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[转载]计算结果的图形化处理-从p4vasp谈起
hnuhjf 2020-1-8 17:15
转载自 http://blog.sciencenet.cn/blog-567091-735866.html 关注： 1） Bader电荷的计算流程及图形化处理； 2） COOP及COHP的计算流程及图形化处理； 3） ELF的计算流程及图形化处理 题记： 工具始终是工具；但要用时，知道去哪里找到合适工具，知道工具怎么用。工具也有与时俱进，这样才可以事半功倍。 http://www.p4vasp.at/index.php/documentation/4-exploring-density-of-states-dos-and-band-structure 网络问答：P4VASP 不知道，不会用gnuplot, 用P4VASP最好的后续处理工具就是xmgrace，用P4VASP输出.agr文件，修改起来非常方便，就是xmgrace不好学。有兴趣的话到P4VASP的论坛上看看吧。 QQQ::: 首先是DOS BAND的计算过程，我就不说了这个网上绝对有一大堆。 所有的计算完之后，就该用到P4VASP这个软件了 (1)把你服务器上的计算结果传到本地电脑上面（这里的计算结果指的是你算能带、态密度的最后一步结果，注意要把整个计算文件夹传过来） （2）运行p4vasp.bat文件，然后点file | load system ，选择你刚才传过来的那个文件夹，然后选中里面的.xml文件 （3）选择菜单栏里面的Electronic | DOS + BANDS 你就可以看到态密度和能带了，里面还有很多其他功能，比如说结构（structure），STM，收敛状况等等，这个需要自己摸索。我想摸索一个新软件的用法对于学计算化学的同学应该不是很难。 （4）最后就是怎么到处结果了，在DOS图左上角有个graph，点这个选择export| 导出你需要的格式。一般我不会直接用它生成的图，我都是导成data格式，然后再origin或其他专业画图软件中画图。 就这么多吧，祝各位好运！ QQQQ::: 能带的计算需要首先确定对称性，再把高对称性的点的能级连接起来形成路径（PATH）。 能带计算分为两步： （1）首先确定素晶胞，确定对称性，进行高精度单点计算， （2）确定能带的路径，进行非自洽场计算，得到沿能带路径的能级， （3）绘出能级的连线图即为能带图。 如果计算有困难，参见在线VASP工具箱， http://www.scicloud.co/model/vasp 使用ACONVASP确定计算路径。 网络问答2：V ASP分隔DOS的工具 http://emuch.net/html/201301/5393208.html 各位虫友： 想请教大家我们在计算完DOS后，采用split_dos和vp脚本可以分离TDOS得到DOS0，DOS1，DOS2，DOS3，。。。。DOS108等。其中DOS0为体系的总态密度，而DOS1到DOS108分别为体系108个原子的PDOS。 问题：假如我想得到体系（GaN体系）的所有Ga原子的总态密度，还有所有Ga的p态DOS的和，同理对N也是如此，我该如何进行操作啊，是否有专门的脚本，因为我采用笨方法（每个原子的文件打开然后在Excel里面求和）实在让人烦恼，并且又不知道一定加对了，因为太多。最好能像Catesp那里就好了，想看哪个就看哪个？谢谢各位朋友！！！ QQ::::: 使用p4vasp作图后可以导出某类原子的某个轨道的数据，或者自己写个程序读取DOS也可以。 QQ::: google一下vtst，有各种你想用的程序 网络问答1： 怎么根据PROCAR作DOS和PDOS图 http://emuch.net/html/200811/1075049.html 大家好，计算DOS时得到PROCAR，准备学习画DOS和PDOS，共126个K点，每个K点100 bands，用lev00处理时提示缺少PROCAR或PROCAR错误，用p4vasp也打不开，请帮我看看，谢谢 PROCAR new format # of k-points: 126 # of bands: 100 # of ions: 24 k-point 1 : 0.04166667 0.04166667 0.04166667 weight = 0.00462963 band 1 # energy -29.57997136 # occ. 2.00000000 ion s p d f tot 1 0.233 0.000 0.000 0.000 0.233 2 0.233 0.000 0.000 0.000 0.233 3 0.233 0.000 0.000 0.000 0.233 4 0.233 0.000 0.000 0.000 0.233 5 0.000 0.000 0.000 0.000 0.000 6 0.000 0.000 0.000 0.000 0.000 7 0.000 0.000 0.000 0.000 0.000 8 0.000 0.000 0.000 0.000 0.000 9 0.000 0.000 0.000 0.000 0.000 10 0.000 0.000 0.000 0.000 0.000 11 0.000 0.000 0.000 0.000 0.000 12 0.000 0.000 0.000 0.000 0.000 13 0.000 0.000 0.000 0.000 0.000 14 0.000 0.000 0.000 0.000 0.000 15 0.000 0.000 0.000 0.000 0.000 16 0.000 0.000 0.000 0.000 0.000 17 0.000 0.000 0.000 0.000 0.000 18 0.000 0.000 0.000 0.000 0.000 19 0.000 0.000 0.000 0.000 0.000 20 0.000 0.000 0.000 0.000 0.000 21 0.000 0.000 0.000 0.000 0.000 22 0.000 0.000 0.000 0.000 0.000 23 0.000 0.000 0.000 0.000 0.000 24 0.000 0.000 0.000 0.000 0.000 tot 0.937 0.001 0.000 0.000 0.938 这是其中一部分，下面还有band2-100，接着就是k-points2-126，很长的文件 不知道大家都怎么处理DOS？学习VASP时间不长，还希望虫友们指点 Q:::::我使用DOSCAR处理的，应该和PROCAR是一起出来的结果，里面很多列数据，第一列是能量，后面对应s, p_y, p_z, p_x, d_xy, d_yz, d_z2, d_xz, d_x2-y2轨道（VASP出来的结果应该顺序都是一样的）。数据上下顺序对应POSCAR里面的原子顺序 lev00是处理电荷密度的，p4vasp我只用来打开过POSCAR，没试过PROCAR，可能不支持这种类型吧~ Q:::: 网上不是用vasp的一些tools吗，里面就有一个分析PROCAR的文件，文件名是dos-procar.f，你现将这个文件编译一下，然后就运行这个文件，他会提示你要干什么，运行完后，就可以得到totdos。dat 和ldos。dat，接着用origin等画图就可以了。 附 周期表中各元素基态性质的计算 http://emuch.net/html/201204/4380435.html 附-网络转载2： http://emuch.net/taotie/16083.html 第一性原理计算辅助工具 附-网络转载1： http://www.kaixin001.com/repaste/34386572_794035200.htm *3.VASP的数据处理软件 （1）P4VASP（http://cms.mpi.univie.ac.at/odubay/p4vasp_site）： 强烈推荐。功能很完善，前些天推出了Win版，但是我安装后老出错， 最好是装在Linux下。