Re: [Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

Dear Prof. Giannozzi, Thank you very much for the clarification. Best regards, Han On Tue, Apr 26, 2016 at 3:38 AM, Paolo Giannozzi wrote: > I agree. It wasn't clearly explained in the documentation (or maybe it > wasn't explained at all) but "nat" for Wyckoff position

[Pw_forum] Regarding degaussq in lambda.f90

Dear all, Shall anyone suggest me the degaussq (in Thz) parameter in lambda.f90. Specifically, how can we choose from our elph.out file??. I just simply change with different values and found surprising Tc values. See the Below values for two sets For degauss 3618.82763 (summed over all degauss

Re: [Pw_forum] Pw_forum Digest, Vol 104, Issue 21

Dear everyone, I am trying to visualize charge density in 3D using XCrysden but there are some issues. With iflag = 3, output_format = 3, I got .xsf file which xcrysden seems to understand and executes the unit cell. As I was trying to visualize charge density through data grid manipulations, it

Re: [Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

On 25-04-2016 17:09, Filippo SPIGA wrote: > Dear everybody, > > I am pleased to announce you that version 5.4.0 of Quantum ESPRESSO (SVN > revision r12350) is now available for download. > > You can find all related packages published on the QE-FORGE website at this > link: >

Re: [Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

Hello Ye, On Apr 25, 2016, at 9:29 PM, Ye Luo wrote: > Thanks for making the new release available so quickly. > I just noticed that the following line was listed in the change log but I > don't have access to the svn. > * New configure wasn't working properly for some

Re: [Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

Hi Filippo, Thanks for making the new release available so quickly. I just noticed that the following line was listed in the change log but I don't have access to the svn. * New configure wasn't working properly for some Macintosh due to a missing line (commit 11976) and on BG (commit

[Pw_forum] Version 5.4.0 of Quantum ESPRESSO is available for download

Dear everybody, I am pleased to announce you that version 5.4.0 of Quantum ESPRESSO (SVN revision r12350) is now available for download. You can find all related packages published on the QE-FORGE website at this link: http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=211 Or

Re: [Pw_forum] Bug in Raman calcs with no-symmetries

Thank you. It will be fixed in the next release (coming really soon) Paolo On Mon, Apr 25, 2016 at 12:20 PM, Marc Blanchard < marc.blanch...@impmc.upmc.fr> wrote: > Dear Paolo Giannozzi, > > Your comment is correct. > > Recapitulating, one should change the subroutines symmatrix3 and >

Re: [Pw_forum] Getting error in pp.x run

Not sure why it doesn't apear in the printout, but if you look for the message "read above" where it occurs (file PP/src/chdens.f90), you will find the following lines: WRITE(stdout,'(/"BEWARE: plot requiring G-space interpolation",& &" not implemented for

Re: [Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

I agree. It wasn't clearly explained in the documentation (or maybe it wasn't explained at all) but "nat" for Wyckoff position input is the number of independent sites, not the total number of atoms Paolo On Mon, Apr 25, 2016 at 8:23 PM, Youssef Aharbil wrote: > Dear han. >

[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

Dear han. Because "nat" means simply the number of lines to be input not the number of atoms generated via all of wyckoff sites. Youssef Aharbil. ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] space_group, crystal_sg, and Wyckoff position still implemented in QE?

Dear PWscf users and developers, I am currently using Quantum Espresso 5.3.0 to compute a hexagonal system (R-3c, space group 167). I am wondering if space_group and crystal_sg are still implemented in QE? I keep getting an error message like below: Error in routine read_cards (4): wrong

Re: [Pw_forum] Getting error in pp.x run

Dear Sourav, please read the PP-QE manual...!! Why?? e1(1)= 16, e1(2)= 0, e1(3)= 0, e2(1)= 0, e2(2)= 16, e2(3)= 0, x0(1)= 0, x0(2)= 0, x0(3)= 1.50, x, e1 and e2 must be un "ALAT" units ..!! *ELSEIF **iflag = 2* : *the following variables are REQUIRED:* e1(i), e2(i), i=1,3

Re: [Pw_forum] Getting error in pp.x run

Dear all, I am sorry to say that I have attached wrong input in my previous mail. Please check the files now. I have kept the same prefix name in all cases. 1. input for scf calculation 2.input for pp.x run 3. output of pp.x Thanks Sourav Mondal

Re: [Pw_forum] Getting error in pp.x run

dear Sourav, the prefix='Au_Ge' of the PP input file, must be equal of the SCF input file (prefix = 'Au_Ge-stm'). Please read the QE manual. Best Arles V. GIl Rebaza IFLP - Argentina. 2016-04-25 6:59 GMT-03:00 Sourav Mondal : > Dear Sirs, > > I want to generate STM

[Pw_forum] QE with EPW 3.0

Dear Sir, I installed espresso 4.0.3 with EPW3.0, When is am running EPW with 4 cores. I am encountering the following error. Can any one suggest me the changes I want to do to run it in parallel? %% from

Re: [Pw_forum] Bug in Raman calcs with no-symmetries

Dear Paolo Giannozzi, Your comment is correct. Recapitulating, one should change the subroutines symmatrix3 and symtensor3 (both written in the file PW/src/symme.f90) 1) The first instruction in both routines is IF (nsym == 1) RETURN This should be changed (in both routines) with

[Pw_forum] Getting error in pp.x run

Dear Sirs, I want to generate STM images using Quantum espresso but I am facing difficulties in running pp.x. I have run a scf calculation to generate output files before running pp.x. scf calculation was terminated normally.But when I have tried to run the pp.x, I got the following type of

Re: [Pw_forum] more patches

On Sun, Apr 24, 2016 at 9:42 PM, Ari P Seitsonen wrote: > > How many compilers do _not_ have an internal pre-processor these days > among the compilers supported (or, more exactly: "supported at some time in the past") by configure: only PGI and Pathscale. PGI actually