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请问有没有人用Vasp算过声子，我们组里还没有人会跑，各位大神，拜托，拜托
我们老师叫我和师姐到vasp主页上去看phonony，并要求知道怎么算，因为我们老师以前都没有算过。向各位用过vasp算过声子的大神求教，谢谢了!
(1)用phonopy生成单胞加倍的POSCAR-XXX
(2)用VASP做静态自洽计算，得到对应于不同POSCAR-XXX的vasprun.xml
(3)用phonopy将所有的vasprun.xml结果汇总得到力常数矩阵以及声子色散关系 : Originally posted by iamikaruk at
(1)用phonopy生成单胞加倍的POSCAR-XXX
(2)用VASP做静态自洽计算，得到对应于不同POSCAR-XXX的vasprun.xml
(3)用phonopy将所有的vasprun.xml结果汇总得到力常数矩阵以及声子色散关系 我在vasp主页上下载了phonoy软件压缩包，只有几M，在linux系统下解压缩了，是不是就可以用了？ : Originally posted by xcid at
我在vasp主页上下载了phonoy软件压缩包，只有几M，在linux系统下解压缩了，是不是就可以用了？... vasp主页上有phonopy么？
需要用python编译 : Originally posted by iamikaruk at
vasp主页上有phonopy么？
需要用python编译... 之前想安装phonopy程序，但是总是有这样那样的问题，有没有简洁系统的安装方法 : Originally posted by iamikaruk at
vasp主页上有phonopy么？
需要用python编译... 我看过了，只有几个例子介绍。那个程序是不是要买啊？ : Originally posted by tt-0-8 at
之前想安装phonopy程序，但是总是有这样那样的问题，有没有简洁系统的安装方法... 我觉得phonopy的编译已经比较简单了，你遇到的问题是？ : Originally posted by xcid at
我看过了，只有几个例子介绍。那个程序是不是要买啊？... 免费的 : Originally posted by iamikaruk at
我觉得phonopy的编译已经比较简单了，你遇到的问题是？... 首先如果用原程序安装，我记得需要改很多东西，而我对这个东西又不在行，不知道哪些该改哪些不用改，貌似Ubuntu系统比较好装，但我用的是suse，网上的提示大都是针对Ubuntu系统，我按照提示来改总是会遇到问题
如果用虚拟的来安装又有几个必须的相关小的数据库找不到，总是卡在这些地方 : Originally posted by tt-0-8 at
首先如果用原程序安装，我记得需要改很多东西，而我对这个东西又不在行，不知道哪些该改哪些不用改，貌似Ubuntu系统比较好装，但我用的是suse，网上的提示大都是针对Ubuntu系统，我按照提示来改总是会遇到问题
如 ... 基本上不需要修改什么吧？ubuntu的确是比较好装一点，不过suse只要有那几个库，应该也是没有问题的。 : Originally posted by iamikaruk at
基本上不需要修改什么吧？ubuntu的确是比较好装一点，不过suse只要有那几个库，应该也是没有问题的。... 安装numpy所提示错误：
Traceback (most recent call last):
&&File "setup.py", line 3, in
& & import numpy
&&File "/root/Desktop/phonopy-1.2.1/numpy/__init__.py", line 127, in
ImportError: Error importing numpy: you should not try to import numpy from
& && &&& please exit the numpy source tree, and relaunch
& && &&&your python intepreter from there.
安装numpy提示：
Running from numpy source directory.non-existing path in 'numpy/distutils': 'site.cfg'
/bin/sh: svnversion: command not found
F2PY Version 2
blas_opt_info:
blas_mkl_info:
&&libraries mkl,vml,guide not found in /usr/local/lib64
&&libraries mkl,vml,guide not found in /usr/local/lib
&&libraries mkl,vml,guide not found in /usr/lib64
&&libraries mkl,vml,guide not found in /usr/lib
&&NOT AVAILABLE
atlas_blas_threads_info:
Setting PTATLAS=ATLAS
&&libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib64
&&libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib
&&libraries ptf77blas,ptcblas,atlas not found in /usr/lib64
&&libraries ptf77blas,ptcblas,atlas not found in /usr/lib
&&NOT AVAILABLE
atlas_blas_info:
&&libraries f77blas,cblas,atlas not found in /usr/local/lib64
&&libraries f77blas,cblas,atlas not found in /usr/local/lib
&&libraries f77blas,cblas,atlas not found in /usr/lib64
&&libraries f77blas,cblas,atlas not found in /usr/lib
&&NOT AVAILABLE
/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1414: UserWarning:
& & Atlas (http://math-atlas.sourceforge.net/) libraries not found.
& & Directories to search for the libraries can be specified in the
& & numpy/distutils/site.cfg file (section ) or by setting
& & the ATLAS environment variable.
&&warnings.warn(AtlasNotFoundError.__doc__)
blas_info:
&&libraries blas not found in /usr/local/lib64
&&libraries blas not found in /usr/local/lib
&&libraries blas not found in /usr/lib64
&&libraries blas not found in /usr/lib
&&NOT AVAILABLE
/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1423: UserWarning:
& & Blas (http://www.netlib.org/blas/) libraries not found.
