Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0

Dear Paul, yes, the implementation that allows DFPT calculations from a DFT+U ground state is quite substantial (especially with US PPs). Unfortunately, we could only work on this project intermittently for the past years, and the progress has been slow. We are still working to improve the code

Re: [Pw_forum] "Lanczos.x with k-point algorithm"

Hi, Iurii Timrov I was able to get rid of the error i was getting while trying to implement the k-point algorithm in Lanczos.x programme of TDDFPT(by correctly linking the scalapack libraries during the compilation of QE). Thanks Now i have another problem the output of turbo_spectrum.x

Re: [Pw_forum] System memory issue using --with-pinned-mem on QE-GPU

On Jan 21, 2016, at 12:35 AM, Rolly Ng wrote: > My server has total of 144GB RAM and 8x C2050. These cards have 3GB memory > each, so there are 24 GB of video RAM. If I compile px-gpu.x with the option > "--with-pinned-mem", does it lock 24GB of system memory out of 144 GB?

Re: [Pw_forum] CUDA Support.

On Jan 21, 2016, at 6:18 PM, Mohammed Ghadiyali wrote: > I have few questions regarding CUDA support of Quantum ESPRESSO, as we are > planning to procure a server. And one of the configurations we are looking > into has dual Intel Xeon cpu's and four nvidia's graphic cards,

[Pw_forum] CUDA Support.

Hi All, I have few questions regarding CUDA support of Quantum ESPRESSO, as we are planning to procure a server. And one of the configurations we are looking into has dual Intel Xeon cpu's and four nvidia's graphic cards, similar to this:http://www.thinkmate.com/system/gpx-xt4-2160v3-titan 1.

Re: [Pw_forum] Calculating stable lattice parameter for non-cubic structure

1.Ensure you compute your input file correctly, check your ibrav to confirm if it correlate with that of  orthorombic and tetragonal, check the required celldm(1)..celldm(6) and make sure you used the correct cell dimension assigned to your lattice structure through INPUT_PW.html 2. You should