[QE-users] Magnetic Susceptibility from NMR.out

2020-09-21 Thread hamed asadi
Dear all, How can I directly calculate Magnetic Susceptibility from data placed in NMR output file? and how can I plot NMR? Hamed Asadi, KN Toosi university of technology, +989126193984 has...@mail.kntu.ac.ir ___ Quantum ESPRESSO is supported by MaX

Re: [QE-users] Error in routine pw_readfile

2020-09-21 Thread hamed asadi
Dear Paolo, Thank you for your constructive advice, it worked well. On Mon, Sep 14, 2020 at 12:56 PM Paolo Giannozzi wrote: > Note that pw.x automatically add a slash at the end of outdir, so if you > specify > > outdir = '/home/hamed/Desktop/quartz/out' >> > > the data is written to

[QE-users] calculation of intra-atomic Hund's coupling parameters

2020-09-21 Thread Poonam Kaushik
Dear Experts, Is there any way to calculate the intra-atomic Hund's coupling parameters for any material. Thanks and regards, Poonam Sharma - Poonam Sharma Research Scholar Department of Physics

Re: [QE-users] f-orbital order in projwfc.x

2020-09-21 Thread Paolo Giannozzi
On Mon, Sep 21, 2020 at 2:40 PM Soumyadeep wrote: In projwfc.x input description order of p,d orbitals are given > (https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html) Also those for f (and for any l>3) are given: > > Order of m-components for each l in the output: > > 1,

[QE-users] Hybrid vc-relax

2020-09-21 Thread Mona Asadinamin
Hi, I want to do hybrid calculations (HSE06) by changing the cell size manually. I have done PBE calculations first and then changed the cell size (in the case of a cubic structure, only one parameter) by 0.001 bohr increments around the optimized value found by PBE. Considering that vc-relax

Re: [QE-users] Query regarding vdW-DF2 functional

2020-09-21 Thread Dhvaneel Visaria
Hello Prof. Paolo Giannozzi,Thank you for the response. Yes, indeed the convergence is very smooth with Grimme-D2.But in case of vdW-DF2 functional with ONCV pseudopotential using the parameter *input_dft='vdW-df2',* ph.x does not converge at all. I am worried if I am using vdW-df2 incorrectly.

[QE-users] f-orbital order in projwfc.x

2020-09-21 Thread Soumyadeep
Dear All, In projwfc.x input description order of p,d orbitals are given (https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html). But what is the orbital order in case of f-orbitals? I need this information for orbital projected band structure calculation. with many thanks and

[QE-users] different band gap calculated from scf and nscf after applying environ

2020-09-21 Thread Leo Yang
Dear QE users, I get almost exactly same band gap calculated from scf and nscf in normal calculation (2.27 eV), but after applying solvent issue (based on environ), the band gap from scf turns to be 2.95 eV while the one from nscf drops to 1.32 eV. It so confuses me that why there is a

Re: [QE-users] Query regarding vdW-DF2 functional

2020-09-21 Thread Lorenzo Paulatto
Just reduce the amount of vacuum: if you have too much of it, one electron may decide to wandr of and cause all sort of troubles. Between 6 and 8 Å should be enough. Also, as Paola said, grimme-d2 cannot be the cause as it is a purely ion-ion term. On 9/21/20 1:12 PM, Dhvaneel Visaria

Re: [QE-users] Query regarding vdW-DF2 functional

2020-09-21 Thread Paolo Giannozzi
On Mon, Sep 21, 2020 at 1:13 PM Dhvaneel Visaria < dhvaneel.visa...@iitb.ac.in> wrote: this convergence issue did not arise for no vdW functional & Grimme-D2 cases > Grimme-D2 has *NO* effect whatsoever on the convergence of the self-consistent procedure. Paolo > What could be the problem?

Re: [QE-users] Query regarding vdW-DF2 functional

2020-09-21 Thread Dhvaneel Visaria
Hello Lorenzo Paulatto, Thank you for your prompt reply. I am still NOT able to achieve convergence for ph.x using vdW-DF2 even after using finer k-point grids of 16x16x1 and 32x32x1, while this convergence issue did not arise for no vdW functional & Grimme-D2 cases with 12x12x1 k-point grid.

Re: [QE-users] hp.x calculations not converging

2020-09-21 Thread Timrov Iurii
Dear Poonam Sharma, You can try the following: - In the PW input, remove "nbnd=120" - this is not needed - In the PW input, I suggest to specify "conv_thr" in the range from 1.d-10 to 1.d-15 - In the HP input, reduce the q-mesh from 8x8x8 to 2x2x2 (U must be converged w.r.t. the q-mesh, so

Re: [QE-users] Query regarding vdW-DF2 functional

2020-09-21 Thread Lorenzo Paulatto
 K_POINTS automatic   12 12 1 0 0 0 k-point grid which have a dimension multiple of 3 are a frequent cause of troubles for graphene. Also, this is probably too coarse. hth -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX

[QE-users] Query regarding vdW-DF2 functional

2020-09-21 Thread Dhvaneel Visaria
Hello users, I have been trying to simulate graphene phonon dispersion using DFT-DF2 vdW functional and ONCV pseudopotential. I am using input_dft=‘vdw-df2’. I am getting nice convergence with scf calculations using pw.x but I am unable to achieve convergence despite all adjustments to the

Re: [QE-users] Which pressure should I report on my work???

2020-09-21 Thread Stefano Baroni
> On 20 Sep 2020, at 18:25, Robert Molt > wrote: > > If I may ask a question to clarify a point within this thread…I have always > had some confusion on exactly why the the # of basis vectors is not conserved > step-to-step. This is an implicit aspect to the question being asked, if I >