{"id":19979,"date":"2025-04-19T02:32:02","date_gmt":"2025-04-18T18:32:02","guid":{"rendered":"https:\/\/www.wsisp.com\/helps\/19979.html"},"modified":"2025-04-19T02:32:02","modified_gmt":"2025-04-18T18:32:02","slug":"%e6%9c%89%e9%99%90%e4%bd%8d%e7%a7%bb%e6%b3%95%e7%ae%97%e5%a3%b0%e5%ad%90%e8%b0%b1%e4%bb%a5%e4%ba%8c%e7%bb%b4gdi2%e4%b8%ba%e4%be%8b","status":"publish","type":"post","link":"https:\/\/www.wsisp.com\/helps\/19979.html","title":{"rendered":"\u6709\u9650\u4f4d\u79fb\u6cd5\u7b97\u58f0\u5b50\u8c31\u4ee5\u4e8c\u7ef4GdI2\u4e3a\u4f8b"},"content":{"rendered":"
  • \u7b2c\u4e00\u6b65\u9ad8\u7cbe\u5ea6\u4f18\u5316\u539f\u5b50\u4f4d\u7f6e<\/li>\n

    \"\"<\/p>\n

    2.\u628a\u4f18\u5316\u597d\u7684CONTCAR\u590d\u5236\u4e3aPOSCAR\u5e76\u6269\u80de，\u8fd9\u91cc\u62694x4x1<\/p>\n

    phonopy -d –dim="4 4 1" <\/p>\n

    \u751f\u6210\u7684\u6587\u4ef6\u5982\u4e0b SPOSCAR：\u539f\u5b50\u672a\u505a\u79fb\u52a8\u7684m\u00d7n\u00d7l\u8d85\u80de\u6587\u4ef6 disp.yaml：\u539f\u5b50\u79fb\u52a8\u4fe1\u606f POSCAR-{number}：\u539f\u5b50\u79fb\u52a8\u540e\u7684\u8d85\u80de\u6587\u4ef6<\/p>\n

    3.\u51c6\u5907\u8ba1\u7b97\u7684\u6587\u4ef6\u5939 \u51c6\u5907\u597dKPOINTS,POTCAR,VASP\u8fd0\u884c\u6587\u4ef6\u4e0e\u4f18\u5316\u65f6\u76f8\u540c\u3002<\/p>\n

    \u6ce8\u610f1：\u51c6\u5907INCAR\u505a\u5982\u4e0b\u4fee\u6539,\u540c\u65f6\u7531\u4e8e\u6269\u80de\u7684\u539f\u56e0\u8981\u6ce8\u610f\u4fee\u6539\u78c1\u6027\u4e2d\u7684MAGMOM：<\/p>\n

    \u6ce8\u610f2：\u5e94\u8be5\u5c1d\u8bd5\u51cf\u5c11KPOINTS<\/span>\u7f51\u683c\u5bc6\u5ea6(\u5c06\u4f1a\u5927\u5e45\u5ea6\u51cf\u5c0f\u8ba1\u7b97\u65f6\u95f4\u4ee5\u53ca\u51fa\u9519\u7684\u6982\u7387，\u540c\u65f6\u4e5f\u80fd\u51cf\u5c11\u00a0vasprun.xml\u00a0\u7684\u5927\u5c0f\u4ece\u800c\u964d\u4f4e\u00a0phonopy\u00a0\u7684\u8fd0\u7b97\u65f6\u95f4)K\u70b9\u672c\u5904\u91c7\u75284\u00d74\u00d71<\/p>\n

    IBRION = -1
    \nNSW = 0
    \nMAGMOM = 16*8 32*0 <\/p>\n

    \u7136\u540e\u5c06POSCAR-{00*}\u590d\u5236\u5230{00*}\u6587\u4ef6\u5939\u540e\u91cd\u547d\u540d\u4e3aPOSCAR，\u540c\u65f6\u590d\u5236INCAR\u7b49\u6587\u4ef6\u8fdb{00*}\u6587\u4ef6\u5939，\u5c31\u53ef\u5f00\u59cb\u8ba1\u7b97\u3002\u53ef\u7528\u4ee5\u4e0bsh\u811a\u672c\u5feb\u901f\u8fdb\u884c：\u624b\u52a8\u4fee\u6539\u7b2c\u4e00\u884c\u6587\u4ef6\u5939\u6570\u76ee\u548cvasp\u8fd0\u884c\u6587\u4ef6\u540d\u79f0\u3002<\/p>\n

    for i in {001..012}
    \ndo
    \nmkdir $i
    \ncd $i
    \ncp ..\/POSCAR-$i POSCAR
    \ncp ..\/{INCAR,KPOINTS,POTCAR,2vasp.sh} .
    \nsbatch 2vasp.sh
    \ncd ..\/
    \ndone <\/p>\n

