Re: [Pw_forum] Version 5.3.0 of Quantum ESPRESSO is available for download

Dear everybody, Windows executables for QE 5.3.0 (both serial and parallel for 32 and 64 bits), courtesy of Axel Kohlmeyer, are now available on QE-FORGE at the same address below. Best Regards On Jan 11, 2016, at 5:23 PM, Filippo SPIGA wrote: > > I am

Re: [Pw_forum] using all cores for processing

Thank you Sir for the guidance. Yes, there was a problem with MPI configuration. I reinstalled MPICH2 through administrator account and added username, password. Now it is working well and using all cores. I definitely agree with you regarding congestion due to hyperthreading. Could you tell, for

[Pw_forum] "two consecutive same k, exiting"

Hello, I'm sorry to send out so many messages the past couple days, but I keep running into problems! For my scf calculation I used the "crystal_b" k-vectors: 0.5 -0.5 0.0 50 ! K 0.0 0.0 0.0 0 ! G 0.0 0.0 0.0 50 ! G 0.0 0.5 0.0 0 ! M 0.0 0.0 0.0 25 ! G 0.0 0.0

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

Dear, Iurii Timrov Thanks for your reply. I tried running default tests provided with the TDDFPT code by command 'make', but did not succeed. I was returned with the error message "make[1]: Entering directory `/panfs/panspermia/12108332/Programs/QE/espresso-5.2.1/TDDFPT/Examples/CH4'

Re: [Pw_forum] Phonon_Calculations_Error

Dear Amir, Well, 'ph.x' did not crash, let us put it that way: I stopped because of the time limit. The only chance I see is to either increase the time limit, to do several restarts (but your job hardly made it anywhere and you have 88 representations to be done - it would take a long

Re: [Pw_forum] Phonon_Calculations_Error

Thank you for your reply Ari. I'm sure that the calculation did not finish properly because as you know it should dump a "dyn" file (which in this case should be LTA.dyn). However, It has actually dumped LTA.dyn file but it is blank and nothing is in there. I have not been able to do it on a

Re: [Pw_forum] Bands.x not ordering bands correctly

"Make pp" should have worked, it generated a new bands.x executable at least. I did not have lsym = true, though. What exactly does this do? I read the info on the bands.x input description page, but it was not very clear. I am now using lsym = true, and I am getting the following message: "

Re: [Pw_forum] Electrostatic Potential Map

On Fri, Jan 15, 2016 at 1:48 PM, Ari P Seitsonen wrote: > > Dear Reza, > > This is actually a question on the visualisation programs, not of > Quantum ESPRESSO. Yes, QE can produce the two cube files needed, then you > need to find a visualisation program that can do

Re: [Pw_forum] Electrostatic Potential Map

Dear Reza, This is actually a question on the visualisation programs, not of Quantum ESPRESSO. Yes, QE can produce the two cube files needed, then you need to find a visualisation program that can do the mapping. I have once upon a time used gOpenMol for that, but it is no longer

Re: [Pw_forum] Phonon_Calculations_Error

Dear Amir, To me it looks like if the calculation has finished normally - the output ends with "JOB DONE.", a message Maximum CPU time exceeded max_seconds = 35.00 elapsed seconds = 361758.49

Re: [Pw_forum] Electrostatic Potential Map

Dear Lorenzo, Many thanks for your reply. I already have the cube file of my structure obtained from pp.x calculation. I want to visualize that cube file in a 3D picture with a color scale in such a way that each color represent the intensity of charge in that specific volume or area (something

[Pw_forum] Phonon_Calculations_Error

Dear all Quantum Espresso users and developers, I have been willing to do a phonon calculation on a zeolite but I have not been successful. It gives me the following error in output file: Primary job terminated normally, but 1 process returned a non-zero exit code.. Per user-direction, the

Re: [Pw_forum] How to calculate born effective charges with phonon code when Grimme is present in pw.x?

On Fri, Jan 15, 2016 at 3:52 PM, liyinc...@gmail.com wrote: > If I want to calculate Born effective charge, should I first extract the > optimized structure calculated by DFT-D? Then just make a scf calculation > about it without vdW correction term, finally run ph.x based

Re: [Pw_forum] install errors

Dear Giovanni and Mike Thank you for your kind reply. I have download the libstdc++.so.5, and installed QE codes successfully. The version of Ubuntu I used is 14.10, there is no libstdc++.so.5 lib in the system (it seems that there is libstdc++.so.6 in the system). Regards evan

Re: [Pw_forum] using all cores for processing

On Fri, Jan 15, 2016 at 4:33 AM, siddheshwar chopra wrote: > For more information, I installed 5.2.1 setup for windows. And got the > following error: > > Error while connecting to host, No connection could be made because the > target machine actively refused it. (10061) >

[Pw_forum] How to calculate born effective charges with phonon code when Grimme is present in pw.x?

