VASP-dos psocarf.doc

VASP-dos_psocarf实例1
编译dos-
如题,VASP计算pdos,含d电子分裂,想在生成的PROCAR中提取数据,然后画图,据说dos-(/bbs/?aid=407340)可以做到。请问如何编译dos-?我的linux没有ifort,。以下是我的PROCAR文件的一部分:
PROCAR lm posed + phase factor
# of k-points: 63 # of bands: 184 # of ions: 48
k-point 1 : weight =
band 1 # energy - # occ.
ion s py pz px dxy dyz dz2 dxz dx2 tot
1
2
3
4
5
6
7
8
9
...............................................................................................................
edited by zhjh888888 z> which f77
which: no f77 in (/shared_scratch/-64/-4/bin/:/home_n22/xqdai2/bin:/usr/local/bin:/usr/bin:/usr/X11R6/bin:/bin:/usr/games:/opt/gnome/bin:/opt/kde3/bin:/usr/lib/mit/bin:/usr/lib/mit/sbin:/usr/local/maui/sbin:/usr/local/maui/bin)
on > gcc -o dos- dos-
In file dos-:1
implicit real*8(a-h,o-z)
1
Error: Non-numeric character in statement label at (1)
In file dos-:1
implicit real*8(a-h,o-z)
1
Error: Unclassifiable statement at (1)
In file dos-:110
1000 continue
1
Error: Bad continuation line at (1)
In file dos-:110
1000 continue
1
Error: Unclassifiable statement at (1)
In file dos-:113
do k = 1, nk
1
In file dos-:90

2
Error: Variable 'k' at (1) cannot be redefined inside loop beginning at (2)
In file dos-:117
do k = 1,n