    4.\u8ba1\u7b97\u540e\u5904\u7406 \u51c6\u5907band.conf\u6587\u4ef6<\/p>\n

    ATOM_NAME = GdI2
    \nDIM = 4 4 1<\/p>\n

    BAND = 0 0 0 1\/2 0 0 1\/3 1\/3 0 0 0 0
    \nFORCE_CONSTANTS = WRITE <\/p>\n

    \u7b2c\u4e00\u884c：\u968f\u610f\u586b\u5199\u7ed3\u6784\u540d\u79f0\u3002 \u7b2c\u4e8c\u884c：\u5199\u51fa\u6269\u80de\u7684\u500d\u6570m n 1 \u7b2c\u4e09\u884c：\u662f\u9ad8\u5bf9\u79f0\u70b9，\u53ef\u4ee5\u4eceMS\u6216vaspkit-302（\u4e8c\u7ef4\u6750\u6599）\u4e2d\u83b7\u53d6\u3002 \u7b2c\u56db\u884c：\u6709\u9650\u4f4d\u79fb\u6cd5\u6539\u4e3aFORCE_CONSTANTS = WRITE<\/p>\n

    \u8fd0\u884c\u4ee5\u4e0b\u547d\u4ee4\u83b7\u5f97band.dat\u6587\u4ef6\u548c\u56fe\u7247\u3002\u628aband.dat\u4e2d\u7684\u6570\u636e\u62d6\u5165origin\u4e2d\u753b\u56fe\u3002<\/p>\n

    #1. \u63d0\u53d6\u529b\u5e38\u6570，\u5f97\u5230FORCE_CONSTANTS\u6587\u4ef6
    \nphonopy -f {001..012}\/vasprun.xml<\/p>\n

    #2.\u8bfb\u53d6band.conf\u6587\u4ef6\u4fe1\u606f\u3002
    \nphonopy –dim="4 4 1" -c POSCAR band.conf<\/p>\n

    #3. \u5c06\u58f0\u5b50\u8c31\u8fdb\u4e00\u6b65\u8f93\u51fa\u4e3a\u6570\u636e\u6587\u4ef6，\u7528\u4e8e\u5176\u5b83\u8f6f\u4ef6\u753b\u56fe\u3002
    \n #\u65e7\u7248\u672cphonopy
    \n bandplot –gnuplot> phonon.out
    \n #\u65b0\u7248\u672cphonopy（\u4e0a\u4e00\u4e2a\u62a5\u9519\u53ef\u7528\u8fd9\u4e2a）
    \n phonopy-bandplot –gnuplot > band.dat<\/p>\n

    #4.\u751f\u6210\u58f0\u5b50\u8c31\u56fe\u50cf\u5e76\u4fdd\u5b58\u4e3apdf\u683c\u5f0f
    \nphonopy -c POSCAR -p -s band.conf<\/p>\n

    \u63d0\u793a：\u8fd9\u51e0\u884c\u547d\u4ee4\u53ef\u4ee5\u505a\u6210\u4e00\u4e2ash\u540e\u7f00\u6587\u4ef6\u4e00\u8d77\u8fd0\u884c\u3002\u4e5f\u53ef\u6309\u5148\u540e\u590d\u5236\u8fd0\u884c\u3002<\/p>\n

    \u7ed3\u679c\u5982\u4e0b\u56fe\u6240\u793a<\/p>\n

    \"\"<\/p>\n

    \u6d88\u865a\u9891\u7684\u65b9\u6cd5：<\/h3>\n

    1.DFPT\u65b9\u6cd5\u4e0e\u6709\u9650\u4f4d\u79fb\u6cd5\u4e92\u6362\u5c1d\u8bd5\u3002 2.\u6269\u80de，\u5728\u865a\u9891\u5f88\u5c0f\u65f6\u53ef\u4ee5\u5c1d\u8bd5\u6269\u5927\u6269\u80de\u500d\u6570\u3002 3.\u63d0\u9ad8\u7cbe\u5ea6\u4f18\u5316\u540e\u8ba1\u7b97\u58f0\u5b50\u8c31\u3002\u58f0\u5b50\u8c31\u5bf9\u529b\u7684\u7cbe\u5ea6\u8981\u6c42\u7279\u522b\u9ad8，\u6240\u4ee5\u63d0\u9ad8\u7cbe\u5ea6\u591a\u6b21\u4f18\u5316\u540e\u518d\u8ba1\u7b97\u58f0\u5b50\u8c31\u4e5f\u662f\u53ef\u884c\u7684\u3002 4.\u4fee\u6539POTCAR，\u5c1d\u8bd5\u4e0d\u540c\u7684\u8d5d\u52bf\u65b9\u6cd5\u3002（\u4e0d\u592a\u5efa\u8bae，\u56e0\u4e3a\u9700\u6539\u4e4b\u540e\u6240\u6709\u8ba1\u7b97\u90fd\u9700\u8981\u7edf\u4e00\u6210\u7a33\u5b9a\u6784\u578b\u7684\u8d5d\u52bf\u3002） 5.\u4fee\u6539POSCAR\u539f\u5b50\u5750\u6807，\u518d\u4f18\u5316，\u518d\u8ba1\u7b97\u58f0\u5b50\u8c31\u3002 \u4fee\u6539\u65b9\u6cd5：\u5bf9\u4e8eDFPT\u8ba1\u7b97\u7684\u58f0\u5b50\u8c31，\u4f7f\u7528grep cm-1 OUTCAR\u67e5\u770b\u9891\u7387，\u5bfb\u627e\u6700\u5927\u7684\u865a\u9891\u9891\u7387\u3002<\/p>\n

