应《网络安全法》要求，自2017年10月1日起，未进行实名认证将不得使用互联网跟帖服务。为保障您的帐号能够正常使用，请尽快对帐号进行手机号验证，感谢您的理解与支持！

24小时热门版块排行榜    

小木虫论坛-学术科研互动平台 » 计算模拟区 » 第一性原理 » Abinit » Abinit网站中最新的PAW赝势库如何处理
51/1返回列表
查看: 2846  |  回复: 12
只看楼主 @他人 存档 新回复提醒 (忽略) 收藏    在APP中查看
当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

lidx123

木虫 (小有名气)

[求助] Abinit网站中最新的PAW赝势库如何处理 已有1人参与

请问Abinit网站中最新的PAW赝势库，下载下来的赝势的格式为.xml，怎么将其转化为可用于计算的格式？

Abinit网站中最新的PAW赝势库如何处理
C{RK%2U0@V79P]}FPTY$6]7.png
回复此楼

» 猜你喜欢

» 本主题相关价值贴推荐，对您同样有帮助:
1楼 2014-10-07 17:26:15
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

lidx123

木虫 (小有名气)
引用回帖:
6楼: Originally posted by KalaShayminS at 2014-10-08 23:16:02
参见程序自己的说明，configure的时候加上选项
--with-dft-flavor=libxc...

已经下载了libxc
# ./configure --with-dft-flavor=libxc
#make
#make install
但是在# ./configure --with-dft-flavor=libxc时，出现configure: WARNING: unrecognized options: --with-dft-flavor
接下来的make,出现：
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
接着make install时，出现错误
administrator@ubuntu:~/lidx/libxc-2.0.1$ sudo make install
[sudo] password for administrator:
Making install in build
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1/build'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1/build'
make[2]: Nothing to be done for `install-exec-am'.
/bin/mkdir -p '/opt/etsf/lib/pkgconfig'
/usr/bin/install -c -m 644 libxc.pc '/opt/etsf/lib/pkgconfig'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/build'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/build'
Making install in src
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1/src'
make  install-am
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1/src'
make[3]: Entering directory `/home/administrator/lidx/libxc-2.0.1/src'
/bin/mkdir -p '/opt/etsf/lib'
/bin/bash ../libtool   --mode=install /usr/bin/install -c   libxc.la '/opt/etsf/lib'
libtool: install: /usr/bin/install -c .libs/libxc.lai /opt/etsf/lib/libxc.la
libtool: install: /usr/bin/install -c .libs/libxc.a /opt/etsf/lib/libxc.a
libtool: install: chmod 644 /opt/etsf/lib/libxc.a
libtool: install: ranlib /opt/etsf/lib/libxc.a
libtool: finish: PATH="/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/sbin" ldconfig -n /opt/etsf/lib
----------------------------------------------------------------------
Libraries have been installed in:
   /opt/etsf/lib

If you ever happen to want to link against installed libraries
in a given directory, LIBDIR, you must either use libtool, and
specify the full pathname of the library, or use the `-LLIBDIR'
flag during linking and do at least one of the following:
   - add LIBDIR to the `LD_LIBRARY_PATH' environment variable
     during execution
   - add LIBDIR to the `LD_RUN_PATH' environment variable
     during linking
   - use the `-Wl,-rpath -Wl,LIBDIR' linker flag
   - have your system administrator add LIBDIR to `/etc/ld.so.conf'

See any operating system documentation about shared libraries for
more information, such as the ld(1) and ld.so(8) manual pages.
----------------------------------------------------------------------
/bin/mkdir -p '/opt/etsf/include'
/usr/bin/install -c -m 644 xc.h xc_config.h '/opt/etsf/include'
/bin/mkdir -p '/opt/etsf/include'
/usr/bin/install -c -m 644 xc_funcs.h libxc_funcs_m.mod xc_f90_lib_m.mod xc_f90_types_m.mod '/opt/etsf/include'
make[3]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/src'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/src'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/src'
Making install in testsuite
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[2]: Nothing to be done for `install-exec-am'.
make[2]: Nothing to be done for `install-data-am'.
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1/testsuite'
make[1]: Entering directory `/home/administrator/lidx/libxc-2.0.1'
make[2]: Entering directory `/home/administrator/lidx/libxc-2.0.1'
make[2]: Nothing to be done for `install-exec-am'.
/bin/mkdir -p '/opt/etsf/include'
/usr/bin/install -c -m 644 xc_version.h '/opt/etsf/include'
make[2]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
make[1]: Leaving directory `/home/administrator/lidx/libxc-2.0.1'
administrator@ubuntu:~/lidx/libxc-2.0.1$
赞一下 回复此楼
7楼2014-10-08 23:43:51
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 13 个回答

KalaShayminS

铁杆木虫 (著名写手)

【答案】应助回帖

★ ★ ★
感谢参与，应助指数 +1
lidx123: 金币+3, ★★★很有帮助, 谢谢，试一下 2014-10-08 13:27:55
旧版的ABINIT不支持，得用AtomPAW提供的，新版直接用就行。
赞一下 回复此楼
2楼2014-10-07 19:45:52
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

lidx123

木虫 (小有名气)
引用回帖:
2楼: Originally posted by KalaShayminS at 2014-10-07 19:45:52
旧版的ABINIT不支持，得用AtomPAW提供的，新版直接用就行。

但是我试着装了最新版的7.8.2
结果计算时出现：
administrator@ubuntu:~/lidx/js123$ abinit < tpaw.files > tmp-log

--- !ERROR
message: |
    Cannot use LibXC functional because ABINIT is not compiled with LibXC !
src_file: m_pawpsp.F90
src_line: 4712
...
这是怎么回事？
赞一下 回复此楼
3楼2014-10-08 22:03:53
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖

KalaShayminS

铁杆木虫 (著名写手)

【答案】应助回帖

引用回帖:
3楼: Originally posted by lidx123 at 2014-10-08 22:03:53
但是我试着装了最新版的7.8.2
结果计算时出现：
administrator@ubuntu:~/lidx/js123$ abinit < tpaw.files > tmp-log

--- !ERROR
message: |
    Cannot use LibXC functional because ABINIT is not ...

编译ABINIT的时候要包括libxc。
赞一下 回复此楼
4楼2014-10-08 22:25:35
已阅   回复此楼   关注TA 给TA发消息 送TA红花 TA的回帖
查看全部 13 个回答
普通表情 龙 兔 虎 猫
信息提示
关闭
请填处理意见
关闭