VASP經(jīng)典學(xué)習(xí)教程-有用25頁(yè)

1、VASP 學(xué)習(xí)教程太原理工大學(xué) 量子化學(xué)課題組2012/5/25 太原目 錄第一章 Linux命令11.1 常用命令11.1.1 瀏覽目錄11.1.2 瀏覽文件11.1.3 目錄操作11.1.4 文件操作11.1.5 系統(tǒng)信息1第二章 SSH軟件使用22.1 軟件界面22.2 SSH transfer的應(yīng)用32.2.1 文件傳輸32.2.2 簡(jiǎn)單應(yīng)用3第三章 VASP的四個(gè)輸入文件33.1 INCAR33.2 KPOINTS43.3 POSCAR43.4 POTCAR5第四章 實(shí)例54.1 模型的構(gòu)建54.2 VASP計(jì)算84.2.1 參數(shù)測(cè)試84.2.2 晶胞優(yōu)化(Cu)134.2.3 Cu

2、(100)表面的能量24.2.4 吸附分子CO、H、CHO的結(jié)構(gòu)優(yōu)化24.2.5 CO吸附于Cu100表面H位44.2.6 H吸附于Cu100表面H位54.2.7 CHO吸附于Cu100表面B位64.2.8 CO和H共吸附于Cu100表面74.2.9 過渡態(tài)計(jì)算8第一章 Linux命令1.1 常用命令1.1.1 瀏覽目錄cd: 進(jìn)入某個(gè)目錄。如：cd /home/songluzhi/vasp/CH4 cd . 上一層目錄；cd / 根目錄；ls: 顯示目錄下的文件。注：輸入目錄名時(shí)，可只輸入前3個(gè)字母，按Tab鍵補(bǔ)全。1.1.2 瀏覽文件cat：顯示文件內(nèi)容。如：cat INCAR 如果文件較

3、大，可用：cat INCAR | more (可以按上下鍵查看)合并文件：cat A B C (A和B的內(nèi)容合并，A在前，B在后)1.1.3 目錄操作mkdir：建立目錄；rmdir：刪除目錄。如：mkdir T-CH3-Rh1111.1.4 文件操作rm：刪除文件；vi：編輯文件；cp：拷貝文件mv：移動(dòng)文件；pwd：顯示當(dāng)前路徑。如： rm INCAR rm a* (刪除以a開頭的所有文件)rm -rf abc (強(qiáng)制刪除文件abc)tar：解壓縮文件。壓縮文件？rar1.1.5 系統(tǒng)信息df：分區(qū)占用大小。如：df -h du：各級(jí)目錄的大小。top：運(yùn)行的任務(wù)。ps ax：查看詳細(xì)任務(wù)

4、。kill：殺死任務(wù)。如：kill 12058 （殺死PID為12058的任務(wù)）注：PID為top命令的第一列數(shù)字。第二章 SSH軟件使用2.1 軟件界面SSH界面SSH transfer2.2 SSH transfer的應(yīng)用2.2.1 文件傳輸從本地文件中，把所需的計(jì)算文件直接拖到服務(wù)器中。一般就是VASP計(jì)算的四個(gè)文件INCAR，KPOINTS，POSCAR，POTCAR。2.2.2 簡(jiǎn)單應(yīng)用在右側(cè)文件夾中可以直接構(gòu)建文件夾，刪除文件，修改文件。從SSH要cd到某個(gè)文件夾下時(shí)，可先從SSH transfer進(jìn)入，直接復(fù)制路徑欄，可快速進(jìn)入。第三章 VASP的四個(gè)輸入文件3.1 INCARS

5、YSTEM = nameENCUT = 400PREC = MediumEDIFF = 5E-4EDIFFG = -0.1GGA = 91VOSKWN = 1 ! 磁性計(jì)算ISYM = 0 ! 對(duì)稱 0 無(wú) 1 有LREAL = .FALSE. ! 倒空間ISPIN = 2 ! 2 磁性計(jì)算 1 不進(jìn)行ISTART = 0 ! 0初次計(jì)算， 1再次計(jì)算ICHARG = 2 ! 2構(gòu)造原子密度ISMEAR = 2 ! -5 半導(dǎo)體；DOS 靜態(tài)計(jì)算 0；原胞較大，k點(diǎn)小于4，單個(gè)原子，小分子；1 2金屬體系。SIGMA = 0.1IBRION = 2 ! 1 DIIS, 2 CG, 5 頻率，3

