24小时热门版块排行榜

返回列表

lindlar0078

木虫 (著名写手)

应助: 20 (小学生)
金币: 2529.5
散金: 1
红花: 6
帖子: 1540
在线: 698.9小时
虫号: 277938
注册: 2006-09-09
专业: 无机材料化学

[交流] Abinit-7.8.2带各种插件如libxc等的编译方法，PAW计算直接读取.xml文件已有1人参与

http://www.abinit.org/downloads/source-packages/abinit-1下载ABINIT 7.8.2

tar zxvf abinit-7.8.2.tar
./configure --prefix=/usr/opt/abinit-7.8.2 FC=mpif90 CC=mpicc CXX=mpic++ with_dft_flavor="atompaw+bigdft+libxc+wannier90"  with_trio_flavor="netcdf+etsf_io+fox"
(--enable-mpi=yes --enable-mpi-io=yes，这两个可不用，系统默认为yes或者auto)
make
make install
make clean

设置好环境变量后即可直接使用，注意编译过程中必须联网，会自动下载atompaw+bigdft+libxc+wannier90+netcdf+etsf_io+fox这些插件

这是计算后的OUT文件开头，PAW计算直接读取.xml文件
.Version 7.8.2 of ABINIT
.(MPI version, prepared for a x86_64_linux_intel12.1 computer)

.Copyright (C) 1998-2014 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).

ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

=== Build Information ===
  Version    : 7.8.2
  Build target  : x86_64_linux_intel12.1
  Build date : 20141102

=== Compiler Suite ===
  C compiler    : intel12.1
  C++ compiler    : intel12.1
  Fortran compiler : intel12.1
  CFLAGS          :  -g -O2 -vec-report0
  CXXFLAGS       :  -g -O2 -vec-report0
  FCFLAGS       :  -g -extend-source -vec-report0 -noaltparam -nofpscomp
  FC_LDFLAGS    : -static-intel -static-libgcc

=== Optimizations ===
  Debug level       : basic
  Optimization level : standard
  Architecture    : intel_xeon

=== Multicore ===
  Parallel build : yes
  Parallel I/O : yes
  openMP support : no
  GPU support : no

=== Connectors / Fallbacks ===
  Connectors on : yes
  Fallbacks on  : yes
  DFT flavor : libxc-fallback+atompaw-fallback+bigdft-fallback+wannier90-fallback
  FFT flavor : none
  LINALG flavor : netlib-fallback
  MATH flavor : none
  TIMER flavor  : abinit
  TRIO flavor : netcdf-fallback+etsf_io-fallback+fox-fallback

=== Experimental features ===
  Bindings          : @enable_bindings@
  Exports          : no
  GW double-precision : no

++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 1 , psp file is Ga.LDA_PW-JTH.xml

iofn2 : Please give name of formatted atomic psp file
iofn2 : for atom type 2 , psp file is As.LDA_PW-JTH.xml
- inpspheads : Reading pseudopotential header in XML form from Ga.LDA_PW-JTH.xml
- inpspheads : Reading pseudopotential header in XML form from As.LDA_PW-JTH.xml

回复此楼