瀹炰緥
1
濡備綍鐢?/p>
gcc
缂栬瘧
dos-procar.f
鏉ュ鐞?/p>
VASP
璁＄畻寰楀埌鐨?/p>
procar
濡傞锛?/p>
VASP
璁＄畻
pdos
锛屽惈
d
鐢靛瓙鍒嗚锛屾兂鍦ㄧ敓鎴愮殑
PROCAR
涓彁鍙栨暟鎹紝鐒跺悗鐢诲浘锛屾嵁
璇?/p>
dos-procar
.f
锛?/p>
http://emuch.net/bbs/attachment.php?aid=407340
锛?/p>
鍙互鍋氬埌銆?/p>
璇烽棶濡備綍
缂栬瘧
dos-procar
.f
锛熸垜鐨?/p>
linux
娌℃湁
ifort
锛岃�屾湁
gcc
銆備互涓嬫槸鎴戠殑
PROCAR
鏂囦欢鐨勪竴閮ㄥ垎锛?/p>
PROCAR lm decomposed + phase factor
# of k-points:
63
# of bands: 184
# of ions:
48
k-point
1 :
0.00000000 0.00000000 0.00000000
weight = 0.00165289
band
1 # energy
-0.44451898 # occ.
2.00000000
ion
s
py
pz
px
dxy
dyz
dz2
dxz
dx2
tot
1
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
2
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
3
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
4
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
5
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
6
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
7
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
8
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
9
0.017
0.000
0.000
0.000
0.000
0.000
0.000
0.000
0.002
0.018
...............................................................................................................
edited by zhjh888888
z> which f77
which:
no
f77
in
(/shared_scratch/pgi.714/linux86-64/7.1-4/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-procar
.x dos-procar
.f
In file dos-procar
.f:1
implicit real*8(a-h,o-z)
1
Error: Non-numeric character in statement label at (1)
In file dos-procar
.f:1
implicit real*8(a-h,o-z)