[Pw_forum] PWgui problem - reg.,

Dear all i am trying to run PWgui-5.2.1 in my Intel core-duo PC under fedora. but i ma keep on getting the following error message. [pearl@localhost pwgui-5.2.1]$ ./pwgui == This is PWgui version: 5.2.1

[Pw_forum] Anatase primitive cell:Reg

Dear All, I tried to get band strucuture for anatase primitive cell, but the band structure was wrong when compared to previous work. I got the following file using cif2cell program. title = 'TiO2' , calculation = 'scf', outdir

[Pw_forum] ev.x Fortran runtime error

Hello, I'm compile parallel version of Quantum ESPRESSO, I can run pw.x without problems, but when I tried to run ev.x to fit to equation of state I got the following error: $ ev.x Lattice parameter or Volume are in (au, Ang) > au Enter type of bravais lattice (fcc, bcc, sc, noncubic)

Re: [Pw_forum] Pw_forum Digest, Vol 103, Issue 10

Re: 5. how to espress fractional coordinates in quantum espresso input (Ridwan Agbaoye) Ridwan, Just set verbosity='high' in scf calculation, and check scf.out. You will find co-ordinates all form you need. Besure to multiply with alat unit. By the way quantum espresso also support

Re: [Pw_forum] Regarding the installation problem in running configure.

Hi, You are right "fftw3.f" doesn't have to be in FFTXLib folder because QE doesn't provide it. And I think, you have already downloaded the fftw-3.3.4 package. Now you can try to compile it, follow these steps one by one (1) Go to fftw-3.3.4 folder (2) Let's say, you want to install the libraries

Re: [Pw_forum] Running in Parallel

Greetings, I believe the number of nodes (-nodes = integer) forces the number of nodes on which the specified number of CPUs will be used; in other words it is designed for cases where you want to force all your calculations to land on a single node to minimize the inter-node message pass. if you

[Pw_forum] Running in Parallel

Dear all QE users and developers, I want to run Quantum Espresso on a cluster using SLURM. My problem is that whenever I request for one node in my batch file and say 24 processors, on my output file I can see it says that it has run on 24 processors. However, when I request for more than one

Re: [Pw_forum] Regarding the installation problem in running configure.

hi surender, actually FFTXLib is already there below I have list all the tools of my espresso library but it does not have that file fftw3.f what should I do now? inspiron@DELL ~ $ ssh vipin@10.111.102.145 vipin@10.111.102.145's password: Last login: Thu Feb 11 18:48:39 2016 from 10.111.102.54

Re: [Pw_forum] Regarding the installation problem in running configure.

Hi, I will suggest you to first ask the system administrator whether he had already installed the FFTW library somewhere? If he hadn't then you can ask him to do the same or you can install it in your home directory (I can help with the installation). Surender > Thank you so much surender but as

Re: [Pw_forum] Charge analysis in QE

Dear Matic, Thanks for your help and suggestion. I'll look into what you suggested, and check if I am wrong with the parameters I am using. Best, Chi-Ta UI From: pw_forum-boun...@pwscf.org on behalf of Matic Poberznik

Re: [Pw_forum] Charge analysis in QE

Dear Chi-Ta, The cartesian coordinates in the Bader output file in Bohr and not Angstrom, and they do match the coordinates in your pp.in file, The first three: alat=10.76944268 0.252079033*alat = 2.714751 (x) 0.141015163*alat = 1.518655 (y) 0.817121712*alat = 8.799945 (z) However these

[Pw_forum] REMINDER: MARVEL/MaX/Psi-k "Tutorial on high-throughput computations: general methods and applications using AiiDA"

Dear all, anyone interested in the following AiiDA tutorial please note the deadline for applications is tomorrow. All the best Andrea === Dear all, We are going to hold a MARVEL/MaX/Psi-k "Tutorial on high-throughput computations: general methods and applications

Re: [Pw_forum] Regarding the installation problem in running configure.

Thank you so much surender but as I runned the locate fftw.f command it showed the following response. it is not able to find the concerned directory. [vipin@localhost espresso-5.3.0]$ locate fftw3.f warning: locate: could not open database: /var/lib/slocate/slocate.db: No such file or directory

Re: [Pw_forum] Bandstructure calculation in QE

Are you sure the Fermi level is correctly positioned on the y-axis? On 02/11/2016 01:47 PM, nirav msc wrote: Dear QE Users I tried to calculate band structure of Z1 phase of Fe3Ni by using procedure mentioned in QE example in which I am getting very few bands below the fermi level in valance

Re: [Pw_forum] Regarding the installation problem in running configure.

Hi Even for CentOS the procedure is same, first locate fftw3.f file by running locate fftw3.f (in terminal) === sample output /export/apps/fftw3/intel/float/include/fftw3.f /export/apps/intel/Compiler/11.1/069/mkl/include/fftw/fftw3.f