对于向我这样对Linux一窍不通的朋友，最好 装SUSE Linux，这样可以省去很多相关软件包的安装：） （2）VASP Data Viewer(vaspview.sourceforge.net)： ELFCAR的可视化软件，但是不够专业。有win版，块头很小。 （3）OPENDX（www.opendx.org）： 可以画出很漂亮的charge density pictures。比（2）强多了可惜 我一直不会用：（ 哪位能教教我？3X！ （4）VENUS（homepage.mac.com/fujioizumi/visualization/VENUS.html）： 3D Visualization System VENUS。这个比较容易上手，不仅支持VASP， 还支持Gaussian, GAMESS, SCAT, WIEN2k，ABINIT。有win版本。 （5）AtomEye(164.107.79.177/Archive/Graphics/A/)： 也是很有用的工具。也对GAUSSIAN支持。呵呵，但是我还没怎么用过。 有win版本。 *4.VASP的tips和其它相关的小程序 http://www.fyslab.hut.fi/~job/ http://theory.cm.utexas.edu/vtsttools/index.php http://cms.mpi.univie.ac.at/mgajdos/programming/programming.php http://cst-www.nrl.navy.mil/~erwin/vasptips/ 呵呵，google能搜出一堆~~~ *5.相关论坛及网站 （0）VASP官方网站：http://cms.mpi.univie.ac.at/vasp/ （1）P4VASP: http://cms.mpi.univie.ac.at/odubay/p4vasp_site/ 里面有个非官方的VASP论坛。 （2）大话西游：http://wforum.zixia.net/board.php?name=Gaussian 有很多的关于VASP的讨论。很有价值。 （3）量子化学网（www.quantumchemistry.net） 新开的一个网站，也有不少VASP的东东 （4）http://storage.bsc.ustc.edu.cn/LeoBBS/cgi-bin/ 呵呵，本论坛不也能找到很多好东东么？
个人分类: 可视化处理|3916 次阅读|0 个评论
Unpacking *.tgz files command
gcshan 2014-3-7 20:33
Unpacking .tgz files command The syntax is as follows: tar zxvf fileNameHere.tgz tar -xvf fileNameHere.tgz Or try the geeky bash pipe based syntax: gunzip -c fileNameHere.tgz | tar xvf - Examples In this example, unpack a file called backups.tgz, enter: tar zxvf backups.tgz OR gunzip -c p4vasp-3.0.29.tgz | tar xvf - Sample outputs: 4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/big5_emacs.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/jisx0201.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/iso8859_6.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/koi8_c.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/iso8859_4.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/iso8859_13.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/iso8859_2.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/iso8859_9e.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/georgian_ps.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/jisx0208.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/ucs2be.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/tcvn.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/koi8_r.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/georgian_academy.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/iso8859_1.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/iso8859_10.h p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/lcUniConv/COPYRIGHT p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/test2.c p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/keysym2Ucs.c p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/COPYING p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/utf8Utils.c p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/ucs2fontmap.c p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/stamp-h.in p4vasp-0.3.29/ext/fltk-1.3.0/src/xutf8/fl_wcwidth.c p4vasp-0.3.29/ext/fltk-1.3.0/src/flstring.c p4vasp-0.3.29/ext/fltk-1.3.0/src/scandir_win32.c p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_encoding_mac_roman.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_color_win32.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/makefile.wat p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_mac.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Choice.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/gl_start.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_XPM_Image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_images_core.