 |
 |
 |
 |
 |
 |
||
 |
 |
 |
 |
 |
| 4 | 1/1 | 返回列表 |
| 查看: 1737 | 回復: 3 | ||
zhaorongfa木蟲 (小有名氣)
|
[求助]
vasp4.6總是報錯 ------------ Iteration 1( 50) --
|
|
我提交完作業(yè)后，OUTCAR 里面最后總是報如下信息： ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: VPU time 2.17: CPU time 2.50 SETDIJ: VPU time 0.13: CPU time 0.13 ---------- ----------------------------------------- Iteration 1( 49) --------------------------------------- POTLOK: VPU time 2.16: CPU time 2.67 SETDIJ: VPU time 0.13: CPU time 0.13 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- POTLOK: VPU time 2.23: CPU time 2.75 SETDIJ: VPU time 0.13: CPU time 0.13 不知識什么原因。請大俠們指點。 我的INCAR內(nèi)容： general: System =TiO2 ISTART=0 ISPIN=1 ENCUT = 400 eV PREC=high ISIF=2 #ISIF=3 #cell IBRION=1 NFREE=10 POTIM=0.05 IALGO = 48 #ALGO=Fast EDIFF=0.1E-04 EDIFFG=-0.01 ISMEAR = 1; SIGMA = 0.05 #-5 for accurate total energy NSW = 300 NPAR=2 LREAL=Auto AMIX = 0.4 BMIX = 0.2 #AMIX_MAG = 0.8 #BMIX_MAG = 0.0001 LMAXMIX=4 #LAECHG=.TRUE. NELM=60 NELMDL =-5 NSIM=4 LWAVE =.FALSE. LCHARG=.FALSE. VOSKOWN =0 # 0 for PBE 1 for PW91 #LCHARG = .FALSE. ISYM = 2 LDAU=.TRUE. LDAUTYPE=2 LDAUL= -1 2 LDAUU= 0 4.2 LDAUJ= 0 0.4 KPOINTS內(nèi)容： mesh auto 0 G 1 1 1 0 0 0 POSCAR內(nèi)容： O Ti 1.00000000000000 10.885800000000001 -0.000000000000000 0.000000000000000 -2.619591985440357 7.083109615826699 0.000000000000000 0.000000000000000 0.000000000000000 25.844780000000000 32 16 Selective dynamics Direct 0.0427710000000000 0.0213850000000001 0.0000000000000000 F F F 0.5427710000000001 0.0213850000000000 0.0000000000000000 F F F 0.0427710000000000 0.5213850000000000 0.0000000000000000 F F F 0.5427710000000001 0.5213850000000000 0.0000000000000000 F F F 0.3269660000000001 0.1634830000000001 0.0339360000000000 F F F 0.8269660000000001 0.1634830000000001 0.0339360000000000 F F F 0.3269660000000001 0.6634830000000000 0.0339360000000000 F F F 0.8269660000000001 0.6634830000000000 0.0339360000000000 F F F 0.1801170000000000 0.3400590000000001 0.0582650000000000 T T T 0.6801170000000001 0.3400590000000000 0.0582650000000000 T T T 0.1801170000000000 0.8400590000000006 0.0582650000000000 T T T 0.6801170000000000 0.8400590000000006 0.0582650000000000 T T T 0.4541580000000000 0.4770790000000000 0.0930040000000000 T T T 0.9541580000000002 0.4770790000000002 0.0930040000000000 T T T 0.4541580000000000 0.9770789999999999 0.0930040000000000 T T T 0.9541580000000004 0.9770790000000004 0.0930040000000000 T T T 0.1699280000000002 0.0849640000000002 0.1419120000000000 T T T 0.6699280000000003 0.0849640000000001 0.1419120000000000 T T T 0.1699280000000000 0.5849640000000000 0.1419120000000000 T T T 0.6699280000000002 0.5849640000000000 0.1419120000000000 T T T 0.4454560000000000 0.2227280000000001 0.1741960000000000 T T T 0.9454560000000000 0.2227280000000002 0.1741960000000000 T T T 0.4454560000000001 0.7227280000000005 0.1741960000000000 T T T 0.9454560000000000 0.7227280000000004 0.1741960000000000 T T T 0.3131920000000000 0.4065960000000000 0.2146500000000000 T T T 0.8131920000000000 0.4065960000000002 0.2146500000000000 