Re: [QE-users] qe 6.5 seemingly cannot use libxc 5.0.0

Hi, This is actually an issue of libxc 5.0, they wrongly removed the fortran 03 binding instead of the fortran 90. This issue will be solved likely in the next libxc version. It has already been fixed in the gitlab repository https://gitlab.com/libxc/libxc/-/merge_requests/305 On 27/05/20 2

Re: [QE-users] qe 6.5 seemingly cannot use libxc 5.0.0

Hi josé, libxc 4.3.4 works nicely with qe-6.5. Please use the last developers version of QE available on GitLab since some minor corrections have been made for metagga. Kamel Am Mi., 27. Mai 2020 um 22:39 Uhr schrieb José C. Conesa < jccon...@icp.csic.es>: > Hi, > > I tried using libxc v. 5.0

[QE-users] Error in computing Mean Square Displacement using QHA

Dear users, I want to compute MSD of CaO using QHA module for expanded lattice constant =10.2174 a.u (9.1334 a.u being equlilibrium lattice constant). But I face some error and my MSD is not generated. Attached file has the error faced during calculation. Any kind of help to solve the error is appr

[QE-users] qe 6.5 seemingly cannot use libxc 5.0.0

Hi, I tried using libxc v. 5.0.0 with qe-6.5 and was unable to do it. Seemingly libxc 5.00 no longer contains the library libxcf03, while funct.f90 requires the associated module xc_f03_lib_m.mod. This should be solved in a new version of qe. Best regards, -- José C. Conesa Instituto de Cat

Re: [QE-users] efficient parallelization on a system without Infiniband

Dear Ye, Dear Paolo, I re-ran the benchmarks for my test case: a single MD step of a smallish supercell of a certain oxide semiconductor, with PBE and PAW (from PSlib). Previous timings were from the start of MD run until the end of the 1st SCF iteration of the 2nd MD step. Interestingly, ELPA gav

Re: [QE-users] [QE-user] QE on AIIDA labs

Thanks a lot for the help sir On Wed, 27 May 2020, 11:13 pm Ercole Loris, wrote: > Hello Yuvam, > > > I suggest you to have a look at the documentation of > the aiida-quantumespresso plugin: > > https://aiida-quantumespresso.readthedocs.io/en/latest/ > >

Re: [QE-users] [QE-user] QE on AIIDA labs

Hello Yuvam, I suggest you to have a look at the documentation of the aiida-quantumespresso plugin: https://aiida-quantumespresso.readthedocs.io/en/latest/ it will give you some examples of QE scripts run with AiiDA. Also you can have

[QE-users] Newly-engineered Materials Cloud Archive unveiled

Thank you Giovanni! Let me try to repost below with hopefully firendlier formatting - apologies to all for the double posting! nicola Dear Quantum ESPRESSO users, we would like to announce the launch of a newly engineered Materials Cloud Archive

Re: [QE-users] Dipole moment of the CO2 molecule

Dear Dr. Giovanni Cantele Thank you very much for this helpful information. After modifying the input, I found that the choice of *eopreg *also affects the result. I found the dipole value close to zero using the attached input, but I still don't know how to chose the value of the *eopreg. Would

Re: [QE-users] efficient parallelization on a system without Infiniband

(sorry for the previous empty email) On Wed, May 27, 2020 at 4:27 PM Michal Krompiec wrote: > So far, speedup on 4 nodes vs 1 node is 3.26x. Is it normal or does it > look like it can be improved? > it looks like there isn't much space for improvement. One can figure out how to improve things

Re: [QE-users] efficient parallelization on a system without Infiniband

On Wed, May 27, 2020 at 4:27 PM Michal Krompiec wrote: > Hello, > How can I minimize inter-node MPI communication in a pw.x run? My > system doesn't have Infiniband and inter-node MPI can easily become > the bottleneck. > Let's say, I'm running a calculation with 4 k-points, on 4 nodes, with > 56

[QE-users] [QE-user] QE on AIIDA labs

Hey, I was trying to run QE on AIIDA using my QE input file .in but the process doesn't carry on. What kind of input does QE on aiida takes? And while using AIIDA labs (on cloud) what is the limit of CPU cores that I can use to run the calculation? Regards Yuvam Bhateja ___

[QE-users] Newly-engineered Materials Cloud Archive unveiled

Dear Quantum ESPRESSO users, we would like to announce the launch of a newly engineered Materials Cloud Archive, now powered by the same Invenio framework as the massive Zenodo repository at CERN. The Materials Cloud Archive