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_rounded_box.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_call_main.c p4vasp-0.3.29/ext/fltk-1.3.0/src/slowarrow.h p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Window_hotspot.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_dnd_x.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_overlay_visual.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_font_x.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_utf8.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/freeglut_teapot.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Native_File_Chooser_common.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_File_Chooser.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Single_Window.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Menu_.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_cmap.h p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_PNM_Image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_scroll_area.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Overlay_Window.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/screen_xywh.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Native_File_Chooser_WIN32.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/filename_expand.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_cocoa.mm p4vasp-0.3.29/ext/fltk-1.3.0/src/forms_timer.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Help_View.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_line_style.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Tree_Item_Array.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Table.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Group.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_get_key_win32.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_JPEG_Image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/tile.xpm p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_set_fonts.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/d1_mask.xbm p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Slider.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_cursor.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Help_Dialog_Dox.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Menu_global.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Native_File_Chooser_FLTK.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/filename_isdir.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_file_dir.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Native_File_Chooser_MAC.mm p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_draw_image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_plastic.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_color_mac.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_encoding_latin1.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/forms_free.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_set_fonts_mac.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Input_.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_File_Chooser2.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Tooltip.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Wizard.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Scroll.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Paged_Device.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Help_Dialog.fl p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_read_image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_BMP_Image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Return_Button.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Progress.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_File_Icon2.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_PNG_Image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_get_key.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/ew_mask.xbm p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Counter.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_draw.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Help_Dialog.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_ask.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/flstring.h p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_boxtype.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Window_fullscreen.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/glut_compatability.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Table_Row.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Pixmap.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_show_colormap.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/scandir.c p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_dnd_win32.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/dump_compose.c p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_font_xft.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/freeglut_stroke_roman.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/filename_setext.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Check_Button.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_set_fonts_xft.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_GIF_Image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_File_Icon.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Button.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Gl_Device_Plugin.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_x.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/fl_labeltype.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_XBM_Image.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_grab.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/filename_list.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/Fl_Valuator.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/freeglut_geometry.cxx p4vasp-0.3.29/ext/fltk-1.3.0/src/vsnprintf.c 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p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/symbol-10.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/symbol-12.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-18.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-8.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-bold-8.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-18.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-14.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-10.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-10.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-12.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-24.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-8.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-24.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-bold-12.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-8.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-bold-24.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/symbol-8.