Re: [Pw_forum] TiO2 nanotube builder?

On Tue, Mar 17, 2015 at 5:44 PM, Amin Torabi wrote: > Let's say I know the xyz coordinates of the atoms in bulk anatase TiO2, and > I want to roll a sheet of it into a nanotube. How do I find the xyz > coordinates of the nanotube? > > Can someone guide me through this? this is a

[Pw_forum] TiO2 nanotube builder?

Let's say I know the xyz coordinates of the atoms in bulk anatase TiO2, and I want to roll a sheet of it into a nanotube. How do I find the xyz coordinates of the nanotube? Can someone guide me through this? Thanks! -- ** Amin Torabi Ph.D. Candidate Department

[Pw_forum] noncolin & projwfc.x (version 5.1.1 & 5.1.2)

Dear all Can anybody check whether projwfc.x works correctly in the new versions of Quantum Espresso (5.1.1 & 5.1.2) when "noncolin=.true." is used in the input files of scf and band calculations ?(For example in fatband (PP:example05) and k-resolved (PP:example02) calculations.) Thanks Kind

Re: [Pw_forum] error when running Bands.x

It is running now. Thank you very much Mr.Vasu V . On Tue, Mar 17, 2015 at 7:21 PM, Saikat Chakraborty < saikatjuetc...@gmail.com> wrote: > I have used prefix='silicon' when doing pw.x > > prefix = 'silicon' > outdir='/home/.../cnt/tmp/' > filband = 'siliconbands.dat' > / > > This also

Re: [Pw_forum] error when running Bands.x

I have used prefix='silicon' when doing pw.x prefix = 'silicon' outdir='/home/.../cnt/tmp/' filband = 'siliconbands.dat' / This also giving me the same error-> Error in routine pw_readfile (1): error opening xml data file What is going wrong? Thanks and regards, Saikat On

Re: [Pw_forum] error when running Bands.x

prefix should be exactly same as that of used in scf and nscf calculations. also you can try You can try this prefix = 'silicon' outdir='/home/.../cnt/tmp/' filband = 'siliconbands.dat' / with regards vasu v On Tue, Mar 17, 2015 at 4:27 PM, Saikat Chakraborty <

Re: [Pw_forum] error when running Bands.x

Thank you. I removed it. That error is gone. But another error is coming ---> Error in routine pw_readfile (1): error opening xml data file what to do for this? On Tue, Mar 17, 2015 at 4:09 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > the variable calculation is for

Re: [Pw_forum] error when running Bands.x

the variable calculation is for a pw.x calculation, not for bands.x, so the latter complains about an unexpected variable. Remove it from the namelist and it should work. Giovanni > On 17 Mar 2015, at 10:33, Saikat Chakraborty wrote: > > Hello, > > I am trying to

[Pw_forum] error when running Bands.x

Hello, I am trying to plot bandstructure of Silicon in espresso-5.1.1 The scf run and the band run worked fine with pw.x But when I am trying to run bands.x with the input file bands.in it is always showing the following error message-> Program BANDS v.5.1.1 starts on 17Mar2015 at

[Pw_forum] Calculation of celldom1and celldom3 of TaB2

Sir, I calculated celldom1 and celldom3 of TaB2 this does not converge please sir I need your assistance sir Thanks Adeniji Rasaki Funaab Abeokuta Sent from Yahoo Mail on Android ___ Pw_forum mailing list Pw_forum@pwscf.org