6、 過渡態(tài)ISIF = 2 ! 2 結(jié)構(gòu)優(yōu)化， 3 晶胞優(yōu)化NSW = 200 ! 離子運(yùn)動(dòng)步數(shù)POTIM = 0.05 ! 步長(zhǎng)NELMIN = 4 ! 最小迭代次數(shù)NELM = 200 ! 最多迭代次數(shù)LWAVE = .FALSE. ! 不輸出波函數(shù)LCHARG = .FALSE. ! 不輸出密度函數(shù)3.2 KPOINTS對(duì)于表面surface0M5 5 10 0 0對(duì)于分子和原子atom or molcular1Rec0 0 0 13.3 POSCARCH4在Co100表面Top位的吸附 !(名稱)1.0 5.0120000839 0.0000000000 0.0000000000 0.0

7、000000000 5.0120000839 0.0000000000 0.0000000000 0.0000000000 15.3159999847 Co H C 16 4 1SDirect 0.000000000 0.000000000 0.108070001 T T T 0.000000000 0.000000000 0.333149999 T T T 0.250000000 0.250000000 0.000000000 F F F 0.250010014 0.250000000 0.225119993 T T T 0.500000000 0.000000000 0.108060002

8、 T T T 0.500000000 0.000000000 0.333149999 T T T 0.750000000 0.250000000 0.000000000 F F F 0.749989986 0.250000000 0.225119993 T T T 0.000000000 0.500000000 0.108070001 T T T 0.000000000 0.500000000 0.333139986 T T T 0.250000000 0.750000000 0.000000000 F F F 0.250010014 0.750000000 0.225130007 T T T

9、 0.500000000 0.500000000 0.108070001 T T T 0.500000000 0.500000000 0.333149999 T T T 0.750000000 0.750000000 0.000000000 F F F 0.749989986 0.750000000 0.225119993 T T T 0.500079989 0.501429975 0.451510012 T T T 0.292820007 0.502219975 0.546630025 T T T 0.601890028 0.680920005 0.546850026 T T T 0.602

10、090001 0.323870003 0.547209978 T T T 0.499240011 0.502129972 0.523060024 T T T3.4 POTCAR從贗勢(shì)庫(kù)中找到所需元素的贗勢(shì)文件，命名規(guī)則為：POTCAR-C(元素)。把這幾個(gè)文件放到一個(gè)文件夾下，按照前面POSCAR中的元素順序合并在一起。命令為：cat POTCAR-Co POTCAR-H POTCAR-C POTCAR第四章 實(shí)例 CO+HCHO Cu(100)4.1 模型的構(gòu)建過程：首先通過MS構(gòu)建好所需模型，導(dǎo)出為*.cif格式；導(dǎo)入到Vesta程序中，輸出為*.vasp。根據(jù)前面所講的POSCAR格式修

11、改，得到所需文件。圖解：1. 創(chuàng)建MS文件：2. 導(dǎo)入Cu晶胞3. 導(dǎo)出為Cif格式打開File-export，保存類型為*.cif，保存在指定位置。4. 通過Vesta導(dǎo)出為*.vasp直接把Cu.cif拖到vesta程序中，打開File-Export Data.，保存類型為*.vasp，保存在指定位置。5. 用寫字板打開Cu.vasp根據(jù)所需要求修改Cu.vasp，這里不需要修改。在吸附表面時(shí)則需要固定，見3.3。CIF file1.0 3.6147000790 0.0000000000 0.0000000000 0.0000000000 3.6147000790 0.0000000000

12、 0.0000000000 0.0000000000 3.6147000790 Cu 4Direct 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 0.500000000 0.500000000 0.500000000 0.0000000004.2 VASP計(jì)算4.2.1 參數(shù)測(cè)試（VASP）參數(shù)設(shè)置 這里給出了贗勢(shì)、ENCUF、K點(diǎn)、SIMGA一共四個(gè)參數(shù)。是都要驗(yàn)證嗎？還是只要驗(yàn)證其中一些？一、檢驗(yàn)贗勢(shì)的好壞：贗勢(shì)的好壞這里是特意舉例銅原子的吧？

