Re: [Pw_forum] Gaussian/Lorentzian broadening

umber, > frequency and relative intensities (three column ascii file). It should run > on a linux machine using wine. > > Good luck! > > Claudio > > > On 23-Mar-15 18:19, Amin Torabi wrote: > > I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to &

[Pw_forum] Fwd: Gaussian/Lorentzian broadening

QE gurus! any idea? I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to dress them up using Gaussian/Lorentzian broadening. -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western Ontario

[Pw_forum] Gaussian/Lorentzian broadening

I'v used ph.x to calculate some Raman/IR spectra, and now I'd like to dress them up using Gaussian/Lorentzian broadening? Any suggestion? -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western Ontario

[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

Re: [Pw_forum] USPP + Hybrid XC in V5.1.1

he internal symmetry. > However, it does not change the fact that the present implementation > of EXX with US is still less than perfect... > YS > Giuseppe > > Quoting Amin Torabi <mtor...@uwo.ca>: > > > Giuseppe, > > > > Anatase is body-centred tetragonal,

Re: [Pw_forum] USPP + Hybrid XC in V5.1.1

22, 2015 at 3:58 PM, Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > Dear Amin Torabi > There are twelve atoms in the TiO2 anatase unit cell, which is > tetragonal (ibrav=6). You should have something like this in your input: > > > ibrav=6, celldm(1)=7.

Re: [Pw_forum] USPP + Hybrid XC in V5.1.1

Sorry, I meant TiO2 (anatase) I tried to test it on TiO2 (WZ) > > -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western Ontario ** ___ Pw_forum mailin

[Pw_forum] USPP + Hybrid XC in V5.1.1

-434.6093-412.5616-361.5954-254.9388-177.9391 -64.8112 -61.2709 -28.5068 -28.2682 -27.6667 -25.6141 -25.5221 -25.2514 -25.0338 -1.4354 2.3925 4.7201 -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Weste

[Pw_forum] Fwd: copper norm-conserving pseudopotential

Lorenzo, Any idea where I can get one? On Thu, Apr 24, 2014 at 8:03 AM, Lorenzo Paulatto < lorenzo.paulatto at impmc.upmc.fr> wrote: > > On 04/23/2014 07:43 PM, Amin Torabi wrote: > > Dear all, > > Does anyone know Why there isn't any norm-conserving pseu

[Pw_forum] Fwd: copper norm-conserving pseudopotential

Dear all, Does anyone know Why there isn't any norm-conserving pseudopotential for copper in the nc_ps_collection.job file of the pslibrary package? Thanks for letting me know! -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western

[Pw_forum] copper norm-conserving pseudopotential

Hi there, Why isn't there any norm-conserving pseudopotential for copper in the nc_ps_collection.job file of the pslibrary package? Can anyone spare me one? Thanks! -- ** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western Ontario

[Pw_forum] bandgap calculation of insulators with direct gap

forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- *** Amin Torabi Ph.D. student Chemistry Dept. The University of Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 -- n

[Pw_forum] bandgap calculation of insulators with direct gap

To calculate the bandgap of a semiconductor with a direct gap at gamma, would it be enough to do the band structure calculation only at gamma point? Thanks in advance! -- *** Amin Torabi Ph.D. student Chemistry Dept. The University of Western Ontario London

[Pw_forum] (no subject)

To calculate the bandgap of a semiconductor with a direct gap at gamma, would it be enough to do the band structure calculation only at gamma point? Thanks in advance! -- *** Amin Torabi Ph.D. student Chemistry Dept. The University of Western Ontario London

[Pw_forum] nqx in HSE

Thanks, but do you have any suggestion for my input file? On Fri, Nov 23, 2012 at 4:22 PM, Amin Torabi wrote: > Dear all, > > Using the following input file, I am trying to reproduce the bandgap of > ZnS (wurtzite). The structure is optimized (vc-relax at 1 atm) employing > PB

[Pw_forum] nqx in HSE

0.66825 0.33175 0.874633750 K_POINTS automatic 6 6 4 0 0 0 -- *** Amin Torabi Ph.D. Student Chemistry Dept. Western University London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 -- next part

[Pw_forum] ecutvcut in Hybrid functionals

uot; Coulomb potential, the > FULL Coulomb potential. So, one has to be very careful when dealing with > hybrids that do not contain the full coulomb potential. > -- *** Amin Torabi Ph.D. Student Chemistry Dept. Western University London

[Pw_forum] SCF calculation don' converge for surface slab

ame. i have changed the vacum region from 10 to 15 A, i > have used the dipole correction also but the convergence problem was not > resolved > so if any one have a solution le me know > best regards > > ___ > Pw_forum mailing list

[Pw_forum] zns/zno surface

aturated O/S atoms on the surface - they will be > protonated anyway or carry some other groups on them. However it may be > fine to do calculations even without such saturation (especially for the > bottom layer). > > > > ----- Original Message - > From: "Amin Torab

[Pw_forum] zns/zno surface

7.663447154 24.106008682 Zn 3.792425509 8.758222843 24.888607887 S 3.792426214 8.758222435 27.216778113 K_POINTS automatic 3 3 1 0 0 0 -- *** Amin Torabi Ph.D. Student Chemistry Dept. Western University London, On Canada, N6A 5B7

[Pw_forum] input structure for ibrav=9

, Paolo Giannozzi wrote: > > On Nov 28, 2011, at 6:12 , Amin Torabi wrote: > > > I have some problem in introducing a base-centered orthorhombic > > structure (ibrav=9) to QE. > > > > I have entered the cell parameters in A, B, C, cosAB, cosBC, cosAC > > you need o

[Pw_forum] input structure for ibrav=9

the table 2 of the supplemental material of: Phys. Rev. B 84, 104118 (2011) -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 -- next part

[Pw_forum] paw pp for Boron?