& & Directories to search for the libraries can be specified in the
& & numpy/distutils/site.cfg file (section ) or by setting
& & the BLAS environment variable.
&&warnings.warn(BlasNotFoundError.__doc__)
blas_src_info:
&&NOT AVAILABLE
/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1426: UserWarning:
& & Blas (http://www.netlib.org/blas/) sources not found.
& & Directories to search for the sources can be specified in the
& & numpy/distutils/site.cfg file (section ) or by setting
& & the BLAS_SRC environment variable.
&&warnings.warn(BlasSrcNotFoundError.__doc__)
&&NOT AVAILABLE
/bin/sh: svnversion: command not found
lapack_opt_info:
lapack_mkl_info:
&&libraries mkl,vml,guide not found in /usr/local/lib64
&&libraries mkl,vml,guide not found in /usr/local/lib
&&libraries mkl,vml,guide not found in /usr/lib64
&&libraries mkl,vml,guide not found in /usr/lib
&&NOT AVAILABLE
&&NOT AVAILABLE
atlas_threads_info:
Setting PTATLAS=ATLAS
&&libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib64
&&libraries lapack_atlas not found in /usr/local/lib64
&&libraries ptf77blas,ptcblas,atlas not found in /usr/local/lib
&&libraries lapack_atlas not found in /usr/local/lib
&&libraries ptf77blas,ptcblas,atlas not found in /usr/lib64
&&libraries lapack_atlas not found in /usr/lib64
&&libraries ptf77blas,ptcblas,atlas not found in /usr/lib
&&libraries lapack_atlas not found in /usr/lib
numpy.distutils.system_info.atlas_threads_info
&&NOT AVAILABLE
atlas_info:
&&libraries f77blas,cblas,atlas not found in /usr/local/lib64
&&libraries lapack_atlas not found in /usr/local/lib64
&&libraries f77blas,cblas,atlas not found in /usr/local/lib
&&libraries lapack_atlas not found in /usr/local/lib
&&libraries f77blas,cblas,atlas not found in /usr/lib64
&&libraries lapack_atlas not found in /usr/lib64
&&libraries f77blas,cblas,atlas not found in /usr/lib
&&libraries lapack_atlas not found in /usr/lib
numpy.distutils.system_info.atlas_info
&&NOT AVAILABLE
/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1330: UserWarning:
& & Atlas (http://math-atlas.sourceforge.net/) libraries not found.
& & Directories to search for the libraries can be specified in the
& & numpy/distutils/site.cfg file (section ) or by setting
& & the ATLAS environment variable.
&&warnings.warn(AtlasNotFoundError.__doc__)
lapack_info:
&&libraries lapack not found in /usr/local/lib64
&&libraries lapack not found in /usr/local/lib
&&libraries lapack not found in /usr/lib64
&&libraries lapack not found in /usr/lib
&&NOT AVAILABLE
/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1341: UserWarning:
& & Lapack (http://www.netlib.org/lapack/) libraries not found.
& & Directories to search for the libraries can be specified in the
& & numpy/distutils/site.cfg file (section ) or by setting
& & the LAPACK environment variable.
&&warnings.warn(LapackNotFoundError.__doc__)
lapack_src_info:
&&NOT AVAILABLE
/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/system_info.py:1344: UserWarning:
& & Lapack (http://www.netlib.org/lapack/) sources not found.
& & Directories to search for the sources can be specified in the
& & numpy/distutils/site.cfg file (section ) or by setting
& & the LAPACK_SRC environment variable.
&&warnings.warn(LapackSrcNotFoundError.__doc__)
&&NOT AVAILABLE
running install
running build
running config_cc
unifing config_cc, config, build_clib, build_ext, build commands --compiler options
running config_fc
unifing config_fc, config, build_clib, build_ext, build commands --fcompiler options
running build_src
building py_modules sources
building library "npymath" sources
customize GnuFCompiler
Could not locate executable g77
Could not locate executable f77
customize IntelFCompiler
Found executable /bin/ifort
customize LaheyFCompiler
Could not locate executable lf95
customize PGroupFCompiler
Could not locate executable pgf90
Could not locate executable pgf77
customize AbsoftFCompiler
Could not locate executable f90
customize NAGFCompiler
Could not locate executable f95
customize VastFCompiler
customize CompaqFCompiler
Could not locate executable fort
customize IntelItaniumFCompiler
customize IntelEM64TFCompiler
customize IntelEM64TFCompiler
customize IntelEM64TFCompiler using config
C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC
compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c'
gcc: _configtest.c
gcc -pthread _configtest.o -o _configtest
removing: _configtest.c _configtest.o _configtest
C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC
compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c'
gcc: _configtest.c
_configtest.c:1: 警告：与内建函数‘exp’类型冲突
