第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#m0388ba7]
Here how to compile yambo with pw.x of Quantum-ESPRESSO (...
First of all, make sure that the modules are loaded prope...
Following modules are explicitly loaded:
intel/2021.1.1
impi/2021.1.1
In ~/.bashrc, the following lines are added:
module load intel/2021.1.1
module load impi/2021.1.1
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#gb5467ec]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF...
** Configure and build [#v3e1c1e6]
*** pw.x [#k23e4a90]
In qe-6.8, execute the following:
$ ./configure MPIF90=mpiifort CC=icc DFLAGS='-D__OPENMP ...
To use BEEF(-vdW) functional, "-Duse_beef" should be adde...
MANUAL_DFLAGS = -Duse_beef
Then type
$ make pw
Type
$ make
without arguments to show a list of options.
NOTE: This does now work for YAMBO.
終了行:
* Installation [#m0388ba7]
Here how to compile yambo with pw.x of Quantum-ESPRESSO (...
First of all, make sure that the modules are loaded prope...
Following modules are explicitly loaded:
intel/2021.1.1
impi/2021.1.1
In ~/.bashrc, the following lines are added:
module load intel/2021.1.1
module load impi/2021.1.1
Let us first make directories for source codes, pseudopot...
$ mkdir -p QE/src
$ mkdir -p QE/pseudo
$ mkdir -p QE/out
** Obtaining the code [#gb5467ec]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF...
** Configure and build [#v3e1c1e6]
*** pw.x [#k23e4a90]
In qe-6.8, execute the following:
$ ./configure MPIF90=mpiifort CC=icc DFLAGS='-D__OPENMP ...
To use BEEF(-vdW) functional, "-Duse_beef" should be adde...
MANUAL_DFLAGS = -Duse_beef
Then type
$ make pw
Type
$ make
without arguments to show a list of options.
NOTE: This does now work for YAMBO.
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