[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 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 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 goldenfisher at 2011-04-04 12:50:59:
从声子出发只是其中一条路，而且涉及到准简谐近似的限制。从分子动力学出发不一样，可以得到很多很多热力学性质。MD却是耗时，要不然也不会发展更加优化高效的方法了。这些都是相对的，涉及到热力学平衡的问题， ...

Originally posted by goldenfisher at 2011-04-04 21:42:06:
注意一个词：简谐近似，你就可以明白所有的道理了

Originally posted by zzy870720z at 2011-04-06 00:09:00:
我听说过，身边有个同学做过一些，发现对氢键的系统不是特别好，呵呵
最近用不上，也没研究，就是提个观点，大家交流交流