T T T 0.3131920000000000 0.9065959999999999 0.2146500000000000 T T T 0.8131920000000000 0.9065960000000002 0.2146500000000000 T T T 0.0968840000000001 0.0484420000000001 0.2358600000000000 T T T 0.5968840000000001 0.0484420000000001 0.2358600000000000 T T T 0.0968839999999999 0.5484420000000001 0.2358600000000000 T T T 0.5968840000000000 0.5484420000000000 0.2358600000000000 T T T 0.3632210000000000 0.4316100000000002 0.0282350000000000 F F F 0.8632210000000002 0.4316100000000001 0.0282350000000000 F F F 0.3632210000000000 0.9316100000000004 0.0282350000000000 F F F 0.8632210000000000 0.9316100000000003 0.0282350000000000 F F F 0.1328230000000000 0.0664110000000000 0.0622510000000000 T T T 0.6328230000000001 0.0664110000000000 0.0622510000000000 T T T 0.1328230000000000 0.5664110000000000 0.0622510000000000 T T T 0.6328230000000001 0.5664110000000000 0.0622510000000000 T T T 0.4927520000000001 0.4963760000000004 0.1751870000000001 T T T 0.9927520000000003 0.4963760000000003 0.1751870000000001 T T T 0.4927520000000000 0.9963759999999999 0.1751870000000001 T T T 0.9927520000000003 0.9963760000000006 0.1751870000000001 T T T 0.2623630000000000 0.1311810000000000 0.2047270000000001 T T T 0.7623630000000000 0.1311810000000000 0.2047270000000001 T T T 0.2623630000000000 0.6311810000000004 0.2047270000000001 T T T 0.7623629999999999 0.6311810000000003 0.2047270000000001 T T T POTCAR內(nèi)容： PAW_PBE O 08Apr2002 6.00000000000000000 parameters from PSCTR are: VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV, 31.7789 Ry TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no RPACOR = .000 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = .820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = .000 RMAX = 2.264 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids QCUT = -5.520; QGAM = 11.041 optimization parameters Description l E TYP RCUT TYP RCUT 0 .000 23 1.200 0 -.700 23 1.200 1 .000 23 1.520 1 .600 23 1.520 2 .000 7 1.500 Error from kinetic energy argument (eV) NDATA = 100 STEP = 20.000 1.050 163. 160. 159. 156. 154. 151. 148. 146. 142. 139. 137. 134. 130. 126. 123. 119. 115. 111. 108. 102. 98.8 95.2 90.0 86.6 83.2 78.3 73.5 70.4 65.9 61.6 57.4 53.4 49.6 46.0 42.6 39.3 35.3 32.4 28.9 26.4 23.4 20.6 18.1 15.8 13.7 11.9 10.3 8.47 7.22 5.87 4.73 3.95 3.13 2.45 1.80 1.37 1.03 .721 .493 .329 .215 .138 .882E-01 .534E-01 .367E-01 .267E-01 .223E-01 .205E-01 .193E-01 .181E-01 .162E-01 .138E-01 .112E-01 .878E-02 .646E-02 .490E-02 .370E-02 .300E-02 .259E-02 .238E-02 .219E-02 .196E-02 .167E-02 .132E-02 .100E-02 .764E-03 .617E-03 .544E-03 .522E-03 .507E-03 .467E-03 .403E-03 .312E-03 .236E-03 .181E-03 .157E-03 .152E-03 .150E-03 .139E-03 .118E-03 END of PSCTR-controll parameters local part 122.832189257630020 .23155445E+02 .23152693E+02 .23149261E+02 .23143544E+02 .23135541E+02 .23125253E+02 .23112681E+02 .23097823E+02 .23080677E+02 .23061237E+02 .23039495E+02 .23015440E+02 .22989059E+02 .22960335E+02 .22929249E+02 .22895777E+02 .22859896E+02 .22821578E+02 .22780793E+02 .22737509E+02 .22 .11925331E+02 .11659614E+02 .11394816E+02 .11131245E+02 .10869211E+02 .10609017E+02 .10350966E+02 .10095354E+02 .98424727E+01 .95926072E+01 .93460340E+01 .91030212E+01 .88638270E+01 .86286987E+01 .83978722E+01 .810566627048E+00 .876118177360E+00 .942254506087E+00 .100904919877E+01 .107660146000E+01 .114503609147E+01 .121450413553E+01 .128518487689E+01 .135728966785E+01 End of Dataset |
