not the sort of question that should be posted; you are asking for free teaching. You need to do some work yourself, e.g. type "what information from phonon density of

[Wien] Phonon Density of States

2017-01-12 Thread yasir javed
Hi everyone. I am using WIEN2k code for my calculations for sometime now. The experts of WIEN2k kindly guide me regarding the following queries: 1- What is the information we can get from the phonon density of states? Can we get to know about the stability of a material? 2- How can I get the

Re: [Wien] How to do volume optimization with HUbbard-U+SO+SP

2017-01-12 Thread Fecher, Gerhard
You write "But my problem is , I get the same lattice parameter for all the different U values which I was not expected. I am not sure whether my procedure is wrong. In optimize.job I used " runsp_lapw -ec 0.0001 -fc 1" ( I am actually not sure whether this is the right command to include all

[Wien] How to do volume optimization with HUbbard-U+SO+SP

2017-01-12 Thread shaymlal dayananda
Dear Developers and WIEN2k users I am quite new to WIEN2k code even though have tried examples and have some basic idea how to use it. I need your help to solve my problem regarding a Hubbard U calculation. I tried to include hubbard-U correction in the volume optimization of U2Mo, an