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bjmaowei25銅蟲 (小有名氣)
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[求助]
關(guān)于vasp收斂和優(yōu)化
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請問一下,關(guān)于vasp收斂,用能量來衡量,到什么程度可以算是收斂呢? 另外, 如果剛開始精度不高,初始的晶體結(jié)構(gòu)不好,需要的時間長,收斂后再優(yōu)化,將CONTCAR 復(fù)制到POSCAR在原目錄下運行,其它的文件如WAVECAR 需要刪除嗎? |
第一性原理 |


榮譽版主 (著名寫手)
銅蟲 (小有名氣)
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謝謝你的回復(fù)。我現(xiàn)在初步設(shè)計了一個包含80個原子的系統(tǒng)。為了收斂,我降低了精度,雖然運行了幾個小時走了60步,自動停下,但是不知到為什么看不到CONTCAR文件是空文件呢?這樣我沒法再優(yōu)化哦? 能問下什么原因嗎? 附上關(guān)鍵的INCAR KPOINTS OSZICAR 文件 INCAR SYSTEM = Y2O3 ENCUT = 400 ISTART = 0 ICHARG = 2 ISMEAR = 1 PREC = M EDIFF = 1E-3 LREAL = Auto IALGO = 48 POTIM = 0.2 KPOINTS Automatic generation 0 Monkhorst-Pack 4 4 4 0 0 0 OUTCAR RMM: 7 -0.658806285728E+03 -0.86957E+02 -0.51125E+02 2380 0.463E+01 RMM: 8 -0.711753703723E+03 -0.52947E+02 -0.34621E+02 2380 0.264E+01 RMM: 9 -0.765155909509E+03 -0.53402E+02 -0.43352E+02 8456 0.207E+01 RMM: 10 -0.770473179417E+03 -0.53173E+01 -0.68668E+01 9489 0.616E+00 RMM: 11 -0.771646952082E+03 -0.11738E+01 -0.11839E+01 9404 0.334E+00 RMM: 12 -0.772403475153E+03 -0.75652E+00 -0.75905E+00 9512 0.232E+00 0.602E+01 RMM: 13 -0.795468219229E+03 -0.23065E+02 -0.55753E+02 7672 0.229E+01 0.126E+02 RMM: 14 -0.784297414099E+03 0.11171E+02 -0.44606E+02 6445 0.372E+01 0.165E+02 RMM: 15 -0.925576628452E+03 -0.14128E+03 -0.10698E+02 7465 0.174E+01 0.157E+02 RMM: 16 -0.772467558930E+03 0.15311E+03 -0.10494E+02 6573 0.202E+01 0.933E+01 RMM: 17 -0.784112451468E+03 -0.11645E+02 -0.12001E+01 7248 0.651E+00 0.890E+01 RMM: 18 -0.762522804367E+03 0.21590E+02 -0.19893E+01 6871 0.800E+00 0.766E+01 RMM: 19 -0.755086985068E+03 0.74358E+01 -0.18866E+01 6869 0.816E+00 0.111E+02 RMM: 20 -0.716594261115E+03 0.38493E+02 -0.11472E+01 6914 0.618E+00 0.704E+01 RMM: 21 -0.725383541584E+03 -0.87893E+01 -0.67816E+00 7051 0.484E+00 0.372E+01 RMM: 22 -0.746875517125E+03 -0.21492E+02 -0.12390E+01 6711 0.653E+00 0.333E+01 RMM: 23 -0.743159964378E+03 0.37156E+01 -0.34325E+01 6321 0.131E+01 0.800E+01 RMM: 24 -0.740404697184E+03 0.27553E+01 -0.77952E+00 6800 0.589E+00 0.725E+01 RMM: 25 -0.732389229235E+03 0.80155E+01 -0.63120E+00 6359 0.597E+00 0.686E+01 RMM: 26 -0.728137506081E+03 0.42517E+01 -0.65576E+00 6337 0.592E+00 0.306E+01 RMM: 27 -0.717403372303E+03 0.10734E+02 -0.45245E+00 6112 0.499E+00 0.484E+01 RMM: 28 -0.722015309987E+03 -0.46119E+01 -0.54068E+00 6104 0.525E+00 0.406E+01 RMM: 29 -0.713191034048E+03 0.88243E+01 -0.46201E+00 5953 0.501E+00 0.586E+01 