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-12.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-8.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/symbol-14.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-bold-12.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-8.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/symbol-24.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/symbol-12.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-14.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-14.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-bold-14.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-bold-24.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-24.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-12.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-bold-14.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-18.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-24.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-bold-14.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-8.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-bold-10.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-bold-18.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-10.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/helvetica-bold-24.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-bold-24.pil p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/courier-12.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-bold-18.png p4vasp-0.3.29/lib/p4vasp/piddle/pilfonts/times-14.pil p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTK2p4/ p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTK2p4/core.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTK2p4/tests.py_ p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTK2p4/__init__.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTK2p4/__init__.pyc p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTK2p4/core.pyc p4vasp-0.3.29/lib/p4vasp/piddle/polyfunc.py p4vasp-0.3.29/lib/p4vasp/piddle/pagesizes.py p4vasp-0.3.29/lib/p4vasp/piddle/stringformat.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleWxDc.py p4vasp-0.3.29/lib/p4vasp/piddle/aigen.py p4vasp-0.3.29/lib/p4vasp/piddle/discipline.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleTK2/ p4vasp-0.3.29/lib/p4vasp/piddle/piddleTK2/__init__.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleTK2/piddleTK.py p4vasp-0.3.29/lib/p4vasp/piddle/__init__.py p4vasp-0.3.29/lib/p4vasp/piddle/piddlePSmetrics.py p4vasp-0.3.29/lib/p4vasp/piddle/__init__.pyc p4vasp-0.3.29/lib/p4vasp/piddle/piddlePS.py p4vasp-0.3.29/lib/p4vasp/piddle/piddlePIL.py p4vasp-0.3.29/lib/p4vasp/piddle/piddle.pyc p4vasp-0.3.29/lib/p4vasp/piddle/pdfgeom.py p4vasp-0.3.29/lib/p4vasp/piddle/pdfgen.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleVCR.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleSVG/ p4vasp-0.3.29/lib/p4vasp/piddle/piddleSVG/piddleSVG.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleSVG/__init__.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleAI.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleTK.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTKp4/ p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTKp4/core.