Re: [QE-users] efficient parallelization on a system without Infiniband

3.26x seems possible to me. It can be caused by load imbalance in the iterative solver among the 4 k-points. Could you list the time in seconds with 1 node and 4 nodes? Those you used to calculate 3.26x. Could you also try diago_david_ndim=2 under "&ELECTRONS" and provide 1 and 4-node time in secon

[QE-users] efficient parallelization on a system without Infiniband

Hello, How can I minimize inter-node MPI communication in a pw.x run? My system doesn't have Infiniband and inter-node MPI can easily become the bottleneck. Let's say, I'm running a calculation with 4 k-points, on 4 nodes, with 56 MPI tasks per node. I would then use -npool 4 to create 4 pools for

Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.

Fully agree with this! If I can add, using the Baldereschi point (or, to make it simple, 1/4 1/4/ 1/4 in crystal coordinates), and nosym=.true. allows you to do a calculation with one k-point that is almost as accurate as using a 2x2x2 shifted monkhorst pack mesh (i.e. 2 2 2 1 1 1), at a cos

Re: [QE-users] [SUSPECT ATTACHMENT REMOVED] QE-GPU version 6.5: cegterg cannot allocate vc_d

Dear Simone, which version of the code are you using? A memory leak in forces has been fixed in v6.5a2. Let me also mention that, as you probably know, the estimate provided for RAM approximates well also the amount of global memory required on the GPU, which however is smaller than the RAM,

[QE-users] [SUSPECT ATTACHMENT REMOVED] QE-GPU version 6.5: cegterg cannot allocate vc_d

Hi everybody, I have a problem with version 6.5 of quantum espresso with gpu. I run the relax simulation ( input file attached) but after some bfgs steps it stops with the following error message: %%% %%% task # 1

Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.

Dear all Just to add a bit of personal experience that might be useful to others. Let's admit that many k-points are necessary to provide a good description of the electronic properties of a given system, this is generally true in the case of metal systems. This fact might not extend to t

Re: [QE-users] Still not a group! symmetry disabled

On 27.05.2020 14:29, Paolo Giannozzi wrote: On Wed, May 27, 2020 at 11:19 AM mkondrin > wrote: Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5 [...] Error in routine good_fft_order (2050): fft order too large I think this

Re: [QE-users] Huge memory requirements for a scf calculation of a system consisting with 300+ atoms.

Hi, This may be a stupid question, but... Estimated static dynamical RAM per process > 3.32 GB Estimated max dynamical RAM per process > 10.52 GB Estimated total dynamical RAM > 462.96 GB ... is this not expected behavior? I'm not super experienced, so I just

Re: [QE-users] Still not a group! symmetry disabled

On Wed, May 27, 2020 at 11:19 AM mkondrin wrote: Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5 > [...] > Error in routine good_fft_order (2050): >fft order too large > I think this is a bug fixed in subsequent versions. Already v.6.4.1 does not yield this message Paol

Re: [QE-users] Still not a group! symmetry disabled

On 27.05.2020 14:05, Lorenzo Paulatto wrote: Hello Anonymous, this is really tiny: A = 2.5200 kind regards Hello Lorenzo, This does not influence the result. If I increase granularity of the k-mesh (to say 4 4 2 0 0 0) the error persists. Sincerely yours, M.V. Kondrin __

Re: [QE-users] Still not a group! symmetry disabled

Hello Anonymous, this is really tiny:   A =   2.5200 kind regards -- Lorenzo Paulatto - Paris ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-e

[QE-users] Still not a group! symmetry disabled

Dear QE developers and users! I have encountered a strange error. It did not produce CRASH file in the working directory but the job stops. In the end of output file there are error messages: Program PWSCF v.6.4 starts on 27May2020 at 15:10: 5 This program is part of the open-sourc

[QE-users] Environ and nmr calculations

Dear all, I have been using quantum espresso to calculate nmr parameters on modified Ti surfaces, I did all these in vacuum, but now I'm using the Environ module as a way to simulate solvent (water in this case) to look at the influence on the nmr parameters. After using environ for a geometry

Re: [QE-users] Run time error

On Wed, May 27, 2020 at 8:47 AM Pooja Vyas wrote: Can just removing the spaces solve the issue? > removing, no. Adding a space where it is needed, yes. More exactly: it will solve the problem of the "bad read". I don't know whether such a large imaginary term is a sign of some other problem, tho