RMM: 30 -0.717174822875E+03 -0.39838E+01 -0.43570E+00 5988 0.462E+00 0.136E+01 RMM: 31 -0.721963584515E+03 -0.47888E+01 -0.62275E+00 5929 0.573E+00 0.918E+01 RMM: 32 -0.715230010864E+03 0.67336E+01 -0.54929E+00 5953 0.508E+00 0.427E+01 RMM: 33 -0.718179287344E+03 -0.29493E+01 -0.54127E+00 5884 0.525E+00 0.162E+01 RMM: 34 -0.724784336523E+03 -0.66050E+01 -0.55183E+00 5898 0.521E+00 0.304E+01 RMM: 35 -0.725978235871E+03 -0.11939E+01 -0.66878E+00 5923 0.584E+00 0.378E+01 RMM: 36 -0.727131711019E+03 -0.11535E+01 -0.65556E+00 5927 0.566E+00 0.267E+01 RMM: 37 -0.722455076618E+03 0.46766E+01 -0.65257E+00 5882 0.579E+00 0.626E+01 RMM: 38 -0.724982520383E+03 -0.25274E+01 -0.59768E+00 5919 0.532E+00 0.224E+01 RMM: 39 -0.720469536465E+03 0.45130E+01 -0.64423E+00 5878 0.578E+00 0.210E+01 RMM: 40 -0.721702122896E+03 -0.12326E+01 -0.56120E+00 5897 0.524E+00 0.378E+01 RMM: 41 -0.724593909156E+03 -0.28918E+01 -0.61926E+00 5879 0.569E+00 0.221E+01 RMM: 42 -0.725702167740E+03 -0.11083E+01 -0.62888E+00 5908 0.548E+00 0.552E+01 RMM: 43 -0.726196661007E+03 -0.49449E+00 -0.63342E+00 5904 0.568E+00 0.137E+01 RMM: 44 -0.725656611274E+03 0.54005E+00 -0.64076E+00 5906 0.552E+00 0.444E+01 RMM: 45 -0.725124954625E+03 0.53166E+00 -0.64324E+00 5870 0.571E+00 0.207E+01 RMM: 46 -0.726934804249E+03 -0.18098E+01 -0.66043E+00 5910 0.570E+00 0.163E+01 RMM: 47 -0.721457790593E+03 0.54770E+01 -0.65760E+00 5866 0.581E+00 0.348E+01 RMM: 48 -0.724662371458E+03 -0.32046E+01 -0.61471E+00 5890 0.545E+00 0.213E+01 RMM: 49 -0.720103519073E+03 0.45589E+01 -0.66294E+00 5872 0.579E+00 0.483E+01 RMM: 50 -0.722503219999E+03 -0.23997E+01 -0.57810E+00 5861 0.521E+00 0.245E+01 RMM: 51 -0.720274022729E+03 0.22292E+01 -0.65966E+00 5884 0.577E+00 0.249E+01 RMM: 52 -0.721287189816E+03 -0.10132E+01 -0.58589E+00 5878 0.527E+00 0.148E+01 RMM: 53 -0.723427925172E+03 -0.21407E+01 -0.64708E+00 5865 0.576E+00 0.156E+01 RMM: 54 -0.725591465900E+03 -0.21635E+01 -0.63635E+00 5894 0.549E+00 0.420E+01 RMM: 55 -0.725480868979E+03 0.11060E+00 -0.64124E+00 5871 0.575E+00 0.193E+01 RMM: 56 -0.725426845415E+03 0.54024E-01 -0.64454E+00 5897 0.553E+00 0.460E+01 RMM: 57 -0.725127788882E+03 0.29906E+00 -0.63177E+00 5863 0.569E+00 0.151E+01 RMM: 58 -0.726513720555E+03 -0.13859E+01 -0.63990E+00 5895 0.554E+00 0.382E+01 RMM: 59 -0.724530447404E+03 0.19833E+01 -0.64467E+00 5870 0.576E+00 0.207E+01 RMM: 60 -0.727517073333E+03 -0.29866E+01 -0.64768E+00 5873 0.560E+00 1 F= -.72751707E+03 E0= -.72736524E+03 d E =-.455502E+00 |

銅蟲 (小有名氣)
