Re: [Wien] GaP wurtzite

2016-05-25 Thread Luis Ogando
Dear Prof. Tran, Thank you for your comments !! Yes, mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry. The experimental gap is around 2.1 eV and I got this value with mBJ + LDA but with the CBM at M. When using mBJ + PBE, I get a direct gap of ~ 1.8 eV. Well, I agree that it

Re: [Wien] A small query

2016-05-25 Thread tran
Optical properties are related to the band structure, so this is ok with mBJ. What I meant is that mBJ should not be used for properties calculated using the total energy. On Wednesday 2016-05-25 13:05, Dr. K. C. Bhamu wrote: Date: Wed, 25 May 2016 13:05:49 From: Dr. K. C. Bhamu

Re: [Wien] A small query

2016-05-25 Thread Dr. K. C. Bhamu
Thank you Dr Tran Thank you for making the situation clear. As you said " this is not important since only the band structure should be considered after a mBJ calculation". Does it mean that we should report optical and other properties using original potentials, i.e. lda/gga/pbe etc and not from

Re: [Wien] Solved ?? Issue in W2Web StructGen

2016-05-25 Thread Fecher, Gerhard
Hallo Peter, or whoelse takes care on W2Web Here the place were the format might be changed: It appears in line 329 of struct.pl in folder /SRC_w2web/libs print STRUCT sprintf "%-2s%-8s%-5s%5i%-5s%10.8f%-5s%10.4f%-5s%5.1f\n", $s_name[$i],$s_nameadd[$i]," NPT=",$s_npt[$i],"

Re: [Wien] A small query

2016-05-25 Thread tran
The forces are calculated using the potential, therefore the forces with mBJ are different, and since LDA and mBJ are very different potentials, then the values can be very different. Anyway, this is not important since only the band structure should be considered after a mBJ calculation. It's

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

2016-05-25 Thread tran
As said previously by Mr. Marx, just ignore the warnings, since the influence the band structure should be tiny. On Wednesday 2016-05-25 07:50, Yedu Kondalu wrote: Date: Wed, 25 May 2016 07:50:33 From: Yedu Kondalu Reply-To: A Mailing list for WIEN2k users

[Wien] GaP wurtzite

2016-05-25 Thread Luis Ogando
Dear Wien2k community, I have calculated the band structure of GaP in the wurtzite phase with PBE and LDA. After the cell optimization with the correspondent XC potential, I got a direct gap structure with underestimated gap value. The direct gap result is the expected one (

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

2016-05-25 Thread tran
yes On Wednesday 2016-05-25 13:20, Yedu Kondalu wrote: Date: Wed, 25 May 2016 13:20:03 From: Yedu Kondalu Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Warnings in TB-mBJ calculation but

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

2016-05-25 Thread Yedu Kondalu
Dear sir, Thank you for your suggestions. Shall we proceed by ignoring this warning for TB-mBJ calculation followed by BS, DOS and optical properties ? Regards N. Yedukondalu ACRHEM, UOH, India On Wed, May 25, 2016 at 11:20 AM, Yedu Kondalu wrote: > Dear Prof. P. Blaha

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

2016-05-25 Thread Yedu Kondalu
Thanks a lot sir ... On Wed, May 25, 2016 at 4:50 PM, Yedu Kondalu wrote: > Dear sir, > > Thank you for your suggestions. Shall we proceed by ignoring this > warning for TB-mBJ calculation followed by BS, DOS and optical properties ? > > Regards > N. Yedukondalu > ACRHEM,

Re: [Wien] GaP wurtzite

2016-05-25 Thread tran
Hi, If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you could try mBJ at the PBEsol geometry. But anyway, what do you mean by "good" or "not good"? What is the disagreement between mBJ and experiment? F. Tran On Wednesday 2016-05-25 15:13, Luis Ogando wrote: Date: Wed, 25