Re: [Wien] mBj with PBESOL

yes, I do care for it always. I suspect only for a combination of PBEsol+mBJ and not it is clear. thank you very much. Bhamu On Tue, May 16, 2017 at 3:16 AM, delamora wrote: > As far as I know, you cannot change anything when you are using mBJ, so > you need to optimize

Re: [Wien] mBj with PBESOL

As far as I know, you cannot change anything when you are using mBJ, so you need to optimize before  null___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] mBj with PBESOL

If some combination of methods consists of LDA/mBJ or PBE/mBJ, then PBEsol/mBJ is also ok obviously! On Monday 2017-05-15 23:22, Dr. K. C. Bhamu wrote: Date: Mon, 15 May 2017 23:22:56 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users

Re: [Wien] mBj with PBESOL

Exactly what I wanted to ask that whether we can use mBJ with PBEsol or not. Thank you very much. regards Bhamu Dr. K. C. Bhamu (UGC-Dr. D. S. Kothari Postdoc Fellow) Department of Physics Goa University, Goa-403 206 India Mob. No.

Re: [Wien] Error with NMR calculation

Dear Prof P. Blaha Thank you for your answer I did the calculation again but I had the same error but when I used wien2k_14, the calculation ended without any error 2017-05-15 12:08 GMT+02:00 Peter Blaha : > You case.in* files are corrupted. Probably case.in2(c). >

Re: [Wien] mBj with PBESOL

Yes. The most logical procedure is first to use PBEsol for geometry/elastic properties, and then use mBJ for electronic/optical/thermoelectric at the optimized PBEsol geometry. On Monday 2017-05-15 23:07, Dr. K. C. Bhamu wrote: Date: Mon, 15 May 2017 23:07:26 From: Dr. K. C. Bhamu

Re: [Wien] mBj with PBESOL

For elastic properties, I want to use PBEsol. As to do so I need to optimize the structure and then SCF. So to proceed for electronic, optical, thermoelectric properties I want to use the SCF calculation just finished with PBEsol which will save my lot of computational time. Do you understand my

Re: [Wien] mBj with PBESOL

So, you want PBEsol for energy and mBJ+LDA for potential? Right? On Monday 2017-05-15 22:30, Dr. K. C. Bhamu wrote: Date: Mon, 15 May 2017 22:30:37 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users To: A Mailing list for

Re: [Wien] mBj with PBESOL

Hello Tran, I want to compute a series of calculations. I know for optical or thermoelectrical properties mBJ with LDA or PBE is good choice but for a better discription of inter-atomic bonding PBEsol is better where we want to calculate elastic constants: PRL 100 (2008) 136406. So to avoide

[Wien] SRC_w2w

Dear users: I think that the source file of wien2wannier is not complete because there are not the lib lib and libr files in the SRC_w2w directory that are essential to compile it. Do you have any comments? ___ Wien mailing list

Re: [Wien] mBj with PBESOL

Hi, What do you want to do? Combine PBEsol correlation potential with mBJ or calculate the energy with PBEsol instead of LDA (the default)? FT On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote: Date: Mon, 15 May 2017 21:16:44 From: Dr. K. C. Bhamu Reply-To: A Mailing

[Wien] mBj with PBESOL

Dear Wien2k user As far as I know the preferred method to run mBJ is LDA or PBE. May I use PBESol to run mBJ? Regards Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] Is it a SPAGHETTI bug?

Please send me the struct file and the 2 k-meshes (the working one and the wrong one) to my private email. On 05/15/2017 03:07 PM, Kefeng wang wrote: Dear Prof. Blaha, Thanks a lot for your reply. Yes, It is the same in ps file. I feel very confused. Best, K. Wang On Fri, May 12, 2017 at

Re: [Wien] Is it a SPAGHETTI bug?

Dear Prof. Blaha, Thanks a lot for your reply. Yes, It is the same in ps file. I feel very confused. Best, K. Wang On Fri, May 12, 2017 at 4:59 PM, Kefeng wang wrote: > Dear all, > > I am using wien 16.1 to perform the DFT calculations for RhSb3. For the > scf

Re: [Wien] Coult not reproduced results of CoSb3

1. For numeric options: Let me do a more careful calculation and will update. 2. For EX_EV93 EC_NONE VX_EV93 VC_NONE: I read one of your thread where you mentioned that: Note that the Engel-Vosko GGA is not designed

Re: [Wien] Coult not reproduced results of CoSb3

I did a fast test with Si, and I have clearly different band gaps when switching between PBE (option 13) and EV exchange parts of the GGA with different Correlation parts (15, 25, 26, or the corresponding EX, EC, VX, VC switches) It seems to me that you do not realy know what you are doing

Re: [Wien] Coult not reproduced results of CoSb3

Sir, See my pointwise answer: > Did you save case.in0 after you changed to option 15 ? > Yes, I saved after case.in0 after replacing PBE with 15. > and did you NOT run again the initialisation (for PBE) after you changed > to option 15 in case.in0 ? > I did not run init_lapw again after

Re: [Wien] Coult not reproduced results of CoSb3

On my computer all three options 15, 25, and 26 are working as expected. Did you save case.in0 after you changed to option 15 ? and did you NOT run again the initialisation (for PBE) after you changed to option 15 in case.in0 ? If you use the new switches EX_... etc, and the results differ from

Re: [Wien] Error with NMR calculation

You case.in* files are corrupted. Probably case.in2(c). On 05/15/2017 10:31 AM, karima Physique wrote: Sorry but I work on a material of which it is diamagnetic and this is already verified experimentally so I want an answer to my question 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard

Re: [Wien] Coult not reproduced results of CoSb3

Sir, I did not test the options 25 and 26 but I tested option 15 which is exactly same as PBE. So, the option 15 is not the correct option. I initialised the case with option 15. when I saw case.in0 file PBE was printed there. I replaced that PBE with "15" and calculated further properties. In

Re: [Wien] Error with NMR calculation

Sorry but I work on a material of which it is diamagnetic and this is already verified experimentally so I want an answer to my question 2017-05-15 8:57 GMT+02:00 Fecher, Gerhard : > just a question, why do you expect a metal to be a diamagnetic material ? > > > please check

Re: [Wien] Error with NMR calculation

just a question, why do you expect a metal to be a diamagnetic material ? please check your input files whether or not they are correct 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] Coult not reproduced results of CoSb3

If I read the code correctly then options 15, 25, and 26 should still be related to the functional of Engel and Vosco 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