13、還是算銅的晶胞時(shí)只用算一下一個(gè)銅原子的就行?（一）方法：對(duì)單個(gè)原子進(jìn)行計(jì)算；（二）要求：1、對(duì)稱性和自旋極化均采用默認(rèn)值；2、ENCUT要足夠大；3、原胞的大小要足夠大，一般設(shè)置為15 足矣，對(duì)某些元素還可以取得更小一些。（三）以計(jì)算單個(gè)Cu原子為例：1、INCAR文件：SYSTEM = Cu atomENCUT = 450.00 eVNELMDL = 5 ISMEAR = 0SIGMA = 0.12、POSCAR文件：atom10.001.00 0.00 0.000.00 1.00 0.000.00 0.00 1.00Cu1Direct0.5 0.5 0.53、KPOINTS文件：Autom

14、atic0Gamma1 1 10 0 04、POTCAR文件：（略）（四）計(jì)算任務(wù)執(zhí)行方法：輸入：mpirun -np 4 vasp log &（五）贗勢(shì)好的判斷標(biāo)準(zhǔn)：計(jì)算得到的OUTCAR文件中的“energy without entropy”能量值在-0.001-0.01 eV之間。命令：grep energy without entropy OUTCAR | tail -1計(jì)算結(jié)果為：二、篩選合適的ENCUT大?。海ㄒ唬┹斎胛募?、用腳本程序optencut.sh代替INCAR文件：rm WAVECARfor i in 300 350 400 450 500docat INCAR lo

15、g &E=$(grep TOTEN OUTCAR | tail -1 | awk printf %12.6f n, $5)echo $i $E commentdone注：每個(gè)任務(wù)2核，5個(gè)截?cái)嗄?，共?0核。2、POSCAR文件：Cu cell1.03.6147000790 0.0000000000 0.00000000000.0000000000 3.6147000790 0.00000000000.0000000000 0.0000000000 3.6147000790 Cu 4Direct0.000000000 0.000000000 0.0000000000.000000000 0.5

16、00000000 0.5000000000.500000000 0.000000000 0.5000000000.500000000 0.500000000 0.0000000003、KPOINTS文件：A0M8 8 80.0 0.0 0.04、POTCAR文件：（略）（二）計(jì)算任務(wù)執(zhí)行方法：輸入：dos2unix optencut.shbash optencut.sh（三）判別標(biāo)準(zhǔn)：計(jì)算完成后得到comment文件，它列出了在每個(gè)ENCUT時(shí)計(jì)算得到的相應(yīng)的總能，只要總能變化在0.001 eV左右就足夠了。三、選擇合適的k點(diǎn)數(shù)目：（一）輸入文件：1、INCAR文件：SYSTEM = CuEN

17、CUT = 450.00 eVISTART = 0; ICHARG = 2ISMEAR = -5PREC = Accurate2、POSCAR文件：Cu1.0 3.6147000790 0.0000000000 0.0000000000 0.0000000000 3.6147000790 0.0000000000 0.0000000000 0.0000000000 3.6147000790 Cu 4Direct 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000

18、000 0.5000000000.500000000 0.500000000 0.0000000003、用腳本程序optkpoints.sh代替KPOINTS文件：rm WAVECARfor i in 6 7 8 9 10docat KPOINTS log &E=$(grep TOTEN OUTCAR | tail -1| awk printf %12.6f n, $5)KP=$(grep irreducible OUTCAR | tail -1| awk printf %5i n, $2)echo $i $KP $E commentdone4、POTCAR文件：（略）（二）計(jì)算任務(wù)執(zhí)行方法：

19、輸入：dos2unix optkpoints.shbash optkpoints.sh（三）判別標(biāo)準(zhǔn)：計(jì)算完成后得到comment文件，它列出了在k點(diǎn)數(shù)目與總能的對(duì)應(yīng)值，只要總能變化在0.001 eV左右就非常足夠了。四、優(yōu)化選擇合適的SIGMA值（展寬值）：（一）為什么要優(yōu)化SIGMA值？若展寬太小，則計(jì)算難以收斂；若展寬太大，則會(huì)產(chǎn)生多余的熵(entropy)，因此必須選擇合適的值。(Too large smearing-parameters might result in a wrong total energy, small smearing parameters require a

