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lindlar0078木虫 (著名写手)
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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
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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 |
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2楼2015-01-11 15:08:59
lindlar0078
木虫 (著名写手)
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3楼2015-03-14 19:39:59