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• QE_tutorial/install_mac へ行く。
  • 1 (2019-12-12 (木) 17:50:05)
  • 2 (2019-12-12 (木) 18:14:29)
  • 3 (2020-06-30 (火) 13:24:40)

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* Installation [#bc49caf9]
Here how to compile Quantum-ESPRESSO 6.3 on Mac using gcc and openmpi (I assume they are installed).
* Installation [#b42f567c]
How to build Quantum-ESPRESSO on mac using gfortran.

Let us first make directories for source codes, pseudopotentials, and calculations for Quantum-ESPRESSO in the home directory, for e.g.
- Version [[6.1 >QE_tutorial/install_mac_6.1]]
- Version [[6.8 >QE_tutorial/install_mac_6.8]]

 $ mkdir -p QE/src
 $ mkdir -p QE/pseudo
 $ mkdir -p QE/out

** Obtaining the code [#h4286120]
In the ${HOME}/QE/src directory, type
 $ git clone -b 'qe-6.3' --depth 1 https://gitlab.com/QEF/q-e.git qe-6.3
If "qe-6.3" is not specified, "q-e" is genearted.
** Configure and build [#n0b015a3]
go to the QE directory
 $ cd qe-6.3
and type
 $ "DFLAGS= -D__FFTW -D__MPI" ./configure
To build pw.x type
 $ make pw 
Other programs can be found by just typing
 $ make
I usually build PW as well as PP by typing
 $ make pw pp
If you like to perform phonon calculations do
 $ make ph
Programs build can be found in the "bin/" directory.~
It may be useful to set paths to the utilities by setting, e.g., in ~/.bashrc
 ${PATH}=${PATH}:${HOME}/QE/src/qe-6.3/bin:${HOME}/QE/src/qe-6.3/PW/tools
** Running PW examples [#id965ae4]
Go to PW/examples, read the README file to pick up the example of your interest. For instance, go to "example01" and type
 $ ./run_example
then a set of PW calculations on Si, Al, and Ni will be executed.
** Obtaining pseudopotentials [#q4d77794]
One needs pseudopotentials for the Q-E calculations. Here is a list of useful sites where pseudopotentials can be found.
- [[SG15 ONCV>http://www.quantum-simulation.org/potentials/sg15_oncv/]] and [[Pseudo Dojo>http://www.pseudo-dojo.org/]] (normconserving)
- [[GBRV pseudopotentials>https://www.physics.rutgers.edu/gbrv/]] (ultrasoft)
- [[Quantum-ESPRESSO pseudopotential page>https://www.quantum-espresso.org/pseudopotentials]]~
([[pslibrary>https://dalcorso.github.io/pslibrary/]] is recommended and indeed accurate, but large cutoff energy is necessary in many cases)
- [[OPIUM>http://opium.sourceforge.net/]] (normconserving)
- [[NNIN/C Pseudopotential Virtual Vault>http://nninc.cnf.cornell.edu/]]

Download the pseudopotentials and put in the $(HOME)/QE/pseudo directory.