Re: [Pw_forum] QE with EPW 3.0

Dear Dr.Samuel, Thanks for your kind reply.I will try this Regards A.Ananadaraman On Tue, Apr 26, 2016 at 4:55 PM, Samuel Poncé wrote: > Dear A.Anandaraman, > > EPW is only parallelized over k-points. You therefore need to run it with > -npool. In your case it would be

Re: [Pw_forum] I got an error in Atomic for Bismuth full relativistic psudopotential generation

Dear Meysam, I have recently generated a Bi pseudo potential using the input below. See if this works for you. title='Bi', zed=83., rel=2, config='[Xe] 4f14.0 5d10.0 6s2.0 6p3.0 ', iswitch=3, dft='PBE' nld=3 eminld=-2.0 emaxld=2.0 deld=0.01

[Pw_forum] Zero scattering rates for bulk Ge for some k points using EPW

Dear QE Users, I am not sure if this possible bug is QE related or EPW related so let me try reporting it here. I have installed espresso-5.4.0 and EPW-5.4.0 in my $HOME on a Linux cluster using intel-14.0.2 and openmpi-1.6.5. To calculate the electron-phonon scattering rates for a 2-atom

[Pw_forum] finite displacement phonon calculation

Dear QE users and developpers, I would like to compute phonon properties using the finite displacement method, as proposed in the example of quantum espresso version 5.1 (PHonon/FD/example). For frequencies at q=0, the answer is reasonably close to the results of DFPT, but for q-vectors different

[Pw_forum] too many g-vectors

Dear all QE users and developers, I want to do a cell optimization (vc-relax) but I keep getting the following error: task # 0 from ggen : error # 150 g-vectors missing ! I also have tried changing the ecutwfc as well yet, It gives me the same error. When I look at

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

OK, I used 5.3.0... I will definitely use this feature in future... Thanks for the clarifications Andrea & Paolo! Thomas On 04/26/2016 02:39 PM, Paolo Giannozzi wrote: In the latest version (the one just released), positions that require three parameters can be specified either as "Si 8c x y

Re: [Pw_forum] bands_FS.x Unknown----ferimi surface problem

You can easily verify what is wrong by looking at what happens at line 97 of bands_FS.f90. Note that since v.5.3: * Old Fermi Surface plotting tools kvecs_FS.f, bands_FS.f90, in PW/tools/, replaced by new code PP/src/fermisurface.f90 P. On Tue, Apr 26, 2016 at 10:22 AM, oyxf328

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

In the latest version (the one just released), positions that require three parameters can be specified either as "Si 8c x y z" or as "Si x y z". Moreover, a bug was fixed. Paolo On Tue, Apr 26, 2016 at 2:32 PM, Andrea Dal Corso wrote: > On Tue, 2016-04-26 at 13:05 +0200,

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

On Tue, 2016-04-26 at 13:05 +0200, Thomas Brumme wrote: > Dear Paolo, > > thanks to this conversation I learned that one can use Wyckoff position > in QE - when was it implemented? > Anyway, I directly wanted to try it with a system I'm studying just to > realize that it is not working... > >

Re: [Pw_forum] error in the Fermi Surface plot

Dear ouyang, First of all, I am not expert regarding the same query, other can throw more light on it. I think the following link of Pw_forum may be helpful regarding the same query. http://qe-forge.org/pipermail/pw_forum/2013-February/100965.html  Thanking you, N. Y. Pandya From:

Re: [Pw_forum] QE with EPW 3.0

Dear A.Anandaraman, EPW is only parallelized over k-points. You therefore need to run it with -npool. In your case it would be something like: mpirun -np 4 XXX/epw.x -npool 4 < input_file. Please note that the version 4 of EPW is now available in the QE 5.4.0 package. Best, Samuel On 25

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

Dear Paolo, thanks to this conversation I learned that one can use Wyckoff position in QE - when was it implemented? Anyway, I directly wanted to try it with a system I'm studying just to realize that it is not working... Space group 62 (Pnma) has only the Wyckoff position 4a, 4b, 4c

[Pw_forum] Possible problem with pw.x version 5.4.0 ? S matrix not positive

Hi, I am getting an error "S matrix not positive definite" when I am trying to do a nscf calculation for band structure of unit cell MoS2 after a successful scf run. The same input file (both for scf and nscf ) ran successfully with pw.x version 5.3.0 Attached is the input file for nscf