    \u4ee5\u4e0a\u6b65\u9aa4\u53c2\u8003https:\/\/mp.weixin.qq.com\/s\/vg8u_-pnUSwK6QTRdvAkGA?search_click_id=903362082467174033-1721269650520-6984164200<\/p>\n

    https:\/\/blog.csdn.net\/tiandijunhao\/article\/details\/110622248?ops_request_misc=%257B%2522request%255Fid%2522%253A%2522172127057616800175792683%2522%252C%2522scm%2522%253A%252220140713.130102334..%2522%257D&request_id=172127057616800175792683&biz_id=0&utm_medium=distribute.pc_search_result.none-task-blog-2~all~baidu_landing_v2~default-2-110622248-null-null.142^v100^pc_search_result_base8&utm_term=%E6%9C%89%E9%99%90%E4%BD%8D%E7%A7%BB%E6%B3%95%E7%AE%97%E5%A3%B0%E5%AD%90%E8%B0%B1&spm=1018.2226.3001.4187<\/p>\n","protected":false},"excerpt":{"rendered":"

    \u6587\u7ae0\u6d4f\u89c8\u9605\u8bfb3.2k\u6b21\uff0c\u70b9\u8d5e22\u6b21\uff0c\u6536\u85cf27\u6b21\u30022.\u628a\u4f18\u5316\u597d\u7684CONTCAR\u590d\u5236\u4e3aPOSCAR\u5e76\u6269\u80de\uff0c\u8fd9\u91cc\u62694x4x1\u751f\u6210\u7684\u6587\u4ef6\u5982\u4e0bSPOSCAR\uff1a\u539f\u5b50\u672a\u505a\u79fb\u52a8\u7684m\u00d7n\u00d7l\u8d85\u80de\u6587\u4ef6disp.yaml\uff1a\u539f\u5b50\u79fb\u52a8\u4fe1\u606fPOSCAR-{number}\uff1a\u539f\u5b50\u79fb\u52a8\u540e\u7684\u8d85\u80de\u6587\u4ef63.\u51c6\u5907\u8ba1\u7b97\u7684\u6587\u4ef6\u5939\u51c6\u5907\u597dKPOINTS,POTCAR,VASP\u8fd0\u884c\u6587\u4ef6\u4e0e\u4f18\u5316\u65f6\u76f8\u540c\u3002\u6ce8\u610f1\uff1a\u51c6\u5907INCAR\u505a\u5982\u4e0b\u4fee\u6539,\u540c\u65f6\u7531\u4e8e\u6269\u80de\u7684\u539f\u56e0\u8981\u6ce8\u610f\u4fee\u6539\u78c1\u6027\u4e2d\u7684MAGMOM\uff1a\u6ce8\u610f2\uff1a\u5e94\u8be5\u5c1d\u8bd5\u51cf\u5c11KPOINTS\u7f51\u683c\u5bc6\u5ea6(\u5c06\u4f1a\u5927\u5e45\u5ea6\u51cf\u5c0f\u8ba1\u7b97\u65f6\u95f4\u4ee5\u53ca\u51fa\u9519\u7684\u6982\u7387\uff0c\u540c\u65f6\u4e5f\u80fd\u51cf\u5c11\u3002_\u6709\u9650\u4f4d\u79fb\u6cd5\u8ba1\u7b97\u58f0\u5b50\u8c31<\/p>\n","protected":false},"author":2,"featured_media":19977,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[58,43,44],"topic":[],"class_list":["post-19979","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-server","tag-linux","tag-43","tag-44"],"yoast_head":"\n\u6709\u9650\u4f4d\u79fb\u6cd5\u7b97\u58f0\u5b50\u8c31\u4ee5\u4e8c\u7ef4GdI2\u4e3a\u4f8b - 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