Dear Prof. Giannozzi, Thanks for your kind response about my last question concerning IR calculation when Grimme is present! My problem now is that ph.x code cannot continue with the output of pw.x. I got the below error message.

Re: [Pw_forum] compilation issue, QE 5.3.0

Remove the two lines containing variable "fftw_version" in FFTxlib/fftw.c and FFTxlib/fftw.h Paolo On Fri, Jan 15, 2016 at 3:32 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Thanks for your response. Is there any way in which to make Intel MKL > working automatically after

Re: [Pw_forum] compilation issue, QE 5.3.0

Thanks for your response. Is there any way in which to make Intel MKL working automatically after configure? Indeed, after adding -I/opt/intel/mkl/include/fftw/ to IFLAGS, the compilation goes on but then stops at the point where the executable pw.x should be created, with the error:

Re: [Pw_forum] compilation issue, QE 5.3.0

You need to install libfftw3-dev in addition to libfftw3. If you are using fftw3 from MKL, you may just add the location of the fftw3.f file to IFLAGS Paolo On Fri, Jan 15, 2016 at 2:49 PM, Giovanni Cantele < giovanni.cant...@spin.cnr.it> wrote: > Hi all, > > I’m trying to compile QE 5.3.0

Re: [Pw_forum] compilation issue, QE 5.3.0

Hi all, I got the same issue as Giovanni (btw, hi Giovanni!) with ifort compiler 15 (composer_xe_2015.0.090) on xeon cores. fft_scalar.FFTW3.f90(40): #error: can't find include file: fftw3.f make[1]: *** [fft_scalar.o] Error 1 make[1]: Leaving directory

[Pw_forum] compilation issue, QE 5.3.0

Hi all, I’m trying to compile QE 5.3.0 using the Intel compiler. The “make pw” command produces the error: fft_scalar.FFTW3.f90(40): #error: can't find include file: fftw3.f I understand that the error occurs at the #include "fftw3.f” line of fft_scalar.FFTW3.f90. Actually, a file named

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

Dear Sajid Ali, I made a test using QE-5.3.0 (the latest release) and QE-5.2.0 (the one which you use apparently) for the example TDDFPT/Examples/CH4 using the general k-points implementation of TDDFPT. My calculations didn't crash (neither in serial nor in parallel). Could you repeat these

Re: [Pw_forum] install errors

from your attached config file: >> /home/luowei/intel/Compiler/11.1/069/bin/ia32/fortcom: error while loading shared libraries: libstdc++.so.5: cannot open shared object file: No such file or directory Have you set your environment properly ( like LD_LIBRARY_PATH variable)? Mike On Fri, Jan 15,

Re: [Pw_forum] using all cores for processing

For more information, I installed 5.2.1 setup for windows. And got the following error: Error while connecting to host, No connection could be made because the target machine actively refused it. (10061) Connect on sock (host=Matrix, port=8678) failed, exhaused all end points Unable to connect to

Re: [Pw_forum] Is there existing code within Quantum Espresso package to calculate infrared spectra based on finite displacement method?

You might compute the effective charges with the phonon code (the Grimme term does not affect them) and the phonon displacements with the finite-displacement (or frozen-phonon) code that you can find in PHonon/FD/ Paolo On Thu, Jan 14, 2016 at 9:01 AM, liyinc...@gmail.com

Re: [Pw_forum] Electrostatic Potential Map

Dear Reza, I do not know exactly what you mean by electrostatic potential map, but I think this is something you can do with pp.x after the pw.x calculation is finished. Have a look at PP/Doc/INPUT_PP.html (it takes 10 minutes to read it) and you'll have an idea of the quantities you can plot

Re: [Pw_forum] install errors

The error is this one: /home/luowei/intel/Compiler/11.1/069/bin/ia32/fortcom: error while loading shared libraries: libstdc++.so.5: cannot open shared object file: No such file or directory that is, libstdc++ is maybe not installed. Try something like: sudo apt-get install libstdc++5 Giovanni

[Pw_forum] install errors

Hello, Pwscf codes users I encountered errors when trying to install qe-5.2 code on my laptop computer, the config.log file is attached. What is wrong, and how to fix it. Thank you in advance. evan USC, ChinaThis file contains any messages produced by compilers while running configure, to

Re: [Pw_forum] Bands.x not ordering bands correctly

did "make pp" recompile the bands.x code ? is the input flag lsym=.true. ? stefano On 15/01/2016 02:47, Henry J Seeley wrote: > Stefano (or anyone else who may know a solution to this issue), > > I uncommented the write line, and used "make pp" to remake my bands.x > executable, but I am not