20、large k-point mesh.)（二）ISMEAR和SIGMA：1、ISMEAR和SIGMA這兩個(gè)關(guān)鍵詞要聯(lián)合起來(lái)使用，前者用來(lái)指定smearing的方法，后者用來(lái)指定smearing的展寬值。2、ISMEAR和SIGMA的默認(rèn)值分別為1和0.2。3、ISMEAR可能的取值為-5，-4，-3，-2，-1，0，N (N表示正整數(shù))：ISMEAR-5，表示采用Blochl修正的四面體方法；ISMEAR-4，表示采用四面體方法，但是沒有Blochl修正；ISMEAR-1，表示采用Fermi-Dirac smearing方法；ISMEAR0，表示采用Gaussian smearing方法；IS

21、MEARN，表示采用Methfessel-Paxton smearing方法，其中N是表示此方法中的階數(shù)，一般情況下N取1或2, 但是In most cases and leads to very similar results。4、值一般在0.10.3 eV范圍內(nèi)。5、ISMEAR取值的一些經(jīng)驗(yàn)：（1）一般說來(lái)，無(wú)論是對(duì)何種體系，進(jìn)行何種性質(zhì)的計(jì)算，采用ISMEAR0并選擇一個(gè)合適的SIGMA值，都能得到合理的結(jié)果。（2）在進(jìn)行靜態(tài)計(jì)算（能量單點(diǎn)計(jì)算, no relaxation in metals）或態(tài)密度計(jì)算且k點(diǎn)數(shù)目大于4時(shí)，取ISMEAR-5。（3）當(dāng)原胞較大而k點(diǎn)數(shù)目較?。ㄐ∮?個(gè)

22、）時(shí)，取ISMEAR0，并選擇一個(gè)合適的SIGMA值。(If the cell is too large (or if you use only a single or two k-points) use ISMEAR=0 in combination with a small SIGMA=0.05)（4）對(duì)半導(dǎo)體或絕緣體，不論是靜態(tài)還是結(jié)構(gòu)優(yōu)化計(jì)算，都取ISMEAR-5。(Mind: Avoid to use ISMEAR0 for semiconductors and insulators, since it might cause problems. For insulators use

23、 ISMEAR=0 or ISMEAR=-5.)（5）對(duì)金屬體系(for relaxations in metals)，取ISMEAR1或2，并選擇一個(gè)合適的SIGMA值。（三）當(dāng)采用ISMEAR0或N時(shí)，如何優(yōu)化選擇合適的SIGMA值？1、用腳本程序optsigma.sh代替INCAR文件：rm WAVECARfor i in 0.10 0.12 0.14 0.16 0.18 0.20 0.22 0.24 0.26 0.28 0.30docat INCAR commentdone2、POSCAR文件：Cu1.0 3.6147000790 0.0000000000 0.0000000000 0

24、.0000000000 3.6147000790 0.0000000000 0.0000000000 0.0000000000 3.6147000790 Cu 4Direct 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 0.5000000000.500000000 0.500000000 0.0000000003、KPOINTS文件：A0M9 9 90.0 0.0 0.04、POTCAR文件：（略）（四）計(jì)算任務(wù)執(zhí)行方法：輸入：dos2unix o

25、ptsigma.shbash optsigma.sh（五）判斷標(biāo)準(zhǔn)：熵(entropy)越小越好，選擇entropy T*S EENTRO值中最小的那個(gè)所對(duì)應(yīng)的SIGMA。( SIGMA should be as large as possible keeping the difference between the free energy and the total energy (i.e. the term entropy T*S) in the OUTCAR file negligible (1 meV/atom).)（五）注意：1、當(dāng)k點(diǎn)的數(shù)目發(fā)生變化后，要重新優(yōu)化選擇SIGMA值。4

26、.2.2 晶胞優(yōu)化(Cu)INCARSYSTEM = nameENCUT = 400PREC = MediumEDIFF = 5E-6EDIFFG = -0.01GGA = 91ISYM = 1LREAL = .FALSE.ISTART = 0ICHARG = 2INIWAV = 1ISMEAR = 2SIGMA = 0.1IBRION = 2ISIF = 3NSW = 200POTIM = 0.5NELMIN = 4NELM = 200NELMDL = -5 ALGO = FLWAVE = .FALSE.LCHARG = .FALSE. POSCARCu1.0 3.6147000790 0.

