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.
________________________________________

[rachchem]

PROBLEMATIC CASES
Most installation problems falls into one of the following categories:
1. fortran-95 compiler not installed or not working
For Intel/AMD PC's, including 64-bit new CPU's:
o download or buy the Intel compiler (Linux version free for academic use)
o download the free g95 compiler (quite stable by now) or GNU gfortran compiler (only recent versions will work)
o buy a commercial compiler (Portland, Lahey, Absoft, Pathscale)
For all other machines:
o try the free g95 or GNU gfortran compiler (they are designed to be portable and in principle should work on any architecture)
o buy a commercial compiler
o try to figure out what to do (good luck)
2. fortran-95 compiler unable to compile Quantum-ESPRESSO: "internal compiler error" or some other strange errors occur. Possible solutions:
o upgrade to the latest available compiler version, or install the patches provided by the vendor (if any)
o install and try a different compiler
o try to figure out what to do: sometimes lowering the optimization level, or splitting routines into pieces, or simply moving around some lines, will do the job
3. "configure" unable to locate some external libraries you know are there. Possible solutions:
1) bug your system manager until he/she sets up properly the libraries, or puts them in a sane ********
2) manually provide the correct ******** of libraries (you will have to use "configure" options, or to edit file "make.sys")
4. Parallel Machines (especially PC clusters):
o mpif90 doesn't work. Possible solution:
1) bug your system manager until he/she sets up properly the script
2) provide the correct ******** of MPI libraries and include files to the ordinary f90 compiler (you will have to set run "./configure" with appropriate options, or to edit file "make.sys")
o you manage to compile but the executable yields strange errors in parallel execution. Possible solution:
bug your system manager until he/she install a working combination of libraries and of compiler
In all the above cases, see also the Wiki on https://www.quantum-espresso.org
WHEN EVERYTHING ELSE FAILS...
• ...read the manual and the documentation in directory Doc/
• ...and/or on the Wiki at https://www.quantum-espresso.org)
• search the pw_forum mailing list (follow the link in the home page of https://www.pwscf.org)
• post to the pw_forum mailing list (subscribe by following the link in the home page of https://www.pwscf.org)

[ammar_phys]

you are right Mr AZERTY./...I've forgotten....PWSCF has an interface PWGUI...just a question Espresso can do phonon band structure or just calculate phonon frequencies at high symmetry points like gamma, X, L ...?

[azerty9508]

ما يستطيع ان يقوم به البرنامج موجود في الصفحة التالية

quantum-espresso.org/?page_id=32

كما ان هناك العديد من الامثلة التي توضح ذلك سارفقها

[azerty9508]

example01:
This example shows how to use pw.x to calculate the total energy
and the band structure of four simple systems: Si, Al, Cu, Ni.

example02:
This example shows how to use pw.x and ph.x to calculate phonon
frequencies at Gamma and X for Si and C in the diamond structure and
for fcc-Ni.

example03:
This example shows how to use pw.x to compute the equilibrium
geometry of a simple molecule, CO, and of an Al (001) slab.
In the latter case the relaxation is performed in two ways:
1) using the quasi-Newton BFGS algorithm
2) using a damped dynamics algorithm.

example04:
This example shows how to use pw.x to perform molecular dynamics
for 2- and 8-atom cells of Si starting with compressed bonds along
(111).

example05:
This example shows how to use pw.x and postprocessing codes to
make a contour plot in the [110] plane of the charge density for
Si, and to plot the band structure of Si.

example06:
This example shows how to calculate interatomic force constants in
real space for AlAs in zincblende structure.

example07:
This example shows how to calculate electron-phonon interaction
coefficients at X for fcc Al.

example08:
This example shows how to use pw.x to calculate the DOS of Ni
and how to plot the Fermi Surface using XCrysDen

example09:
This example shows how to use pw.x and phcg.x to calculate the
normal modes of a molecule (SiH4) at Gamma. It shows also the
use of ph.x for molecules (CH4) at Gamma.

example10:
This example shows how to calculate the polarization via Berry
Phase in PBTiO3 (contributed by the Vanderbilt Group in Rutgers
University).