Has anyone generated a paw pseudopotential for Boron? and willing to share the UPF file? Many thanks -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871

[Pw_forum] paw pp for Boron?

Has anyone generated a paw pseudopotential for Boron? and willing to share the UPF file? Many thanks -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871

[Pw_forum] structure oscillating with vc-md

, especially if I increase pressure? Thanks in advance! On Thu, Oct 27, 2011 at 11:52 PM, Stefano de Gironcoli wrote: > ** > Dear Amin Torabi > you are performing a variable-cell MD simulation therefore the enthalpy > is not minimized by the Newton equations for atoms+cell ar

[Pw_forum] structure oscillating with vc-md

K_POINTS automatic 8 8 8 0 0 0 -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 -- next part -- An HTML attachment was scrubbed... URL

[Pw_forum] convergence w.r.t ecutwfc

96 0.794 0.505 H0.604 0.481 0.388 K_POINTS automatic 8 8 8 0 0 0 -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 **** -- Amin Torabi Ph.D. Student

[Pw_forum] convergence w.r.t ecutwfc

96 0.794 0.505 H0.604 0.481 0.388 K_POINTS automatic 8 8 8 0 0 0 -- Amin Torabi Ph.D. Student Chemistry Department The University *of* Western Ontario London, On Canada, N6A 5B7 Phone: 519-661-2111 Ext: 87871 -- next part -

[Pw_forum] Pressure-induced phase transition

>> > >> Regards > >> > >>> Note that at first you can ignore the thermal effect and compute the > >>> free energy from a regular phonon calculations. > >>> I'm also very interested in such calculations but don't have > experiences > >

[Pw_forum] Pressure-induced phase transition

interested in finding phase transitions? Thanks On Mon, Jul 18, 2011 at 4:04 AM, Hongsheng Zhao wrote: > On 07/18/2011 09:40 AM, Amin Torabi wrote: > > Dear experts! > > > > Forgive me for my naive question... but I am interested in > > pressure-induced phase transit

[Pw_forum] Pressure-induced phase transition

calculation at each pressure 2. comparing the optimized cell_parameters at each pressure to see when the structure changes I am wondering how I can use the enthalpy or unit cell volume at each pressure to make sure that a phase transition has occurred Thanks in advance -- Amin Torabi Ph.D. Student

[Pw_forum] Pressure-induced phase transition

calculation at each pressure 2. comparing the optimized cell_parameters at each pressure to see when the structure changes I am wondering how I can use the enthalpy or unit cell volume at each pressure to make sure that a phase transition has occurred Thanks in advance -- Amin Torabi Ph.D. Student

[Pw_forum] ecut vs energy

Dear experts! Could you please have a look at my input file, attached to this email. My main problem is that I expect the total energy to converge at lower ecutwfc energy. ( or I am expecting too much?) ecutenergy 25 -38.36026321 30 -38.44145201 35 -38.49537648 40

[Pw_forum] enthalpy in damped dynamic

Dear all, When I use bfgs algorithm for ion_dynamics in vc-relax calculation, the enthalpy is calculated and can be found in the output file. However, it seems that no enthalpy information is provided when damped dynamics are used. Why is it so? Thanks in advance, Amin -- next part

[Pw_forum] energy/force/stress obtained from scf versus vc-relax

Dear all, I did a vc-relax calculation. Then, I used the cell_parameters and atomic_positions obtained at the end of vc-relax to do an scf calculation. I didn't change any other settings, like k-point or ecutoff. However, the total energy, the total force and the total stress obtained from the

[Pw_forum] box size in example03

Hi all, ../examples/example03/README says that "The molecule is put in a cubic box of side 12 bohr" My questions are: 1. how did you chose it to be 12? I tried different numbers and noticed that the total energy depends on this value. 2. Is it not a calculation on an isolated molecule?

[Pw_forum] 12 Beryllium atoms in the unit cell

Dear all, I have some problems in understanding the input file on page 27 of the following tutorial: http://www.ichec.ie/education_training/qe_workshop/material/02/tutorial_io.pdf My questions are: 1. According to Ashcroft & Mermin (p.77), Beryllium is a Hexagonal Closed Packed crystal with

[Pw_forum] Atomic-positions VS nat, ntyp

Hi all, As far as I can understand, the Atomic-Position input card, which is mandatory, specifies the type and coordinates of each atom in the unit cell. Then, my question is why we need to specify the number of atoms, number of type of atoms and even celldm in the system input card? Thanks in

[Pw_forum] help with /examples/example03

Hi forum users! I am a novice in using this package and would appreciate if someone could help me understand the instruction in /examples/example03 1 I understand that the task of this example is to find the minimum geometry. but how does it decide to to put the molecule in a box of side 12