Re: [Pw_forum] PWscf compilation error

I found this on the quantum espresso website: Source:  http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node14.html If you get error messages at the loading phase that look like file XYZ.o: unknown / not recognized/ invalid / wrong file type / file format / module version, one

Re: [Pw_forum] the format of output files

Thank you very much! Best regards W.Wang wangweiphys...@163.com ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] evaluating band structure

Hi You can try Microsoft Excel or Tecplot softwares. Regards Fariba Nazari IASBS > Hello everyone > can anyone guide on to extract band structure from the file produced after > running the bands.x? Is there any software which can extract bands and > make > figure from this file? > > -- > Best

Re: [Pw_forum] Kpoints - x coordinates - reg.,

The last number is the length of the path so far. 110 is equivalent to 010. Hence the path does not advance stefano (sent from my phone) > On 12 Jun 2016, at 11:29, Muthu V wrote: > > Dear QE'ions > I used the Si example file provided in QE/PP/examples/example01/

[Pw_forum] evaluating band structure

Hello everyone can anyone guide on to extract band structure from the file produced after running the bands.x? Is there any software which can extract bands and make figure from this file? -- Best Regards Adnan Q.A.U Islamabad ___ Pw_forum mailing list

[Pw_forum] Regarding the structural relaxation

Dear users and experts, I want to have a scan on the structure of graphene sheet (1*1*1) during the relaxation process. I want to plot the structural change during the simulation with any value of ecutoff and rhocutoff. I did not find idea how to execute it at different time period. Is there any

Re: [Pw_forum] Kpoints - x coordinates - reg.,

Dear Muthu, IF you take a look at the file plotband.f90 in PP/src folder, specifically from line 214-241 you can see some hints: dxmod=sqrt ( (k(1,n)-k(1,n-1))**2 + & (k(2,n)-k(2,n-1))**2 + & (k(3,n)-k(3,n-1))**2 ) kx(n) = kx(n-1)

[Pw_forum] Kpoints - x coordinates - reg.,

Dear QE'ions I used the Si example file provided in QE/PP/examples/example01/ (ie run_example) and in si.bands.out i noticed the following high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0. high-symmetry point: 0. 0. 0. x coordinate 0.8660

Re: [Pw_forum] Question on Estimated SCF Accuracy

Dear user Please sign always your posts to the forum with name and scientific affiliation. Yes, you are wasting your time and your calculation is likely never going to converge. Impossible to say more without seeing more details of your input file. HTH Giuseppe Quoting Jon G

Re: [Pw_forum] Problem in SCF convergence with larger unit cells

Dear Reza You can try to use ultrasoft pseudopotentials you may try these ones you find in the online library Ga.pbe-dn-rrkjus_psl.0.2.UPF P.pbe-n-rrkjus_psl.0.1.UPF But you should check the convergence, and I expect something like ecutwfc=40.0 ecutrho=320.0~480.0 Best Regards Giuseppe