quantum-espresso PWSCF

[azerty9508]

اردت انشاء هذه الصفحة كمساحة خاصة بمستعملي البرنامج quantum espresso او PWSCF للتواصل فيما بينهم لمن اراد ان ينفع او ينتفع

[azerty9508]

لمن اراد معلومات عن البرنامج
quantum-espresso.org

[azerty9508]

مالذي يستطيع هذا البرنامج عمله


Ground-state calculations.
Structural Optimization.
Transition states and minimum energy paths.
Ab-initio molecular dynamics.
Response properties (DFPT).
Spectroscopic properties.
Quantum Transport.
Platforms.

[ammar_phys]

salem
I worked on this code for one year then I abondonned it....this code has not a graphical interface./..I found that ABINIT is better than PWSCF....anyway, every code has its negative and positive characteristics....thank you brother....

[azerty9508]

Hi has a graphical interface it is PWgui

[rachchem]

المشاركة الأصلية كتبت بواسطة azerty9508

Hi has a graphical interface it is PWgui

Merci beaucoup frère, l'avantage du code de calcul quantum espresso est sa version free (gratuite), donc tu peux travailler avec et tu peux publier tes résultats sans contrainte de License.

[azerty9508]

بالاضافة الى ما قلته الاخ rachchem فان البرنامج يحضى بدعم و تحديث متواصل من موقع البرنامج و هناك الكثير من البحوث المنشورة حديثا تستعمل هذا code

[rachchem]

فلنبدأ على بركة الله و نبدأ بكيفية تثبيت ثم استعمال هذا البرنامج و ألرجو أن تكون الشروحات المقدمة من الاخوة مرتبة و مفصلة قدر الامكان

[rachchem]

Installing the Quantum-Espresso distribution
How to get the distrubution, how to install it, i.e. produce the executables; what you need for a succesful installation, and what to do if the installation is NOT successful!
________________________________________
REQUIREMENTS FOR QUANTUM-ESPRESSO INSTALLATION
Things that you MUST have on your machine:
• Unix, or a Unix-like environment (a ****l and the Make utility): Mac OS-X ok, Windows with "cygwin" ok
• a working fortran-95 compiler (most "fortran-90" compilers are ok, "g77" is not)
• a working C compiler ("gcc" is ok)
• for parallel execution: MPI (Message-passing Interface) libraries and (important!) working "mpif90" scripts for parallel compilation
Supported hardware/software configurations: Quantum-ESPRESSO works or may work on the following hardware/software combinations:
• all PCs (Intel/AMD) and PC clusters, including 64-bit CPUs (Itanium, Opteron), with most commercial (Intel, PGI, Pathscale,...) and free (g95, gfortran) compilers (cygwin needed for Windows)
• PowerPC and Intel Macintosh with OS-X
• most workstations: SGI with MIPS CPUs, SUN with SPARC CPUs, HP/Compaq (formerly DEC) with Alpha CPUs (both Linux and Unix), IBM PowerPC RISCs with AIX
• most parallel machines: IBM SP and BG, SGI Origin and Altix, Cray XT
• a few vector machines: NEC, Hitachi
Libraries: Quantum-ESPRESSO uses and provides a copy of the following external libraries:
• BLAS (Basic Linear Algebra Subroutines): https://www.netlib.org/blas
• LAPACK (Linear Algebra Package): https://www.netlib.org/lapack
• FFTW (Fast Fourier-Transform package): https://www.fftw.org

Things that you SHOULD have on your machine for real-life usage:
• Fast mathematical libraries
• For parallel execution: fast interprocess communication hardware and software

[rachchem]

BASIC INSTALLATION
1. Choose and create a directory where to install quantum-espresso. It should be on a file system that
o is local to the PC you are using: sometimes the home directory in a PC cluster is accessed via the network (NFS). Moving large amount of data via the network MUST BE AVOIDED.
o has enough disk space and a large enough disk quota: sometimes the home directory is small, or has a quota enforced.
You will need a few tens of Mb just to compiler the distribution. In this workshop, your home directory is perfectly fine (it is local to each PC) and you can install there, but BEWARE: each PC has a different home directory.
2. Download in the chosen directory the package espresso-4.1.2.tar.gz.
The suffix ".gz" means "compressed by gzip" (a free utility found on most Unix machines).
The suffix ".tar" means "archived by tar" (the standard Unix command for archiving and retrieving files)
3. Uncompress and unpackage the file:
4. tar -zxvf espresso-4.1.2.tar.gz