27、0000000000 0.0000000000 0.0000000000 3.6147000790 0.0000000000 0.0000000000 0.0000000000 3.6147000790 Cu 4Direct 0.000000000 0.000000000 0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.000000000 0.5000000000.500000000 0.500000000 0.000000000KPOINTS Cu cell0M8 8 80 0 0POTCAR （略）命令：mpiru

28、n np 8 vasp log &計(jì)算結(jié)果：查看CONTCAR，獲取晶胞參數(shù)a=b=c=3.629 誤差=0.4%注：優(yōu)化后的結(jié)構(gòu)為CONTCAR，導(dǎo)出保存為*.vasp，通過Vesta打開輸出為.cif格式的文件，可用MS打開。4.2.3 Cu(100)表面的能量從MS構(gòu)建模型，直到獲得POSCAR。INCARSYSTEM = Cu100ENCUT = 400PREC = Medium EDIFF = 5E-6EDIFFG = -0.01GGA = 91LREAL = .FALSE.ISTART = 0ICHARG = 2 ISMEAR = 2SIGMA = 0.1IBRION = 2ISI

29、F = 2NSW = 200 POTIM = 0.5NELMIN = 4NELM = 200 LWAVE = .FALSE.LCHARG = .FALSE. POSCARCIF file1.0 5.1119999886 0.0000000000 0.0000000000 0.0000000000 5.1119999886 0.0000000000 0.0000000000 0.0000000000 15.4221000671 Cu 16SDirect 0.000000000 0.000000000 0.117190003 T T T 0.000000000 0.000000000 0.3515

30、79994 T T T 0.250000000 0.250000000 0.000000000 F F F 0.250000000 0.250000000 0.234390005 T T T 0.500000000 0.000000000 0.117190003 T T T 0.500000000 0.000000000 0.351579994 T T T 0.750000000 0.250000000 0.000000000 F F F 0.750000000 0.250000000 0.234390005 T T T 0.000000000 0.500000000 0.117190003

31、T T T 0.000000000 0.500000000 0.351579994 T T T 0.250000000 0.750000000 0.000000000 F F F 0.250000000 0.750000000 0.234390005 T T T 0.500000000 0.500000000 0.117190003 T T T 0.500000000 0.500000000 0.351579994 T T T 0.750000000 0.750000000 0.000000000 F F F 0.750000000 0.750000000 0.234390005 T T TK

32、POINTS (略) 5x5x2POTCAR (略)命令：mpirun np 8 vasp log &grep energy without entropy OUTCAR | tail -1計(jì)算結(jié)果：ECu100= -54.891221 eV4.2.4 吸附分子CO、H、CHO的結(jié)構(gòu)優(yōu)化CO的結(jié)構(gòu)優(yōu)化：INACARSYSTEM = nameENCUT = 400PREC = MediumEDIFF = 5E-6EDIFFG = -0.01GGA = 91ISYM = 0 LREAL = .FALSE. ISTART = 0 ICHARG = 2 ISMEAR = 0 SIGMA = 0.1IB

33、RION = 2 ISIF = 2 NSW = 200 POTIM = 0.05 NELMIN = 4 NELM = 200 LWAVE = .FALSE. LCHARG = .FALSE.KPOINTSCO1 R0 0 0 1POSCARCIF file1.0 10.0000000000 0.0000000000 0.0000000000 0.0000000000 10.0000000000 0.0000000000 0.0000000000 0.0000000000 10.0000000000 C O 1 1Direct 0.514789999 0.557799995 0.46781000

34、5 0.514889956 0.407389998 0.481169999POTCAR （略）命令：mpirun np 8 vasp log &grep energy without entropy OUTCAR | tail -1計(jì)算結(jié)果：C-O鍵長(zhǎng)：1.142 ECO= -14.828858 eVCHO的優(yōu)化：POSCARCHO1.0 10.0 0.0 0.0 0.0 10.0 0.0 0.0 0.0 10.0 C O H 1 1 1Direct 0.442709982 0.448029995 0.528599977 0.418269992 0.597039998 0.528429985