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTKp4/tests.py_ p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTKp4/__init__.py p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTKp4/__init__.pyc p4vasp-0.3.29/lib/p4vasp/piddle/piddleGTKp4/core.pyc p4vasp-0.3.29/lib/p4vasp/piddle/pdfdoc.py p4vasp-0.3.29/lib/p4vasp/uuid.py p4vasp-0.3.29/lib/p4vasp/repository.py p4vasp-0.3.29/lib/p4vasp/SystemPM.py p4vasp-0.3.29/lib/p4vasp/cStructure.pyc p4vasp-0.3.29/lib/p4vasp/StructureWindow.pyc p4vasp-0.3.29/lib/p4vasp/graph.pyc p4vasp-0.3.29/lib/p4vasp/schedule.pyc p4vasp-0.3.29/lib/p4vasp/SQLSystemPM.py p4vasp-0.3.29/lib/p4vasp/Dictionary.py p4vasp-0.3.29/lib/p4vasp/isosurface.pyc p4vasp-0.3.29/lib/p4vasp/cStructure.py p4vasp-0.3.29/lib/p4vasp/cmatrix.py p4vasp-0.3.29/lib/p4vasp/ConvexShape.py p4vasp-0.3.29/lib/p4vasp/Array.py p4vasp-0.3.29/lib/p4vasp/matrix.py p4vasp-0.3.29/lib/p4vasp/cmatrix.pyc p4vasp-0.3.29/lib/p4vasp/graph.py p4vasp-0.3.29/lib/p4vasp/setutils.py p4vasp-0.3.29/lib/p4vasp/ConvexShape.pyc p4vasp-0.3.29/lib/p4vasp/Selection.pyc p4vasp-0.3.29/lib/p4vasp/GraphCanvas.pyc p4vasp-0.3.29/lib/p4vasp/Array.pyc p4vasp-0.3.29/lib/p4vasp/__init__.py p4vasp-0.3.29/lib/p4vasp/uuid.pyc p4vasp-0.3.29/lib/p4vasp/store.py p4vasp-0.3.29/lib/p4vasp/__init__.pyc p4vasp-0.3.29/lib/p4vasp/db.pyc p4vasp-0.3.29/lib/p4vasp/Selection.py p4vasp-0.3.29/lib/p4vasp/util.pyc p4vasp-0.3.29/lib/p4vasp/paint3d/ p4vasp-0.3.29/lib/p4vasp/paint3d/ColladaPaint3D.py p4vasp-0.3.29/lib/p4vasp/paint3d/MeshTools.py p4vasp-0.3.29/lib/p4vasp/paint3d/PovrayPaint3D.pyc p4vasp-0.3.29/lib/p4vasp/paint3d/OpenGLPaint3D.pyc p4vasp-0.3.29/lib/p4vasp/paint3d/ColladaPaint3D.pyc p4vasp-0.3.29/lib/p4vasp/paint3d/PovrayPaint3D.py p4vasp-0.3.29/lib/p4vasp/paint3d/MeshTools.pyc p4vasp-0.3.29/lib/p4vasp/paint3d/__init__.py p4vasp-0.3.29/lib/p4vasp/paint3d/__init__.pyc p4vasp-0.3.29/lib/p4vasp/paint3d/Paint3DInterface.pyc p4vasp-0.3.29/lib/p4vasp/paint3d/data.py p4vasp-0.3.29/lib/p4vasp/paint3d/Paint3DInterface.py p4vasp-0.3.29/lib/p4vasp/paint3d/OpenGLPaint3D.py p4vasp-0.3.29/lib/p4vasp/paint3d/data.pyc p4vasp-0.3.29/lib/p4vasp/export/ p4vasp-0.3.29/lib/p4vasp/export/PoscarExporter.py p4vasp-0.3.29/lib/p4vasp/export/Exporter.py p4vasp-0.3.29/lib/p4vasp/export/PaintExporter.py p4vasp-0.3.29/lib/p4vasp/export/__init__.py p4vasp-0.3.29/lib/p4vasp/GraphCanvas_gtk1.pyc p4vasp-0.3.29/lib/p4vasp/isosurface.py p4vasp-0.3.29/lib/p4vasp/message.py p4vasp-0.3.29/lib/p4vasp/schedule.py p4vasp-0.3.29/lib/p4vasp/db.py p4vasp-0.3.29/lib/p4vasp/Structure.py p4vasp-0.3.29/lib/p4vasp/matrix.pyc p4vasp-0.3.29/lib/p4vasp/FArray.py p4vasp-0.3.29/lib/p4vasp/sellang.py p4vasp-0.3.29/lib/p4vasp/message.pyc p4vasp-0.3.29/lib/p4vasp/SystemPM.pyc p4vasp-0.3.29/lib/p4vasp/SQLSystemPM.pyc p4vasp-0.3.29/lib/p4vasp/applet/ p4vasp-0.3.29/lib/p4vasp/applet/GraphWindowApplet.py p4vasp-0.3.29/lib/p4vasp/applet/RotateApplet.py p4vasp-0.3.29/lib/p4vasp/applet/DBApplet.py p4vasp-0.3.29/lib/p4vasp/applet/MoveApplet.py p4vasp-0.3.29/lib/p4vasp/applet/ForcesConvergenceApplet.py p4vasp-0.3.29/lib/p4vasp/applet/NewApplet.py p4vasp-0.3.29/lib/p4vasp/applet/STMWindowControlApplet.py p4vasp-0.3.29/lib/p4vasp/applet/DielectricApplet.py p4vasp-0.3.29/lib/p4vasp/applet/StructureWindowApplet.py p4vasp-0.3.29/lib/p4vasp/applet/VACApplet.py p4vasp-0.3.29/lib/p4vasp/applet/InfoApplet.py p4vasp-0.3.29/lib/p4vasp/applet/CommitApplet.py p4vasp-0.3.29/lib/p4vasp/applet/EnergyConvergenceApplet.py p4vasp-0.3.29/lib/p4vasp/applet/KpointsViewerApplet.py p4vasp-0.3.29/lib/p4vasp/applet/ElectronicControlApplet.py p4vasp-0.3.29/lib/p4vasp/applet/ShowHideControlApplet.py p4vasp-0.3.29/lib/p4vasp/applet/MeasureApplet.py p4vasp-0.3.29/lib/p4vasp/applet/ElectronicApplet.py p4vasp-0.3.29/lib/p4vasp/applet/ExportApplet.py