Re: [Pw_forum] Fwd: bands calculation in QE

Thank you Prof. Paolo Manjusha On Thu, Feb 4, 2016 at 12:04 PM, Paolo Giannozzi wrote: > On Thu, Feb 4, 2016 at 1:32 PM, Manjusha Chugh > wrote: > > I want to calculate the band structure of a semiconductor, only in the >> vicinity of the

Re: [Pw_forum] FM relaxed to AFM!

Well, this only noticed when I introduced a vacuum. Maybe the reason was I run nspin=2 with calculation='scf'. I will try it with calculation='relax'.  Thank you Stefano. On Thursday, February 4, 2016 9:50 PM, Stefano de Gironcoli wrote: Starting_magnetization

Re: [Pw_forum] Fwd: bands calculation in QE

On Thu, Feb 4, 2016 at 1:32 PM, Manjusha Chugh wrote: I want to calculate the band structure of a semiconductor, only in the > vicinity of the Fermi Level. Basically, I want to reduce the value of the > parameter 'nbnd'. I am interested to see the bands near the Fermi

Re: [Pw_forum] question on the lplot_drho variable of turbo_davidson

​Dear Giuseppe, Sorry for the delay. That might be some bugs in the plot_drho calculation, but I do not have your input file for the ground state calculation, so I cannot reproduce your error. I tried to do this calculation with another system, everything works fine. Can you follow the example

Re: [Pw_forum] possible i/o bug in turbo_lanczos.x and turbo_davidson.x 5.3.0

Silent crash on bluegene with 5.2.1 (I have no time to compile 5.3.0 now. I may try tomorrow if you think it is important). Program turboTDDFT v.5.2.1 starts on 4Feb2016 at 17:56:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of

Re: [Pw_forum] possible i/o bug in turbo_lanczos.x and turbo_davidson.x 5.3.0

Dear Iurii Thanks for your help. > First thing to do, I think, is to check that you > have enough space on the disc. Yes, there is > You may want to look in the routine TDDFPT/src/lr_solve_e.f90 at lines > 110-138 where the code writes vectors to the disc in parallel. I've checked that the

[Pw_forum] Fwd: bands calculation in QE

Dear QE users I have a couple of doubts. I want to calculate the band structure of a semiconductor, only in the vicinity of the Fermi Level. Basically, I want to reduce the value of the parameter 'nbnd'. I am interested to see the bands near the Fermi Energy, not the complete band structure. Is

Re: [Pw_forum] quantum-espresso RPMS in Fedora/EPEL

On Jan 26, 2016, at 1:42 PM, Marcin Dulak wrote: > 3. it would be convenient if the pseudos used by the test-suite are provided > as a separate tarball on downloads. test-suite is a separate tar.gz in 5.3.0. it is a recently introduced "feature", still in progress. >

Re: [Pw_forum] Pw_forum Digest, Vol 103, Issue 4

ept of PhysicsGITGITAM UniversityVisakhapatnam, India -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20160204/cc17389b/attachment-0001.html -- Message: 2 Date: Thu, 4 Feb 2016 12:12:32 +0530

Re: [Pw_forum] Germanium bulk band structure

Dear Priyank Short answer: use an hybrid functional such as HSE. Bulk Ge is a metal with every flavour of GGA. HTH Giuseppe On Thursday, February 04, 2016 12:12:32 PM Michael Schofield wrote: > Dear sir/madam, > > I am trying to calculate the bulk band structure for Germanium using GGA >

[Pw_forum] possible i/o bug in turbo_lanczos.x and turbo_davidson.x 5.3.0

Dear All I'm having problems when performing nontrivial runs of turbo_davidson.x and turbo_lanczos.x with 5.2.1 and 5.3.0 versions of QE. Let me say first that "trivial" runs (CH4 molecule with same pseudopotentials and cutoffs but a smaller 30 a.u.^3 cubic cell) work fine with all the tested

Re: [Pw_forum] ACBN0 pseudopotentil - regarding

Dear Varma you may have to ask the authors of the paper for a more consistent help. As far as I know/understand from the paper you mention, the ACBN0 is a method to compute the value of the Hubbard U (based on an ancillary calculation performed on a gaussian basis set) but does not modifies the