[Pw_forum] The total forces of TiO2(101) surface do not converge

Dear Colleagues.I am studing the TiO2(101) surface. But during the structure relaxation the total energy do not converge.I attach the input file. -- Best regards,Andrey Chibisov. Ph.D.Numerical method of mathematical physics Laboratory,Computational Center, Russian Academy of Sciences.Khabarovsk, R

Re: [Pw_forum] Installation question

No: qe-6.1.tar.gz and qe-6.1-examples.tar.gz contain the latest version of all you need Paolo On Thu, Sep 7, 2017 at 9:51 AM, Mahmood Naderan wrote: > Hello, > Should I download espresso-4.2.1-examples.tar.gz along with > qe-6.1-examples.tar.gz and qe-6.1.tar.gz? > > Regards, > Mahmood > > __

Re: [Pw_forum] Iron surfaces with molecules adsorbed give wrong KS orbital levels

Dear Jibiao Li First of all don't forget to sign the posts with name and scientific affiliation, please. >Fe 55.85000 Fe.pbe-sp-van_ak.UPF You may not be aware of old nomenclature conventions (;-)), but this used to indicate a Vanderbilt's ultrasoft pseutopotential (van) generated b

Re: [Pw_forum] Require help in Band structure calcultaion

In my experience, if full-relativistic PPs are used, you can not get collinear polarized DOS. If you only wanna get spin polarized DOS, just use scaler-relativistic PPs. Tan On Thu, Sep 7, 2017 at 4:55 PM, sayan chaudhuri wrote: > Dear Sir, > > Thank you a lot for the suggestion. I will try it.

Re: [Pw_forum] Require help in Band structure calcultaion

Dear Sir, Thank you a lot for the suggestion. I will try it. Can we calculate a spin polarized DOS using spin orbit coupling? (Since here we are performing a noncollinear calculation when taking SOC in consideration) On Thu, Sep 7, 2017 at 1:30 PM, Tan Hengxin wrote: > Hi Sayan Chaudhuri, > > S

[Pw_forum] Iron surfaces with molecules adsorbed give wrong KS orbital levels

Dear QE experts, I am using iron as the surfaces to study the adsorption of several molecules on Fe(100), but the calculations give totally wrong eigenvalues at each kpoints, specifically I find core-level-like orbitals ranging from -90 eV to -40 eV are occupied (red color). I am very confused

Re: [Pw_forum] open online course on Computational Materials Physics using QE

osafile.omos...@fupre.edu.ng I am interested from Nigeria OSAFILE, Omosede E. (PhD) Doctor of Theoretical/Mathematical Physics, Dept. of Physics Federal University of Petroleum Resources Effurun, Delta State, Nigeria. +2347033249124 eromopo...@yahoo.com On Fri, Sep 1, 2017 at 10:32 AM, Nicola M

Re: [Pw_forum] Supercell size in phonon calculations

Hi Stefano and others, Thank you for your helpful response! We are fairly new to both QE and phonon calculations, and have been trying to simulate the Raman spectrum of an extended 2D sheet using the primitive cell and also a 3x3 supercell. A phonon calculation at q=0 of the primitive cell p

Re: [Pw_forum] Require help in Band structure calcultaion

Hi Sayan Chaudhuri, Since the band gap should be so small, and you have Sn where the SOC should be important in your system. I think you should try to consider SOC for this system.For this,you will have to use the ONCV_PBE version that is designed with full relativity. Tan THU On Wed, Sep 6, 201

[Pw_forum] Installation question

Hello,Should I download espresso-4.2.1-examples.tar.gz along with qe-6.1-examples.tar.gz  and qe-6.1.tar.gz? Regards, Mahmood___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Problems Computing Cholesky for VC-Relax of MnO2

On 06/09/17 21:01, Lance Kavalsky wrote: > I am no longer getting the error after increasing the energy cutoff of > the wavefunctions to 250.0 Ry, decreasing the smearing to 0.01, and > resetting the diagonalization back to davidson. You mean of the charge density cutoff? > I have experimented