Re: [Pw_forum] I got an error in Atomic for Bismuth full relativistic psudopotential generation

Hi. Maybe you can compare your input with the one for Bi in the PSLibrary by Andrea Dal Corso. You can find it here: http://www.qe-forge.org/gf/project/pslibrary/ Federico IORI Marie Curie Fellow Laboratoire de Physique des Solides Bâtiment 510 - Rue André Rivière 91400 Orsay

Re: [Pw_forum] some noices in band structure problem

it is not noise, just wrong eigenvalue sorting, so that because the plotting program connects consecutive points, if one point belongs to a band and the next one to another one, you’ll see lines connecting different bands that appear as noise. See here:

[Pw_forum] some noices in band structure problem

Dear users and developers: I want to reproduce the band structure of paper:Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals First I relax the structure, then I got the lattice parameter pretty similar to the paper. Then I try to plot the band structure

[Pw_forum] I got an error in Atomic for Bismuth full relativistic psudopotential generation

Dear All Hi! I am trying to make a full relativistic psudopotential for Bismuth by Atomic code. As far as i know there is no full relativistic psudopotential in the quantum esspresso website for Bismuth. All electron calculations was successful but I got an error from atomic : *Error in routine

[Pw_forum] bands_FS.x Unknown----ferimi surface problem

Dear all During the fermi surface plot of the PP/example02, in the last step of bands_FS.x , I found a problem as follows, could you give some hints ? There are no errors in the previous three steps. First, I do a scf calculation using the pw.x ni.scf_SP.out, the

[Pw_forum] error in the Fermi Surface plot

Dear all During the fermi surface plot of the PP/example02, in the last step of bands_FS.x , I found a problem as follows, could you give some hints ? There are no errors in the previous three steps. First, I do a scf calculation using the pw.x ni.scf_SP.out, the

[Pw_forum] Fermi surface

Dear all During the fermi surface plot of the PP/example02, in the last step of bands_FS.x , I found a problem as follows, could you give some hints ? There are no errors in the previous three steps. First, I do a scf calculation using the pw.x ni.scf_SP.out,

[Pw_forum] calculate fermi surface

Dear all During the fermi surface plot of the PP/example02, in the last step of bands_FS.x , I found a problem as follows, could you give some hints ? There are no errors in the previous three steps. First, I do a scf calculation using the pw.x ni.scf_SP.out, the

Re: [Pw_forum] error becsum PAW calculation

On Tue, Apr 26, 2016 at 9:21 AM, Ongari Daniele wrote: > I hope I've been useful > not until you provide an example that can be run and reproduces the problem you have :-) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle

[Pw_forum] Plot fermi surface

Dear all During the fermi surface plot of the PP/example02, in the last step of bands_FS.x , I found a problem as follows, could you give some hints ? There are no errors in the previous three steps. First, I do a scf calculation using the pw.x ni.scf_SP.out, the

[Pw_forum] plot fermi surface

Dear all During the fermi surface plot of the PP/example02, in the last step of bands_FS.x , I found a problem as follows, could you give some hints ? There are no errors in the previous three steps. First, I do a scf calculation using the pw.x ni.scf_SP.out, the

Re: [Pw_forum] error becsum PAW calculation

Dear Federico and Paolo, I would like to be more precise about the solution of the problem Error in Routine read_rho_general (1): Reading PAW becsum I discovered that the error occurs if you don't copy the file "${prefix}.paw" (with default prefix being 'pwscf') in the folder you're running

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

Dear Paolo, Thanks for your suggestion. It works for me. I ran it in two steps and it was running fine. Thanks Sourav Mondal PhD Student JNCASR , Bangalore Pin- 560064 India On Tue, Apr 26, 2016 at 1:16 AM, Paolo Giannozzi

Re: [Pw_forum] relax or vc-relax

Dear Vishal, In "vc-relax" (vc stands for variable cell) calculation the cell is also relaxed to a target pressure. Best regards, Subhodip On Sun, Apr 24, 2016 at 2:28 AM, Vishal Gupta wrote: > Hi all, > I am running vc-relax calculation for a system but it doesn't

Re: [Pw_forum] Error running pwcond example

Dear Dr. Giannozzi and Dr. Axel, Thank you very much for the help. I will try to do what you said and see if it works. Regards, Ravish ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum