第一原理分子動力学プログラム STATE Senri Wiki
開始行:
* Installation [#vc46a77f]
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 [#xcb2fb55]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF...
If "qe-6.6" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-q...
and untar
$ tar jxf q-e-qe-6.6.tar.bz2
$ mv q-e-qe-6.6 qe-6.6
** Configure and build [#sd0ad072]
*** pw.x [#v8f25f57]
In qe-6.6, 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 [#vc46a77f]
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 [#xcb2fb55]
In the ${HOME}/QE/src directory, type
$ git clone -b 'qe-6.6' --depth 1 https://gitlab.com/QEF...
If "qe-6.6" is not specified, "q-e" is generated.
One can also do
$ wget https://gitlab.com/QEF/q-e/-/archive/qe-6.6/q-e-q...
and untar
$ tar jxf q-e-qe-6.6.tar.bz2
$ mv q-e-qe-6.6 qe-6.6
** Configure and build [#sd0ad072]
*** pw.x [#v8f25f57]
In qe-6.6, 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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