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謝謝版主的回復(fù)。我現(xiàn)在初步設(shè)計了一個包含80個原子的系統(tǒng)。為了收斂,我降低了精度,雖然運行了幾個小時走了60步,自動停下,但是不知到為什么看不到CONTCAR文件是空文件呢?這樣我沒法再優(yōu)化哦? 能問版主這是什么原因嗎?、是不是INCAR參數(shù)設(shè)置的問題? 附上關(guān)鍵的INCAR KPOINTS OSZICAR 文件 INCAR SYSTEM = Y2O3 ENCUT = 400 ISTART = 0 ICHARG = 2 ISMEAR = 1 PREC = M EDIFF = 1E-3 LREAL = Auto IALGO = 48 POTIM = 0.2 KPOINTS Automatic generation 0 Monkhorst-Pack 4 4 4 0 0 0 OUTCAR RMM: 7 -0.658806285728E+03 -0.86957E+02 -0.51125E+02 2380 0.463E+01 RMM: 8 -0.711753703723E+03 -0.52947E+02 -0.34621E+02 2380 0.264E+01 RMM: 9 -0.765155909509E+03 -0.53402E+02 -0.43352E+02 8456 0.207E+01 RMM: 10 -0.770473179417E+03 -0.53173E+01 -0.68668E+01 9489 0.616E+00 RMM: 11 -0.771646952082E+03 -0.11738E+01 -0.11839E+01 9404 0.334E+00 RMM: 12 -0.772403475153E+03 -0.75652E+00 -0.75905E+00 9512 0.232E+00 0.602E+01 RMM: 13 -0.795468219229E+03 -0.23065E+02 -0.55753E+02 7672 0.229E+01 0.126E+02 RMM: 14 -0.784297414099E+03 0.11171E+02 -0.44606E+02 6445 0.372E+01 0.165E+02 RMM: 15 -0.925576628452E+03 -0.14128E+03 -0.10698E+02 7465 0.174E+01 0.157E+02 RMM: 16 -0.772467558930E+03 0.15311E+03 -0.10494E+02 6573 0.202E+01 0.933E+01 RMM: 17 -0.784112451468E+03 -0.11645E+02 -0.12001E+01 7248 0.651E+00 0.890E+01 RMM: 18 -0.762522804367E+03 0.21590E+02 -0.19893E+01 6871 0.800E+00 0.766E+01 RMM: 19 -0.755086985068E+03 0.74358E+01 -0.18866E+01 6869 0.816E+00 0.111E+02 RMM: 20 -0.716594261115E+03 0.38493E+02 -0.11472E+01 6914 0.618E+00 0.704E+01 RMM: 21 -0.725383541584E+03 -0.87893E+01 -0.67816E+00 7051 0.484E+00 0.372E+01 RMM: 22 -0.746875517125E+03 -0.21492E+02 -0.12390E+01 6711 0.653E+00 0.333E+01 RMM: 23 -0.743159964378E+03 0.37156E+01 -0.34325E+01 6321 0.131E+01 0.800E+01 RMM: 24 -0.740404697184E+03 0.27553E+01 -0.77952E+00 6800 0.589E+00 0.725E+01 RMM: 25 -0.732389229235E+03 0.80155E+01 -0.63120E+00 6359 0.597E+00 0.686E+01 RMM: 26 -0.728137506081E+03 0.42517E+01 -0.65576E+00 6337 0.592E+00 0.306E+01 RMM: 27 -0.717403372303E+03 0.10734E+02 -0.45245E+00 6112 0.499E+00 0.484E+01 RMM: 28 -0.722015309987E+03 -0.46119E+01 -0.54068E+00 6104 0.525E+00 0.406E+01 RMM: 29 -0.713191034048E+03 0.88243E+01 -0.46201E+00 5953 0.501E+00 0.586E+01 RMM: 30 -0.717174822875E+03 -0.39838E+01 -0.43570E+00 5988 0.462E+00 0.136E+01 RMM: 31 -0.721963584515E+03 -0.47888E+01 -0.62275E+00 5929 0.573E+00 0.918E+01 RMM: 32 -0.715230010864E+03 0.67336E+01 -0.54929E+00 5953 0.508E+00 0.427E+01 RMM: 33 -0.718179287344E+03 -0.29493E+01 -0.54127E+00 5884 0.525E+00 0.162E+01 RMM: 34 -0.724784336523E+03 -0.66050E+01 -0.55183E+00 5898 0.521E+00 0.304E+01 RMM: 35 -0.725978235871E+03 -0.11939E+01 -0.66878E+00 5923 0.584E+00 0.378E+01 RMM: 36 -0.727131711019E+03 -0.11535E+01 -0.65556E+00 5927 0.566E+00 0.267E+01 RMM: 37 -0.722455076618E+03 0.46766E+01 -0.65257E+00 5882 0.579E+00 0.626E+01 RMM: 38 -0.724982520383E+03 -0.25274E+01 -0.59768E+00 5919 0.532E+00 0.224E+01 RMM: 39 -0.720469536465E+03 0.45130E+01 -0.64423E+00 5878 0.578E+00 0.210E+01 RMM: 40 -0.721702122896E+03 -0.12326E+01 -0.56120E+00 5897 0.524E+00 0.378E+01 RMM: 41 -0.724593909156E+03 -0.28918E+01 -0.61926E+00 5879 0.569E+00 0.221E+01 RMM: 42 -0.725702167740E+03 -0.11083E+01 -0.62888E+00 5908 0.548E+00 0.552E+01 RMM: 43 -0.726196661007E+03 -0.49449E+00 -0.63342E+00 5904 0.568E+00 0.137E+01 RMM: 44 -0.725656611274E+03 0.54005E+00 -0.64076E+00 5906 0.552E+00 0.444E+01 RMM: 45 -0.725124954625E+03 0.53166E+00 -0.64324E+00 5870 0.571E+00 0.207E+01 RMM: 46 -0.726934804249E+03 -0.18098E+01 -0.66043E+00 5910 0.570E+00 0.163E+01 RMM: 47 -0.721457790593E+03 0.54770E+01 -0.65760E+00 5866 0.581E+00 0.348E+01 RMM: 48 -0.724662371458E+03 -0.32046E+01 -0.61471E+00 5890 0.545E+00 0.213E+01 RMM: 49 -0.720103519073E+03 0.45589E+01 -0.66294E+00 5872 0.579E+00 0.483E+01 RMM: 50 -0.722503219999E+03 -0.23997E+01 -0.57810E+00 5861 0.521E+00 0.245E+01 RMM: 51 -0.720274022729E+03 0.22292E+01 -0.65966E+00 5884 0.577E+00 0.249E+01 RMM: 52 -0.721287189816E+03 -0.10132E+01 -0.58589E+00 5878 0.527E+00 0.148E+01 RMM: 53 -0.723427925172E+03 -0.21407E+01 -0.64708E+00 5865 0.576E+00 0.156E+01 RMM: 54 -0.725591465900E+03 -0.21635E+01 -0.63635E+00 5894 0.549E+00 0.420E+01 RMM: 55 -0.725480868979E+03 0.11060E+00 -0.64124E+00 5871 0.575E+00 0.193E+01 RMM: 56 -0.725426845415E+03 0.54024E-01 -0.64454E+00 5897 0.553E+00 0.460E+01 RMM: 57 -0.725127788882E+03 0.29906E+00 -0.63177E+00 5863 0.569E+00 0.151E+01 RMM: 58 -0.726513720555E+03 -0.13859E+01 -0.63990E+00 5895 0.554E+00 0.382E+01 RMM: 59 -0.724530447404E+03 0.19833E+01 -0.64467E+00 5870 0.576E+00 0.207E+01 RMM: 60 -0.727517073333E+03 -0.29866E+01 -0.64768E+00 5873 0.560E+00 1 F= -.72751707E+03 E0= -.72736524E+03 d E =-.455502E+00 |

榮譽版主 (著名寫手)
銅蟲 (小有名氣)
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謝謝版主的回復(fù),我建立的粒子坐標,就是一個單元晶胞里面包含的的原子數(shù)目,而且用VESTA 打開POSCAR 文件,就可以得到單元晶胞,是不是沒有設(shè)置ISIF值,就沒有CONTCAR文件呢, 因為上述程序運行結(jié)果 CONTCAR 是空文件。 如果按你所指,優(yōu)化小一點的結(jié)構(gòu),比如20個原子,1/4單元晶胞,或者說是原胞吧,可以設(shè)置精度高后收斂, 可以得到的總能free energy TOTEN . 對于整個單元晶胞 的優(yōu)化是不是,寫出被優(yōu)化的小結(jié)構(gòu)的對稱結(jié)構(gòu), 最后算出總能是原胞的體積比倍數(shù)嗎? 謝謝! |



榮譽版主 (著名寫手)
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