Some machines may not support the "z" flag (meaning "uncompress files compressed by gzip"). In this case:
gunzip espresso-4.1.2.tar.gz
tar -xvf espresso-4.1.2.tar

A directory "espresso-4.1.2/" will be created, containing many files and other directories. In the following this directory will be referred to as $espresso_dir.
5. Enter the "espresso-4.1.2/" directory and execute "./configure":
6. cd espresso-4.1.2/
7. ./configure

If your account does not support execution of scripts, use
sh ./configure

instead. "configure" is a rather complex utility that tries to guess your machine and to choose compilation and linking options accordingly. If everything is ok you should get a bunch of (mostly obscure and irrelevant) messages but no error. Read the last lines: you may need to understand them if something goes wrong at compilation stage, or if you need to boost performances,
8. Compile the package:
9. make all

[rachchem]

"make" is another rather complex unix utilities that compiles what is needed in the way it is needed and in the order in which is needed (in Fortran-90 you need to compile modules before programs that use them, for instance). The configuration files for "make" are either coming with the package or automatically generated by "configure". If everything goes well, there will be a bunch of executables in "bin/":
ls bin/*.x

10. Quick test (for "pw.x" executable oly) to verify that things look good:
11. cd tests
12. ./check-pw.x.j

________________________________________
REQUIREMENTS FOR INSTALLATION OF A FAST EXECUTABLE
Most of the CPU time in a typical run is spent in:
• Fast Fourier Transform
• matrix-matrix and matrix-vector multiplications (BLAS)
• solution of linear systems, diagonalizations (LAPACK)
If you want a fast executable, you MUST provide:
• machine-optimized BLAS (VERY important) and LAPACK libraries (important)
• for some architectures (in particular IBM SP): machine-optimized FFT library
Most vendors provide highly optimized BLAS and LAPACK replacements and FFT libraries (different from FFTW)
MACHINE-OPTIMIZED LIBRARIES: BLAS, LAPACK
The "configure" scripts can recognize and use the following architecture-specific replacements for BLAS and LAPACK:
• essl for IBM RISC and SP machines
• MKL for Intel/AMD PCs
• ACML for AMD (e.g. Opterons) PCs
• complib.sgimath for SGI Origin
• SCSL for SGI Altix
• sunperf for Sun workstations and parallel machines
• cxml for HP-Compaq workstations and parallel machines with Alpha CPU and Unix (not Linux)
If none of these is available, you should try the ATLAS (Automatically Tuned Linear Algebra Subroutines) library: https://math-atlas.sourceforge.net
MACHINE-OPTIMIZED LIBRARIES: FFT
Quantum-ESPRESSO can use the following architecture-specific mathematical libraries instead of FFTW:
• essl for IBM RISC and SP machines
• complib.sgimath for SGI Origin
• SCSL for SGI Altix
• sunperf for Sun workstations and parallel machines
and for a few more exotic architectures. Support for FFT's contained in Intel MKL v.8 and later requires to compile and link the appropriate interface provided by Intel. If none of the above is available, a precompiled FFTW library (v.2; support for v.3 is present but still experimental) or the built-in FFTW library contained in the distribution will be fine. Their performances are quite decent. Only ESSL on IBM machines beats them by a large margin.
________________________________________

[azerty9508]

هذه الامثلة موجودة في موقع تحميل البرنامج

[azerty9508]

موقع تحميل البرنامج و الامثلة


qe-forge.org/frs/?group_id=10

[omar fad]

salem alicom je suis très heureux de vous trouver. je suis en premiere annee doctorat physique ....j'utilise le quantum espresso pour l'étude des composes ternaire et binaire ...j'ai installer ce code mais je sais pas comment ouvrir une feuille de travail car j'ai pas trouver une interface graphique comment l'on trouve par exemple dans wien2k

[غوّاص]

......................