[Pw_forum] Fwd: phonon calculation

2017-09-20 Thread Suchitra Kumari
-- Forwarded message -- From: Suchitra Kumari Date: Thu, Sep 21, 2017 at 11:20 AM Subject: phonon calculation To: Suchitra Kumari Dear Sir, Greetings, I am looking for phonon calculation for silicon nanowire using QE6.0. Because

Re: [Pw_forum] [QE-GPU] qe version and gpu model

2017-09-20 Thread fabricio
Em 19-09-2017 17:09, Paolo Giannozzi escreveu: > Are there any plans by other compilers to support CUDA Fortran ... ? I see. Thanks Paolo. Filippo, would you please elaborate on the reasons to choose CUDA Fortran instead of, say, OpenACC? TIA, Fabricio

[Pw_forum] inconsistent quadrupolar coupling from gipaw calculation

2017-09-20 Thread Jia Chen
Dear All, I am working on calculating nmr parameters with gipaw code. I have two settings: one with norm-conserving gipaw pesudopotentials which has some semi-core states, and the other with ultra-soft gipaw pseudopotentials. Electronic structure eigenvalues from pwscf look similar, and

[Pw_forum] Wannier function

2017-09-20 Thread mansourehp
Dear all I would like find s, px, py and pz contribution in I-V curve for a system, separately. How can I set wannier function in WanT code? Regards Mansoureh Pashangpour IIAU Tehran,Iran Sent from my iPhone ___ Pw_forum mailing list Pw_forum@pwscf.org

[Pw_forum] confusion about tot_charge

2017-09-20 Thread balabi
Dear developers,    I want to use tot_charge to study gating effect on slabs which initially is insulating.    I found that if I calculate with tot_charge non zero and with smearing, the band structure shows that the material becomes a metal.    But when I recalculate with

[Pw_forum] awin in average.x input for 2d monolayer graphene and bilayer Mos2/graphene systems

2017-09-20 Thread sufyan
Dear QE developers and users, I want to use averge.x to calculate the macroscopic average for 1) mono layer graphene and also for 2) Mos2/graphene heterostructure, but I have a problem about the value of awin (the size of the window for macroscopic averages) for each case due to the large vacuum

Re: [Pw_forum] BFGS relaxation ignoring forc_conv_thr

2017-09-20 Thread Leonid Kahle
Thanks a lot for the fast answer, as you say, after this warning is printed another step is performed, and the message: bfgs converged in   4 scf cycles and   3 bfgs steps (criteria: energy <  1.0E-06 Ry, force <  1.0E-15 Ry/Bohr) is printed after the last step. The keyword 'converged'

[Pw_forum] Quantum espresso error

2017-09-20 Thread Anindya Bose
Dear Sir, I am getting the following error in nscf calculation after the successful completion of relax and scf "pw.x stops with “internal error: cannot braket Ef ” in efermig" I am not able to resolve this error anyway(by increasing k points,nbnd etc), please help. Thanks and

Re: [Pw_forum] BFGS relaxation ignoring forc_conv_thr

2017-09-20 Thread Paolo Giannozzi
If you look carefully in the output, you will notice this: WARNING: bfgs curvature condition failed, Theta= 0.815 Message from routine bfgs: history already reset at previous step: stopping This kind of problem arises when one is very close to convergence and forces contain too much numerical

[Pw_forum] MaX PRIZE FOR FRONTIER HPC APPLICATIONS IN MATERIALS RESEARCH - 2017

2017-09-20 Thread Stefano Baroni
MaX - Materials at the Exascale - European Centre of Excellence on materials research via HPC and HPTC towards the exascale - will award the MAX PRIZE FOR FRONTIER HPC APPLICATIONS IN MATERIALS RESEARCH - 2017 to recognize frontier research, performed anywhere in the

[Pw_forum] [QE-GPU] qe version and gpu model

2017-09-20 Thread Borelli Marco
Dear Stefano, We have very recently published a set of benchmark structures for PWSCF that span many different atoms and structure types. You can find it here: http://theossrv1.epfl.ch/Main/QuantumESPRESSO You may also be interested in checking out the SIRIUS project. It is an effort to build

[Pw_forum] BFGS relaxation ignoring forc_conv_thr

2017-09-20 Thread Leonid Kahle
Dear all, A relaxation of a rather large system (Li21 Si3 P3 S24) is shown as converged even though the force convergence threshold is not reached. I will paste the final output below, and the full input and output are attached. I put a very low threshold 1D-15 to prove my point here, but

Re: [Pw_forum] why k point parallelization -npool is so slow?

2017-09-20 Thread Paolo Giannozzi
It seems to me that scaling is quite good up to 16-20 processors for plane-wave parallelization. It is not easy to obtain better results. The effectiveness of k-point parallelization depends a lot on how much k-point-independent parts of the code weigh on the overall performances. In this specific