QUANTUM ESPRESSO v6.8安装

QUANTUM ESPRESSO的安装

安装好intel编译器 module load intel/2019 (注意，使用compiler/intel/2019.0.045 编译不能通过)
tar -zxvf qe-6.8-ReleasePack.tgz
cd qe-6.8
./configure MPIF90=mpiifort CC=mpiicc --enable-openmp --enable-parallel --with-scalapack=intel

make -j20 all

(1)报错：

 make[1]: Entering directory `/public/home/users/fjirsm004e/soft/qe/qe-6.8/install'
 cd ../external/devxlib; \
     if test ! -e configure; then \
     wget "https://gitlab.com/max-centre/components/devicexlib/-/archive/master/   devicexlib-master.tar.gz" -O devxlib.tar.gz || curl "https://gitlab.com/max-centre/   components/devicexlib/-/archive/master/devicexlib-master.tar.gz" -o devxlib.tar.gz ; \
     tar xzf devxlib.tar.gz --strip-components=1 -C . ; \
     rm devxlib.tar.gz ; \
     fi; \
     touch make.inc; \
     make clean; \
     export F90FLAGS=""; \
     ./configure FC=ifort CC=mpiicc \
                 --with-cuda=no \
                 --with-cuda-cc= \
                 --with-cuda-runtime= \
                 --disable-parallel \
                 --enable-cuda-env-check=no; \
     make all
 --2021-08-08 12:18:08--  https://gitlab.com/max-centre/components/devicexlib/-/archive/master/   devicexlib-master.tar.gz
 Resolving gitlab.com (gitlab.com)... failed: Name or service not known.
 wget: unable to resolve host address ‘gitlab.com’
    

解决方法：将install/extlibs_makefile中的第96行注释，并手动下载devicexlib-master.tar.gz到../external/devxlib并修改文件名为devxlib.tar.gz

 #wget $(DEVXLIB_URL) -O devxlib.tar.gz || curl $(DEVXLIB_URL) -o devxlib.tar.gz ; \
 mv devicexlib-master.tar.gz devxlib.tar.gz ; \

(2)make all_currents gwl couple gui
(3)make w90 epw
需要从官网下载wannier90-3.1.0.tar.gz并拷贝到目录archive中并改名为v3.1.0
(4)make want
下载源码want-want-2.6.1.tar.gz 拷贝到archive并修改为 want-2.6.1.tar.gz
(5)make d3q
手动下载d3q-qe6.8-latest.tgz拷贝到archive
make d3q
报错
修改qe-6.8/d3q-1.1.8-qe6.8/src中rand部分的代码
vi d3q-1.1.8-qe6.8/src/cmdline_param.f90

(6)make gipaw
需要手动克隆github安装安装

 make[1]: Entering directory `/public/home/users/fjirsm004e/soft/qe/qe-6.8/install'
  *** Unable to download qe-gipaw. Test whether curl or wget is installed and working,
  *** if you have direct access to internet. If not, copy into archive/ the file
  *** located here https://github.com/dceresoli/qe-gipaw/archive/6.8.tar.gz

从github上目前下载不到该安装包

从github克隆项目并手动安装

Build instructions:
From Quantum-Espresso distribution

Configure and compile QE as usual, then:
make gipaw

Stand-alone

Configure and compile QE as usual, then:
git clone https://github.com/dceresoli/qe-gipaw.git
cd qe-gipaw
./configure –with-qe-source=”QE folder containing make.inc”
make

(7)make yambo
目前不能编译成功

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