[Pw_forum] Inquiry about graphite phonon dispersion with vdW corrections

Dear sir or madam, I'm now trying to calculate phonon dispersion of graphite, but quantum espresso reminds me that there is no code available for phonon with vdW corrections. Is there any other way of doing this? Thanks! Best, Yijun ___ Pw_forum mailing l

[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 in

[Pw_forum] Segmentation Fault (11)

[sparky-32:92490] *** Process received signal *** [sparky-32:92490] Signal: Segmentation fault (11) [sparky-32:92490] Signal code: (128) [sparky-32:92490] Failing at address: (nil) [sparky-32:92490] [ 0] /lib/x86_64-linux-gnu/libpthread.so.0(+0xfcb0) [0x2ac8b2aa7cb0] [sparky-32:92490] [ 1] /opt/in

Re: [Pw_forum] Parallel Execution

Dear Amir , For MPI, the command is *mpirun -np 4 pw.x -inp scf.in |tee scf.out * or *mpirun -np 4 pw.x http://scf.in>> scf.out* Bests 2015-10-27 21:28 GMT+02:00 Mofrad, Amir Mehdi (MU-Student) < am...@mail.missouri.edu>: > Dear all, > > I want to run my scf calculations on 4 p

[Pw_forum] Parallel Execution

Dear all, I want to run my scf calculations on 4 processors. Can anyone tell me what the appropriate prompt (command) is? I myself use: mpiexec -n 4 pw.x output But it takes forever and does not stop (it looks as if it's being idle). Thank you in advance. Amir M. Mofrad Univers

[Pw_forum] QE-GPU 14.10.0 with intel compliers

Dear Filippo, I have the intel compliers installed on my server, with QE-5.2.0 I am able to configure and make without issues. I used ./configure CC=icc F90=ifort F77=ifort MPIF90=mpiifort ./PW/tests/check-pw.x.j runs all okay I have copied GPU to the espresso-5.2.0 folder and I noticed that fo

Re: [Pw_forum] QE-GPU installation help

Dear Paolo, Thank you. make all has completed. But as I run the test, zgdeng@NVGPU-P2807:~/QE520/espresso-5.2.0/PW/tests> ./check-pw.x.j Checking atom-lsda/check-pw.x.j: line 259: /home/zgdeng/QE520/espresso-5.2.0/PW/src/pw.x: No such file or directory FAILED with error condition! Input: at

Re: [Pw_forum] Problem with "nmix_ph" in ph.x

Funny: nmix_ph must be < 5. Likely a relic from the past, when there was such a limitation in the mixing algorithm. I think you can safely change it or comment it out (line 355 of PHonon/PH/phq_readin.f90) Paolo On Tue, Oct 27, 2015 at 11:56 AM, Vic Bermudez wrote: > Hello All, > > I'm

[Pw_forum] Problem with "nmix_ph" in ph.x

Hello All, I'm running ph.x in QE vers. 5.0 and having a bit of a convergence problem. Reducing the value of alpha_mix(1) from the default value of 0.7 helps, but if I try to change "nmix_ph" the program crashes immediately with an error message saying "wrong nmix used". Is this a bug in

[Pw_forum] Raman and IR spectra

Dear All, Is it possible to calculate the Raman and IR spectra of metallic clusters with QE. I heard it is possible to calculate it for semiconductors, but not for metallic. Why QE is not able to calculate IR and Raman spectra of a metallic system. Thanks, Gul -- Dr. Gul Rahman Assistant Profe

Re: [Pw_forum] QE-GPU installation help

On Tue, Oct 27, 2015 at 10:45 AM, Dr. NG Siu Pang wrote: > > Are these 2 comes with MKL? yes > How can I tell QE to use the LAPACK_LIBS and FFT_LIBS from MKL? > you don't need to do anything Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208,

Re: [Pw_forum] QE-GPU installation help

Dear Filippo, Please excuse me for the previous post, I found that I still need to install gcc-fortran in order to compile QE 5.2.0 despite the server had ifort installed. So, ./configure is now completed with the following message. The following libraries have been found: BLAS_LIBS= -lmkl_g

Re: [Pw_forum] QE-GPU installation help

Dear Filippo, Thank you very much for the explanation. I start to compile QE 5.2.0 and I found the server has Intel parallel studio installed (trial version), but as I run ./configure the following error appears, what can I do? Thank you so much! zgdeng@NVGPU-P2807:~/QE520/espresso-5.2.0> ./co