gcc -pthread _configtest.o -o _configtest
_configtest.o: In function `main':
/root/Desktop/phonopy/numpy-1.6.1/_configtest.c:6: undefined reference to `exp'
collect2: ld 返回 1
_configtest.o: In function `main':
/root/Desktop/phonopy/numpy-1.6.1/_configtest.c:6: undefined reference to `exp'
collect2: ld 返回 1
removing: _configtest.c _configtest.o
C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC
compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c'
gcc: _configtest.c
_configtest.c:1: 警告：与内建函数‘exp’类型冲突
gcc -pthread _configtest.o -lm -o _configtest
removing: _configtest.c _configtest.o _configtest
conv_template:> build/src.linux-x86_64-2.6/numpy/core/src/npymath/npy_math.c
conv_template:> build/src.linux-x86_64-2.6/numpy/core/src/npymath/ieee754.c
conv_template:> build/src.linux-x86_64-2.6/numpy/core/src/npymath/npy_math_complex.c
building extension "numpy.core._sort" sources
Generating build/src.linux-x86_64-2.6/numpy/core/include/numpy/config.h
C compiler: gcc -pthread -fno-strict-aliasing -DNDEBUG -fmessage-length=0 -O2 -Wall -D_FORTIFY_SOURCE=2 -fstack-protector -funwind-tables -fasynchronous-unwind-tables -g -fwrapv -fPIC
compile options: '-Inumpy/core/src/private -Inumpy/core/src -Inumpy/core -Inumpy/core/src/npymath -Inumpy/core/src/multiarray -Inumpy/core/src/umath -Inumpy/core/include -I/usr/include/python2.6 -c'
gcc: _configtest.c
_configtest.c:1:20: 错误：Python.h：没有那个文件或目录
_configtest.c:1:20: 错误：Python.h：没有那个文件或目录
removing: _configtest.c _configtest.o
Traceback (most recent call last):
&&File "setup.py", line 196, in
& & setup_package()
&&File "setup.py", line 189, in setup_package
& & configuration=configuration )
&&File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/core.py", line 186, in setup
& & return old_setup(**new_attr)
&&File "/usr/lib64/python2.6/distutils/core.py", line 152, in setup
& & dist.run_commands()
&&File "/usr/lib64/python2.6/distutils/dist.py", line 975, in run_commands
& & self.run_command(cmd)
&&File "/usr/lib64/python2.6/distutils/dist.py", line 995, in run_command
& & cmd_obj.run()
&&File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/install.py", line 55, in run
& & r = old_install.run(self)
&&File "/usr/lib64/python2.6/distutils/command/install.py", line 582, in run
& & self.run_command('build')
&&File "/usr/lib64/python2.6/distutils/cmd.py", line 333, in run_command
& & self.distribution.run_command(command)
&&File "/usr/lib64/python2.6/distutils/dist.py", line 995, in run_command
& & cmd_obj.run()
&&File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build.py", line 37, in run
& & old_build.run(self)
&&File "/usr/lib64/python2.6/distutils/command/build.py", line 134, in run
& & self.run_command(cmd_name)
&&File "/usr/lib64/python2.6/distutils/cmd.py", line 333, in run_command
& & self.distribution.run_command(command)
&&File "/usr/lib64/python2.6/distutils/dist.py", line 995, in run_command
& & cmd_obj.run()
&&File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 152, in run
& & self.build_sources()
&&File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 169, in build_sources
& & self.build_extension_sources(ext)
&&File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 328, in build_extension_sources
& & sources = self.generate_sources(sources, ext)
&&File "/root/Desktop/phonopy/numpy-1.6.1/numpy/distutils/command/build_src.py", line 385, in generate_sources
& & source = func(extension, build_dir)
&&File "numpy/core/setup.py", line 410, in generate_config_h
& & moredefs, ignored = cocache.check_types(config_cmd, ext, build_dir)
&&File "numpy/core/setup.py", line 41, in check_types
& & out = check_types(*a, **kw)
&&File "numpy/core/setup.py", line 271, in check_types
& & "Cannot compile 'Python.h'. Perhaps you need to "\
SystemError: Cannot compile 'Python.h'. Perhaps you need to install python-dev|python-devel. : Originally posted by tt-0-8 at
安装numpy所提示错误：
Traceback (most recent call last):
&&File &setup.py&, line 3, in &module&
& & import numpy
&&File &/root/Desktop/phonopy-1.2.1/numpy/__init__.py&, ... BLAS和LAPACK库没有装，先用yum装上 我在VASP主页的帮助文件上用下面指令在虚拟机Ubantu系统上运行，怎么下载不下来呀？
% sudo apt-get install python-dev python-numpy \
&&python-matplotlib python-tk python-lxml python-yaml : Originally posted by iamikaruk at
BLAS和LAPACK库没有装，先用yum装上... 你好，请问我们组计算机有个大的服务器，服务器上有主机，还有三台台式机通过内部网连到服务器上，那么请问那个phonoy程序是不是应该装在服务器的主机上，可是主机有没有联网，怎么装呀？ : Originally posted by xcid at
你好，请问我们组计算机有个大的服务器，服务器上有主机，还有三台台式机通过内部网连到服务器上，那么请问那个phonoy程序是不是应该装在服务器的主机上，可是主机有没有联网，怎么装呀？... phonopy是个处理程序，你完全不用把它装到大服务器上。你随便找一个台式机装个ubuntu就行了。
var cpro_id = 'u1216994';
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