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zhjh888888银虫 (小有名气)
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[交流]
【求助】如何用gcc编译dos-procar.f来处理VASP计算得到的procar
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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://muchong.com/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。谢谢！ 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 ............................................................................................................... [ Last edited by zhjh888888 on 2010-3-31 at 17:25 ] |
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lono75
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2楼2010-03-31 17:34:09
zhjh888888
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3楼2010-03-31 19:39:08
zhjh888888
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> 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) 1 Error: Unclassifiable statement at (1) In file dos-procar.f:127 107 format(3x,4f7.3) 1 Error: Bad continuation line at (1) In file dos-procar.f:127 107 format(3x,4f7.3) 1 Error: Unclassifiable statement at (1) In file dos-procar.f:134 do k = 1,nk-1 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:148 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:189 9000 continue 1 Error: End of nonblock DO statement at (1) is interwoven with another DO loop In file dos-procar.f:192 end 1 Error: END DO statement expected at (1) Error: Unexpected end of file in 'dos-procar.f' 请问运行 gcc -o dos-procar.x dos-procar.f 后，出现了以上错误是什么原因？谢谢 |
4楼2010-03-31 19:40:51
lono75
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aylayl08(金币+1):谢谢提示 2010-03-31 20:37
aylayl08(金币+1):谢谢提示 2010-03-31 20:37
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安装f77 http://rpm.pbone.net/index.php3 [ Last edited by lono75 on 2010-3-31 at 20:27 ] |
5楼2010-03-31 20:25:59
