Re: [Pw_forum] phosphorene monolayer

Thank you Dario. Sent from my iPhone > On Oct 6, 2017, at 3:27 AM, dario rocca wrote: > > Dear Gautam, > it is not a problem to start from the experimental bulk structure since the > monolayer structure is not that different. > You should visualize your input file with

Re: [Pw_forum] phosphorene monolayer

Dear Gautam, it is not a problem to start from the experimental bulk structure since the monolayer structure is not that different. You should visualize your input file with Xcrysden. You would see that you don't have the correct geometry to start with. Best, Dario On Thu, Oct 5, 2017 at 11:24

Re: [Pw_forum] phosphorene monolayer

I used the following reference: Scientific Reports, 5,8501,2015 by Jain and McGaughey. Vahid On Oct 5, 2017, at 6:24 PM, Gautam Gaddemane > wrote: Thank you so much Vahid. I have a question though..how did you get the initial CELL_PARAMETERS ?

Re: [Pw_forum] phosphorene monolayer

Thank you so much Vahid. I have a question though..how did you get the initial CELL_PARAMETERS ? I obtained the initial cell and atomic parameters from bulk. GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS On Thu, Oct 5, 2017 at 4:19 PM, Vahid

Re: [Pw_forum] phosphorene monolayer

Hi Gautam, The following relaxation input worked for me: BP 2D calculation='vc-relax' restart_mode='from_scratch', prefix='BP' pseudo_dir='./' verbosity='high' tprnfor=.true. tstress=.true. etot_conv_thr=1.0e-06 forc_conv_thr=1.0e-05 / ibrav=0, nat=

Re: [Pw_forum] phosphorene monolayer

And I tried with PBE as well not significant difference. GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS On Thu, Oct 5, 2017 at 4:09 PM, Gautam Gaddemane wrote: > thank you Dario. When I use VASP I get the exact same result as

Re: [Pw_forum] phosphorene monolayer

thank you Dario. When I use VASP I get the exact same result as mentioned in the reference you have atatched but with quantum espresso I get significantly different result especially the band gap. If you can have a look at the relax input file I have attached in the email and let met know if I

Re: [Pw_forum] phosphorene monolayer

Dear Gautam, The values you get are not completely impossible. Try with PBE, since there are for sure a couple of calculations in the literature to compare with. For example https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.085402 Best, Dario On Thu, Oct 5, 2017 at 10:31 PM, Gautam

Re: [Pw_forum] phosphorene monolayer

4.45 A and 3.26 A and a band gap of 0.67eV. GAUTAM GADDEMANE DEPARTMENT OF MATERIALS SCIENCE AND ENGINEERING UNIVERSITY OF TEXAS AT DALLAS On Thu, Oct 5, 2017 at 3:28 PM, Matthieu Fortin-Deschênes < matthieu.fortin-desche...@polymtl.ca> wrote: > What values of lattice parameters and band gap

Re: [Pw_forum] phosphorene monolayer

What values of lattice parameters and band gap did you get? With LDA you expect some differences compared to experimental values. Matthieu Gautam Gaddemane a écrit : > Dear All, > > I am trying to calculate the bands tructure for monolayer phosphorene and I > am just a