Re: [Pw_forum] vc-relax cell parameters are not changing

Hi Paolo, But how does one set CELL_PARAMETERS (angstrom)? Because I observe that the output I obtain from vc-relax is automatically set to CELL_PARAMETERS (alat= 8.1140). Does that has to do with the unit of celldm? I must be missing something on theses units' usage. I appreciate your usual

Re: [Pw_forum] vc-relax cell parameters are not changing

And, by the way, it is a bad habit to set the lattice parameter to the conversion factor between a.u. and A. One should use instead CELL_PARAMETERS (angstrom) to specify lattice vectors in A Paolo On Fri, Jun 23, 2017 at 4:55 AM, Stefano de Gironcoli wrote: > The lattice parameter does not chang

Re: [Pw_forum] vc-relax cell parameters are not changing

The lattice parameter does not change, it is not updated along vc-relax, the lattice vectors do. Using bfgs you don't need to define dt stefano (sent from my phone) > On 23 Jun 2017, at 01:55, Brendan Smith wrote: > > Hello all, > > I am doing a the following vc-relax calculation and the uni

Re: [Pw_forum] why la2f is not listed in input_pw.html?

Dear Paolo,    Thank you so much for reply.    So the saying in PHonon user's guide 6.1 is obselete, right? Is PHonon user's guide maintained by other group of people so that it is not updated?best regards ___ Pw_for

[Pw_forum] vc-relax cell parameters are not changing

Hello all, I am doing a the following vc-relax calculation and the unit cell paramters are not changing. I have looked at other posts which descirbes similar problems, but it does not remedy my problem. Below is my input. Best, Brendan &CONTROL calculation = 'vc-relax', dt = 20.67055, nste

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Beautiful! Thanks so much Prof. Paolo. I now have my special q-points for ibrav = -12. I appreciate your time. Isaiah On Thu, Jun 22, 2017 at 6:20 PM, Paolo Giannozzi wrote: > "make pw" > > On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses wrote: > > I have succeeded in modifying the PW/tools/kpo

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

"make pw" On Thu, Jun 22, 2017 at 6:36 PM, Isaiah Moses wrote: > I have succeeded in modifying the PW/tools/kpoints.f90 file but the quantum > espresso still makes use of the previous version of the file. > > Can you please assist in letting me know how I can update the program so the > modified

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

I have succeeded in modifying the PW/tools/kpoints.f90 file but the quantum espresso still makes use of the previous version of the file. Can you please assist in letting me know how I can update the program so the modified version is ran? I shall be greatly delighted to receive such help. Thank

Re: [Pw_forum] why la2f is not listed in input_pw.html?

It's not listed because I think that it shouldn't exist (anybody who thinks it should is invited to write the documentation) and would like to see it disappear. In a well-organized code, one would perform a non-scf calculation with a dense k-point grid as usual; then the phonon code should take car

Re: [Pw_forum] dielectric constant dependence on frequency

Dear Colleagues. I want to calculate the dielectric constant dependence on the frequency using a Phonon code. However, in the examples there is only an example for calculating the dynamic polarizability of methane molecules as a function of frequency. Can I make a calculation for the dielectric

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Thanks once again Paolo, But unfortunately, it didn't work for the negative ibrav, I appreciate your assistance. Isaiah On 6/22/17, Isaiah Moses wrote: > Great! > Thanks a lot Paolo. > I really appreciate your kind gesture. > Isaiah > > On 6/22/17, Paolo Giannozzi wrote: >> On Thu, Jun 22, 2017

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Great! Thanks a lot Paolo. I really appreciate your kind gesture. Isaiah On 6/22/17, Paolo Giannozzi wrote: > On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses wrote: > >> I don't have experience in fortran coding. > > it's time to get some. > > Anyway: the attached version should work for any allo

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

On Thu, Jun 22, 2017 at 11:52 AM, Isaiah Moses wrote: > I don't have experience in fortran coding. it's time to get some. Anyway: the attached version should work for any allowed value of ibrav (no warranty) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udi

[Pw_forum] Time dependent execution time using 32 core on single node

Dear QE developers, I have a problem running pw.x. The following architecture is our new machines in Perugia and we are testing QE on it. This is the first time I’m using this 32 cores Xeon processors. I tested 6.0 and 6.1 version obtaining the same problem. Machine: 2 x Intel(R) Xeon(R) CPU E5-

[Pw_forum] why la2f is not listed in input_pw.html?

Dear developers,    According to PHonon Users' guide 6.1, section 4.3. When calculating electron-phonon interaction coefficients, we need to "specify option la2f=.true. to pw.x in order to save a file with the eigenvalues on the dense k-point grid".    But la2f option is not listed in

Re: [Pw_forum] how to choose ecutwfc

Please provide your name and affiliation in next messages. The topic has been dealt with many times in the forum, see e.g. http://qe-forge.org/pipermail/pw_forum/2009-November/089545.html and many slides/tutorials available on the

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Thanks Paolo, I'll try that. But could there be any other way of handling such cases? I don't have experience in fortran coding. I appreciate your kind response. Isaiah On 6/22/17, Paolo Giannozzi wrote: > Modify code PW/tools/kpoints.f90 to work with negative values of > ibrav. Likely, the cha

Re: [Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Modify code PW/tools/kpoints.f90 to work with negative values of ibrav. Likely, the changes are very simple. Paolo On Wed, Jun 21, 2017 at 4:29 PM, Isaiah Moses wrote: > Dear users, > Please I'm doing a PHonon calculation for a monoclinic structure with ibrav > = -12. > I've tried using kpoints

Re: [Pw_forum] scf error with HSE

Dear Paolo, OK. Thanks so much. Best wishes, Hongsheng Liu 2017-06-21 22:07 GMT+02:00 Paolo Giannozzi : > It is a bug in the code > > On Mon, Jun 19, 2017 at 10:01 AM, Hongsheng Liu > wrote: > > Dear Paolo, > > Thank you so much for your answer. But I don't understand the out of > bound > >

[Pw_forum] q-point for Negative Bravais Lattice (-12) for lambda.x execution

Dear users, Please I'm doing a PHonon calculation for a monoclinic structure with ibrav = -12. I've tried using kpoints.x to generate q-points for lambda.x input file but there is no negative value among the bravais lattice numbers. Can some one please advice me on what I can do to obtain q-point