35、0.549360037 0.407759994 0.528409958其他同上，POTCAR 順序C-O-H。命令：mpirun np 8 vasp log &grep energy without entropy OUTCAR | tail -1計(jì)算結(jié)果： ECHO= -16.718H的能量：POSCARCIF file1.0 10.0000000000 0.0000000000 0.0000000000 0.0000000000 10.0000000000 0.0000000000 0.0000000000 0.0000000000 10.0000000000 H 1Direct 0.47

36、6540029 0.527869999 0.510450006命令：mpirun np 8 vasp log &grep TOTEN OUTCAR | tail -1 注：?jiǎn)卧幽芰?。?jì)算結(jié)果：EH= -0.056 eV4.2.5 CO吸附于Cu100表面H位INCARSYSTEM = nameENCUT = 400PREC = MediumEDIFF = 5E-6EDIFFG = -0.01GGA = 91ISYM = 0LREAL = .FALSE. ISTART = 0ICHARG = 2ISMEAR = 2SIGMA = 0.1IBRION = 2ISIF = 2NSW = 200PO

37、TIM = 0.5NELMIN = 4NELM = 200LWAVE = .FALSE.LCHARG = .FALSE.KPOINTS 5 5 2POSCARCO-H-Cu1001.0 5.1119999886 0.0000000000 0.0000000000 0.0000000000 5.1119999886 0.0000000000 0.0000000000 0.0000000000 15.4221000671 Cu C O 16 1 1SDirect 0.000000000 0.000000000 0.117190003 T T T 0.000000000 0.000000000 0.

38、351579994 T T T 0.250000000 0.250000000 0.000000000 F F F 0.250000000 0.250000000 0.234390005 T T T 0.500000000 0.000000000 0.117190003 T T T 0.500000000 0.000000000 0.351579994 T T T 0.750000000 0.250000000 0.000000000 F F F 0.750000000 0.250000000 0.234390005 T T T 0.000000000 0.500000000 0.117190

39、003 T T T 0.000000000 0.500000000 0.351579994 T T T 0.250000000 0.750000000 0.000000000 F F F 0.250000000 0.750000000 0.234390005 T T T 0.500000000 0.500000000 0.117190003 T T T 0.500000000 0.500000000 0.351579994 T T T 0.750000000 0.750000000 0.000000000 F F F 0.750000000 0.750000000 0.234390005 T

40、T T 0.249650002 0.755390048 0.439150006 T T T 0.249449998 0.758909941 0.513199985 T T TPOTCAR按照Cu-C-O的順序合并。命令：mpirun np 8 vasp log &grep energy without entropy OUTCAR | tail -1計(jì)算結(jié)果：E總= -70.528 eV Eads= 0.808 eV4.2.6 H吸附于Cu100表面H位INCAR (同4.2.5)KPOINTS (5 5 2)POSCARH-H-Cu1001.0 5.1119999886 0.00000000

41、00 0.0000000000 0.0000000000 5.1119999886 0.0000000000 0.0000000000 0.0000000000 15.4221000671 Cu H 16 1SDirect 0.000000000 0.000000000 0.117190003 T T T 0.000000000 0.000000000 0.351579994 T T T 0.250000000 0.250000000 0.000000000 F F F 0.250000000 0.250000000 0.234390005 T T T 0.500000000 0.000000

42、000 0.117190003 T T T 0.500000000 0.000000000 0.351579994 T T T 0.750000000 0.250000000 0.000000000 F F F 0.750000000 0.250000000 0.234390005 T T T 0.000000000 0.500000000 0.117190003 T T T 0.000000000 0.500000000 0.351579994 T T T 0.250000000 0.750000000 0.000000000 F F F 0.250000000 0.750000000 0.

43、234390005 T T T 0.500000000 0.500000000 0.117190003 T T T 0.500000000 0.500000000 0.351579994 T T T 0.750000000 0.750000000 0.000000000 F F F 0.750000000 0.750000000 0.234390005 T T T 0.747020006 0.750229955 0.370979995 T T TPOTCAR按照Cu-H的順序合并。命令：mpirun np 8 vasp log &grep energy without entropy OUTCAR | tail -1計(jì)算結(jié)果：E總= -58.425 eV Eads= 3.48