p4vasp-0.3.29/lib/p4vasp/applet/MultiplyCellApplet.py p4vasp-0.3.29/lib/p4vasp/applet/STMWindowApplet.py p4vasp-0.3.29/lib/p4vasp/applet/LatticeApplet.py p4vasp-0.3.29/lib/p4vasp/applet/LocalPotentialApplet.py p4vasp-0.3.29/lib/p4vasp/applet/BuilderApplet.py p4vasp-0.3.29/lib/p4vasp/applet/AppletTree_old.py p4vasp-0.3.29/lib/p4vasp/applet/__init__.py p4vasp-0.3.29/lib/p4vasp/applet/SelectionApplet.py p4vasp-0.3.29/lib/p4vasp/applet/__init__.pyc p4vasp-0.3.29/lib/p4vasp/applet/StructureApplet.py p4vasp-0.3.29/lib/p4vasp/applet/EditSubZMatApplet.py p4vasp-0.3.29/lib/p4vasp/applet/StructureWindowControlApplet.py p4vasp-0.3.29/lib/p4vasp/applet/AppletTree.py p4vasp-0.3.29/lib/p4vasp/applet/SelForcesConvergenceApplet.py p4vasp-0.3.29/lib/p4vasp/applet/Applet.py p4vasp-0.3.29/lib/p4vasp/FArray.pyc
个人分类: 科学札记|3336 次阅读|0 个评论
p4vasp on Linux
gcshan 2014-3-6 22:43
p4vasp 從 0.2.0 發展到目前的 0.3.9 除了可以讀 POSCAR ， CONTCAR 以視覺化分子結構之外，更可以 xml 格式的 vasprun.xml 的輸出檔，以分析 DOS ， band structure 等。 首先介绍一下安装环境， Linux系统：openSUSE 11.0 (x86_64) P4vasp的安装需要的软件环境还不少。 Required packages (SuSE 8.1): package: version: Required: python 2.x.x python-gtk 1.5.x fltk 1.x OpenGL: mesasoft 4.0.3 mesaglu 4.0.3 GTK: gtk 1.2.10 libglade 0.16 Required for compiling: gcc python-devel 2.2.1 mesa-devel 4.0.3 mesaglu-devel 4.0.3 mesaglut-devel 4.0.3 fltk-devel 1.1.0 swig =1.3.16 从p4vasp的网站上下载 http://cms.mpi.univie.ac.at/odubay/p4vasp_site/download.php?list.2 再讲讲编译过程，编译过程很简单，但是需要现把软件环境建立好。 Required的软件除了 mesasoft和mesaglu都 是可以用YAST直接安装的。我没有在32位的系统上试过，但是对于64位系统来说，就是用不了，网站上提供的RPM包我都试过，真的不行。所以我下面说的都是如果编译。 接着让我们看 Required for compiling部分的软件，gcc采用系统自带的opensuse11带的gcc是4.3版本 python-devel、 fltk-devel、 swig 可采用光盘中的软件包，使用YAST安装，版本分别为(2.5)、(1.18)、(1.3.35)。 mesa-devel mesaglu-devel mesaglut-devel3个软件可以从http://www.mesa3d.org/下载，我选择的版本是7.0.4 对于 mesa也有软件环境要求， The following are required for DRI-based hardware acceleration with Mesa 7.3: dri2proto version 1.99.3 or later Linux 2.6.28 libDRM version 2.4.3 or later Xorg server version 1.5 or later 好在网站上有提供连接地址，安装起来也不费时。 另外还有一个软件叫pygtk也需要安装，至少需要2.0版本。没有这个P4vasp装好也不干活， 软件安装要求如下： Requirements ============ * C compiler (GCC and MSVC supported) * Python 2.3.5 or higher * Glib 2.8.0 or higher * Gtk+ 2.8.0 or higher (optional) * libglade 2.5.0 or higher (optional) * pycairo 0.5.0 or higher (optional) * Numeric (optional) optional的应该可以不用安装，不过我还是都给装上了。安装的pygtk版本为2.7.4，之所以没选择最新的版本是担心出现兼容问题。我测试过最新的2.12.1版，编译时通不过，不过也不排除是本人的问题。还有一个软件叫pygobject-2.12.3我也在编译pygtk之前安装了，但现在想不起来到底有什么用，为了保证准确记录我的安装过程，先写在这里吧。如果需要的话就到网站上下载安装。 最后就到了安装P4vasp的时候了。 0) Uninstall the old version (as root): bash /usr/lib/p4vasp/uninstall.sh 1) unpack the file: tar -xvzf p4vasp-x.x.x.tgz 2) change directory: cd p4vasp-x.x.x 3) build: make 4) install (as root): make install 我安装的版本是v0.3.9，安装过程很顺利。没有出现问题。 但安装结束后运行p4v时没有显现程序界面，问题出在64位系统上。网上有个日志也记录了同样的问题。有兴趣可以看看。 http://wsunccake.spaces.live.com/blog/cns!AB8DB0BB93B43420!181.entry 这是SuSE 的64位 版本造成的问题， p4vasp 的文件都会存放在 /usr/lib/python2.x/site-packages 文件夹中，但由于是 x86_64 ，所以可以把该路径下的文件全部拷贝到 /usr/ lib64 /python2.x/site-packages 下才能正常运行，要不然就无法开启。 只要把 _cp4vasp.so ， cp4vasp.py ， p4vasp 从 /usr/lib/python2.x/site-packages 移到 /usr/ lib64 /python2.x/site-packages 下即可 。 另外，再把遇到的问题也一并记录下来。 p4vasp尝试编译了3个版本， p4vasp v0.3.13 会出现 cp4vasp_wrap.cpp:43952: error: invalid conversion from ‘const char*’ to ‘char*’ 错误，无法继续编译。原因不明。 p4vasp v0.3.11 编译可以通过，但看不到程序界面。以上两个的问题可能是由于编译器版本的关系，在其他系统环境下应该可以正常编译使用。 以上就是安装的过程，希望能为尝试编译p4vasp的朋友提供些帮助。
个人分类: 科学札记|8727 次阅读|0 个评论
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