[Pw_forum] result of phonon GRID_example 3 is not consistent with the reference

Dear developers,    I found that the result of phonon GRID_example 3 is not consistent with reference.    According to README of of GRID_example, example 3 is that all the bands are calculated first and then the band files arecopied in the outdir directories or each ph.x run. So

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

[Pw_forum] phosphorene monolayer

Dear All, I am trying to calculate the bands tructure for monolayer phosphorene and I am just a week old in using quantum espresso. >From the bulk unit cell I prepared an input file to relax the structure but I was not able to get a good lattice constant nor a good band gap. It would be very

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

Dear Paolo, Well.. indeed I have verified now that file version.f90 is included where you say. The point is that after running ./configure the file disappears; one does not expect that configure would do such thing. The remedy is to do, _befor__e r__unning ./configure_, as said in the link

Re: [Pw_forum] Run QE with space_group and "ATOMIC_POSITIONS crystal_sg"

On Thu, Oct 5, 2017 at 4:03 PM, Tsung-Lung Li wrote: It seems to me QE does the following. > > 1. Initially, QE uses space_group and the 7 inequivalent atoms in > ATOMIC_POSITIONS to produce 24 atoms in the crystal unit cell. > correct > 2. In each subsequent

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

On Thu, Oct 5, 2017 at 4:05 PM, José Carlos Conesa wrote: > I do not understand what you mean by "unlikely"; this qe-6.2 version is > available in the normal qe download page. Maybe the -rc suffix means > pre-release; I did not know it. > "rc" = "release candidate" in the

[Pw_forum] Parallelism

Dear all, We have a rather big system (a=b=c= 20 angs) of 646 atoms, 2160 states. We are running it at the Gamma point with PBE functional (no hybrid). Here are our settings: We use 6*12=72 processors. Task groups = 1 We set nr1s, nr2s and nr3s to 216, so that 72 is a divisor of 216, as suggest

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

Hi Paolo, I do not understand what you mean by "unlikely"; this qe-6.2 version is available in the normal qe download page. Maybe the -rc suffix means pre-release; I did not know it. In any case, the indication in the link that you give does not suffice: at least I could not find any file

[Pw_forum] Run QE with space_group and "ATOMIC_POSITIONS crystal_sg"

Dear QE Friends: An excerpt of my QE input is appended by the end of this message. I ran QE with "space_group = 15" and "ATOMIC_POSITIONS crystal_sg" to do 'relax' calculation. It seems to me QE does the following. 1. Initially, QE uses space_group and the 7 inequivalent atoms in   

Re: [Pw_forum] starting magnetization in nitrogen doped graphene

Thank you so much Dr. Jiabiao Li On Thu, Oct 5, 2017 at 5:30 PM, Jibiao Li wrote: > Dear B. SanthiBhushan, > > As far as your doped configuration is concerned, I guess the use of 0.5 or > 0.1 as the initial magmom. would not change the final results. To get a > magnetic

Re: [Pw_forum] starting magnetization in nitrogen doped graphene

Dear B. SanthiBhushan, As far as your doped configuration is concerned, I guess the use of 0.5 or 0.1 as the initial magmom. would not change the final results. To get a magnetic ground state, you need to try with paramagnetic and antiparamagnetic couplings in the doped structure. I guess the

Re: [Pw_forum] version.f90 not found durin installation of qe-6.2

On Thu, Oct 5, 2017 at 1:43 PM, José Carlos Conesa wrote: > I have downloaded qe 6.2 unlikely: what is available is a pre-release, for testing > Compilation starts [...] then aborts with the > message that version.f90 cannot be found. see here:

Re: [Pw_forum] starting magnetization in nitrogen doped graphene

Dear Dr. Jibiao Li, Can u please briefly explain how the value of starting_magnetization affects the calculation. What happens if the starting magnetization set to 0.5 instead of 0.1 ?. Does it show any impact on the accuracy or computational time? I thank you very much for your precious time

Re: [Pw_forum] starting magnetization in nitrogen doped graphene

Dear B. SanthiBhushan, Yes, Simply set initial magnetic moments by starting_magnetization(1) and starting_magnetizaiton(2) for carbon and nitrogen. I guess 0.1 is sufficient for any doping configurations in your case. Best Jibiao Li -- Original -- From:

[Pw_forum] version.f90 not found durin installation of qe-6.2

Hi, I have downloaded qe 6.2, run ./configure and given the make all command. Compilation starts and generates in the bin folder the iotk, iotk_print_kinds.x and iotk.x executables, but then aborts with the message that version.f90 cannot be found. Please help. Thanks, -- José C. Conesa

[Pw_forum] Permanent position as an „HPC-specialist“

Dear colleagues, there will be an opening for a permanent position as an „HPC-specialist“ at the Paderborn Center for Parallel Computing. Beside general optimization, parallelization and library development work, participation in on-going research projects in the field of electronic

[Pw_forum] starting magnetization in nitrogen doped graphene

Dear Experts, I am completely new to spin polarized calculations using QE. I am trying to simulate nitrogen doped graphene (image attached below) considering spin polarization. I have got the below two questions. I have set nspin=2. Q1) Now, should I have to set starting magnetization for

[Pw_forum] vdW interaction in case of bilayers

Dear AllI wish to study bilayers of transition metal di chalcogenides considering vdW interaction too in addition to PBE. What should i add in my input to perform this calculation.Best Wishes  - Dr. Sohail AhmadAssistant