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实例1
如何用gcc编译dos-procar.f来处理VASP计算得到的procar
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-procar.f（http://emuch.net/bbs/attachment.php?aid=407340）可以做到。请问如何编译dos-procar.f？我的linux没有ifort，而有gcc。以下是我的PROCAR文件的一部分： 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)
1
Error: Unclassifiable statement at (1) In file dos-procar.f:110
1000 continue 1
Error: Bad continuation line at (1) In file dos-procar.f:110
1000 continue 1
Error: Unclassifiable statement at (1) In file dos-procar.f:113
do k = 1, nk 1 In file dos-procar.f:90
2
Error: Variable 'k' at (1) cannot be redefined inside loop beginning at (2) In file dos-procar.f:117
do k = 1,nk 1 In file dos-procar.f:90
2
Error: Variable 'k' at (1) cannot be redefined inside loop beginning at (2) In file dos-procar.f:121
101 format(10x,f9.5) 1
Error: Bad continuation line at (1) In file dos-procar.f:121
101 format(10x,f9.5) 1
Error: Unclassifiable statement at (1) In file dos-procar.f:122
102 format(f10.5) 1
Error: Bad continuation line at (1) In file dos-procar.f:122
102 format(f10.5) 1
Error: Unclassifiable statement at (1) In file dos-procar.f:123
103 format(20a4) 1
Error: Bad continuation line at (1) In file dos-procar.f:123
103 format(20a4) 1
Error: Unclassifiable statement at (1) In file dos-procar.f:124
104 format(16x,i3,20x,i5,19x,i4) 1
Error: Bad continuation line at (1) In file dos-procar.f:124
104 format(16x,i3,20x,i5,19x,i4) 1
Error: Unclassifiable statement at (1) In file dos-procar.f:125
105 format(10x,i3,5x,3f11.8,13x,f11.8) 1
Error: Bad continuation line at (1) In file dos-procar.f:125
105 format(10x,i3,5x,3f11.8,13x,f11.8) 1
Error: Unclassifiable statement at (1) In file dos-procar.f:126
106 format(4x,i4,9x,f14.8,7x,f12.8) 1
Error: Bad continuation line at (1) In file dos-procar.f:126
106 format(4x,i4,9x,f14.8,7x,f12.8)