[交流] 【分享】PWscf 4.3正式版发布已有8人参与

case $ibrav  in

0)   echo "You should know about the symmetry of a system you study"
     exit ;;
1)   cp $QHA_DIR/tetrahedra/ttrinp_sc ./ttrinp  ;;
2)   cp $QHA_DIR/tetrahedra/ttrinp_fcc ./ttrinp ;;
3)   cp $QHA_DIR/tetrahedra/ttrinp_bcc ./ttrinp ;;
4)   c2a1=`head -1 $FC_file | cut -c 36-44`
     c2a=`echo "scale=8;$c2a1/2" | bc -l`
     sed 's/X/'$c2a'/g' $QHA_DIR/tetrahedra/ttrinp_hcp > ./ttrinp ;;
5)   echo "Trigonal R: not implemented yet"
     exit ;;
6)   c2a1=`head -1 $FC_file | cut -c 36-44`
     c2a=`echo "scale=8;$c2a1/2" | bc -l`
     echo $c2a
     sed 's/X/'$c2a'/g' $QHA_DIR/tetrahedra/ttrinp_stetra > ./ttrinp ;;
7)   echo "Running script instruction:"
     echo "See instructions in $QHA_DIR/tetrahedra/ttrinp_bct file to setup tetrahedra vertecies for c/a<1"
     echo "Then comment exit line by #"
     echo "And uncomment the next line"
     exit;;
#    cp $QHA_DIR/tetrahedra/ttrinp_bct ./ttrinp ;;
8)   b2a1=`head -1 $FC_file | cut -c 25-33`
     c2a1=`head -1 $FC_file | cut -c 36-44`
     b2a=`echo "scale=8;$b2a1/2" |bc -l`
     c2a=`echo "scale=8;$c2a1/2" |bc -l`
     sed 's/YY/'$b2a'/g' $QHA_DIR/tetrahedra/ttrinp_ortho_simple > ttrinp1
     sed 's/ZZ/'$c2a'/g' ttrinp1 > ./ttrinp
     rm -f ttrinp1;;
9)   echo "Orthorhombic base centered: not implemented yet"
     exit ;;
10)  echo "Orthorhombic face centered: not implemented yet"
     exit ;;
11)  echo "Orthorhombic body centered: not implemented yet"
     exit ;;
12)  echo "Monoclinic P: not implemented yet"
     exit ;;
13)  echo "Monoclinic base centered: not implemented yet"
     exit ;;
14)  echo "Triclinic: not implemented yet"
     exit ;;
esac

Originally posted by souledge at 2011-04-02 00:51:52:
顺便，有人用过PLUMED么？看了一下说明，是基于分子动力学的自由能计算插件，一般是依附于分子动力学模拟软件，比如LAMMPS的，但是同时PLUMED也支持从pw.x中进行从头算的分子动力学模拟求自由能。
如果是用分子动 ...

Originally posted by goldenfisher at 2011-04-02 21:09:21:
今天受到了Paolo在mailist里面的信，给大家看看，了解一下新功能。Paolo私下告诉我下一步Pwscf发展的重点就是分子动力学，到时候会把最近的分子动力学进展比如langevin molecular dynamics加进去。
Version 4.3  ...

Originally posted by souledge at 2011-04-02 22:39:20:
哦？重点转到Ab-initio MD么？MD就是另一套理论体系了，好处是可以算更多的宏观量，缺点是看起来很玄乎的数据少了……哈哈~
看来QE有像MS、MedeA那样搞成综合软件的趋势比较重了~

Originally posted by goldenfisher at 2011-04-03 21:33:21:
那倒不是，既然动力学都是基于DFT做的，其实不需要额外多做什么工作。不像MS，那都是很多软件合在一起的。
MD现在需求也很紧迫啊，随着研究的深入，MD肯定会成为关注的重点。

Originally posted by souledge at 2011-04-03 23:45:06:
不过似乎MD更耗时间吧，动不动的几百步一折腾……
这几天看到实验室一个快毕业的师兄，用MedeA（D版，只能在XP下支持单核运行……）计算热力学数据，居然只拟合了EOS，然后计算了总能，再加两个不知道从哪儿来 ...