Re: [Pw_forum] Raman and IR spectra

Dear Gul, In addition to that, you need to choose normconservative LDA type pesudopostentials. Moreover, QE doesn't support Raman and IR with LDA+U. Best Wishes Masood Yousaf Postdoctoral researcher Ulsan National Institute of Science and Technology, Korea <%2B82-10-4452-0850> On Thu, Oct

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

Dear Filippo, Thanks. I have downloaded the AUSURF112 example and test run, but it waits for input for very long time such as 12 hours, zgdeng@NVGPU-P2807:~/QE520/espresso-5.2.0/bin> export I_MPI_PIN=on zgdeng@NVGPU-P2807:~/QE520/espresso-5.2.0/bin> export MPI_PIN_PROCESSOR_LIST=all:map=bunch

Re: [Pw_forum] phonon calculation not converge

(1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0, although both give the same result, but the later does not call the gamma point specific algorithm to speed the calculation. (2)if it can not converge within handreds of electronic steps, reduce the value of mixing_beta or

[Pw_forum] Imaginary frequency in phonon spectrum calculation

Dear all, With tr2_ph=1.0d-12 and q-points 2X2X2, there is no imaginary frequency among the calculated q points, and the frequency of GAMMA point is about 36 cm-1. After dynamic matrix calculation with asr='crystal' and 100 interpolated points, I obtained good phonon spectrum, but if I

[Pw_forum] phonon calculation not converge

Dear all, I was doing phonon dispersion calculations for lithium iron phosphate. However, the calculation speed is really slow and it does not converge. Is this because my system is too big? There are 28 atoms in the unit cell. My input file is like this: (1) calculation = "scf", pseudo_dir =

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

On Oct 28, 2015, at 10:36 AM, Dr. NG Siu Pang wrote: > I would like to run GPU on the examples in PW/examples. How can I do that? > Should I modify the run_all_examples script? it will work out of the box if you run mpirun correctly. You need to play with the scripts.

Re: [Pw_forum] Parallel Execution

Thank you for your help everyone. I really appreciate it. Amir M. Mofrad University of Missouri From: pw_forum-boun...@pwscf.org on behalf of Bahadir salmankurt Sent: Tuesday, October 27, 2015 1:38 PM To:

[Pw_forum] ph.x problem

Dear all, I want to calculate phonon with soc, but when I start to calculate ph.x, the program gives me an error: task # 1 from checkallsym : error # 1 some of the original symmetry operations not satisfied this is my input file: calculation = 'scf'

Re: [Pw_forum] Raman and IR spectra

IR and Raman calculation in QE is based on perturbation. Unfortunately, metal can not be treated by perturbation theory. On 10/27/15, Gul Rahman wrote: > Dear All, > Is it possible to calculate the Raman and IR spectra of metallic clusters > with QE. I heard it is possible

Re: [Pw_forum] QE-GPU 14.10.0 with intel compilers

Dear Filippo, Thank you for the instruction. I think at first, I compile QE without GPU so pw.x was generated. Then, I unzip and put the GPU folder into QE directory and then recompile, somehow I mess up the files when I tried to make clean the GPU compilation. So what I finally did is,

Re: [Pw_forum] How to add air pressure on adsorption calculation using Pwscf

Dear All, in the low/ordinary pressure regime, one would use the chemical potential (see Lorenzo's work, and e.g. the PRL circa 2005 by Reuter, Scheffler and Frenkel). For high-pressure/condensed phase, you fix the number of molecules, T and the volume - this last one either using the

Re: [Pw_forum] Segmentation Fault (11)

Hi, from your problem below I see that you are using limkl_avx in your linking. If you use gfortran + mkl can you check that you have in your make.sys the following BLAS_LIB = -Wl,--no-as-needed -L${MKLROOT}/lib/intel64 -lmkl_gf_lp64 -lmkl_core -lmkl_sequential -lpthread -lm If this still

Re: [Pw_forum] Parallel Execution

It is often like that, but the exact way of launching a parallel code depends upon the MPI software installed on a specific machine. Usage of "mpisomething pw.x < file" is deprecated, "mpisomething pw.x -i file" (or -in, or -inp) is safer. Paolo On Tue, Oct 27, 2015 at 8:38 PM, Bahadır

Re: [Pw_forum] How to add air pressure on adsorption calculation using Pwscf

Well, as a matter of fact you could try to use the quantum-enthalpy functional of Matteo Cococcioni et al. Phys. Rev. Lett. *94*, 145501 http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.94.145501 Please double check that this is something that may be useful for your calculations. In

Re: [Pw_forum] How to add air pressure on adsorption calculation using Pwscf

On Wednesday, October 28, 2015 04:13:41 PM 李睿 wrote: > Hello, everyone > I want to calculate molecules adsorption under 1Bar air pressure using > Pwscf. Can I add air pressure in it? No, you cannot. Gas pressure is a macroscopic variable. It does not exist in a zero-temperature DFT calculation.

[Pw_forum] How to add air pressure on adsorption calculation using Pwscf

Hello, everyone I want to calculate molecules adsorption under 1Bar air pressure using Pwscf. Can I add air pressure in it? Thank You___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] QE-GPU 14.10.0 with intel compliers

On Oct 27, 2015, at 5:29 PM, Dr. NG Siu Pang wrote: > I used ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort > ./PW/tests/check-pw.x.j runs all okay Weird, in another email you said it was not working. > I have copied GPU to the espresso-5.2.0 folder and I noticed

Re: [Pw_forum] QE-GPU installation help

Rolly, if there is no pw.x executable how can you be so sure that compilation ended successfully? I think you need to start from step 0. Logout from the current termina/ssh session (so environment is clean), erase your current espresso directory, untar it again, re-run the configure without