回復此樓» 猜你喜歡
271材料工程求調(diào)劑
已經(jīng)有5人回復
-
281求調(diào)劑（0805）
已經(jīng)有16人回復
-
304求調(diào)劑
已經(jīng)有6人回復
-
材料工程專碩調(diào)劑
已經(jīng)有6人回復
-
一志愿天大材料與化工（085600）總分338
已經(jīng)有4人回復
-
085700資源與環(huán)境308求調(diào)劑
已經(jīng)有3人回復
-
求材料調(diào)劑
已經(jīng)有8人回復
-
294求調(diào)劑材料與化工專碩
已經(jīng)有5人回復
-
一志愿華中科技大學，080502，354分求調(diào)劑
已經(jīng)有4人回復
-
一志愿吉林大學材料學碩321求調(diào)劑
已經(jīng)有6人回復
» 本主題相關(guān)價值貼推薦，對您同樣有幫助:
- fluent非穩(wěn)態(tài)計算每步都必須收斂嗎？偶爾的一步不收斂對最終的計算結(jié)果影響大嗎？
已經(jīng)有8人回復
- PCG求解器迭代不收斂
已經(jīng)有4人回復
- 不進行optimize就直接報錯收斂失敗，求解決
已經(jīng)有20人回復
- gaussian L508錯誤
已經(jīng)有4人回復
- Wolfram Mathematica 9.0.1 中文版（WIN）（AGAiN）【原創(chuàng)+轉(zhuǎn)載】
已經(jīng)有128人回復
- 在用Vasp計算時，遇到的問題
已經(jīng)有8人回復
- [求助成功]VASP 計算 graphene 的錯誤
已經(jīng)有15人回復
- 單機多核一個cpu的串行并行求助
已經(jīng)有26人回復
- 高斯計算分子光譜時出錯
已經(jīng)有21人回復
- 從outcar中提取原子坐標的腳本
已經(jīng)有14人回復
- rsh無密碼節(jié)點間互訪
已經(jīng)有19人回復
- 非穩(wěn)態(tài)計算時time step和max iteration number的影響
已經(jīng)有10人回復
- 求助如何固定原子坐標進行優(yōu)化，快搞瘋了
已經(jīng)有16人回復
- td做激發(fā)態(tài)優(yōu)化出錯
已經(jīng)有19人回復
- ONIOM的Error imposing constraints錯誤
已經(jīng)有6人回復
- 同個任務同樣的節(jié)點數(shù)VASP4.6能算，而VASP5.2不能
已經(jīng)有9人回復
- 【求助】VASP計算的KPOINTS 設置，求助
已經(jīng)有10人回復
- 【求助】請教vasp頻率計算中的NSW
已經(jīng)有7人回復
- 【求助】100金幣求助1個6個原子的ccsd（t）單點能計算
已經(jīng)有16人回復
- 【求助】castep做幾何優(yōu)化時其參數(shù)如何設置？
已經(jīng)有19人回復
- 【求助】kmeans函數(shù)錯誤：Empty cluster created at iteration 1
已經(jīng)有7人回復
- C數(shù)值算法程序大全
已經(jīng)有7人回復
zhaorongfa
木蟲 (小有名氣)
- 應助: 1 (幼兒園)
- 金幣: 2524
- 散金: 20
- 紅花: 1
- 帖子: 82
- 在線: 52.6小時
- 蟲號: 1702460
- 注冊: 2012-03-19
- 性別: GG
- 專業(yè): 金屬有機化學
|
有沒有哪位高手幫忙看一下啊，我的作業(yè)怎么沒完沒了的重復步驟��？謝謝！ ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: VPU time 2.30: CPU time 2.65 SETDIJ: VPU time 0.13: CPU time 0.13 ---------- ----------------------------------------- Iteration 1( 35) --------------------------------------- POTLOK: VPU time 2.17: CPU time 2.71 SETDIJ: VPU time 0.13: CPU time 0.13 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- |
2樓2013-12-25 15:24:09
3樓2019-07-27 21:09:25
4樓2019-07-29 21:04:51
相關(guān)版塊跳轉(zhuǎn)
我要訂閱樓主 zhaorongfa 的主題更新
| 4 | 1/1 | 返回列表 |
| 最具人氣熱帖推薦 [查看全部] | 作者 | 回/看 | 最后發(fā)表 | |
|---|---|---|---|---|
|
[考研] 281求調(diào)劑（0805） +6 | 煙汐憶海 2026-03-16 | 16/800 |
|
|---|---|---|---|---|
|
|
[考研] 294求調(diào)劑材料與化工專碩 +5 | 陌の森林 2026-03-18 | 5/250 |
|
|
[考研] 085410人工智能專碩317求調(diào)劑（0854都可以） +3 | xbxudjdn 2026-03-18 | 3/150 |
|
|
|
[考研] 311求調(diào)劑 +11 | 冬十三 2026-03-15 | 12/600 |
|
|
|
[考研] 0817 化學工程 299分求調(diào)劑 有科研經(jīng)歷 有二區(qū)文章 +7 | rare12345 2026-03-18 | 7/350 |
|
|
|
[考研] 收復試調(diào)劑生 +4 | 雨后秋荷 2026-03-18 | 4/200 |
|
|
|
[考研] 0703化學求調(diào)劑 總分331 +3 | ZY-05 2026-03-13 | 3/150 |
|
|
|
[考研] 307求調(diào)劑 +3 | 冷笙123 2026-03-17 | 3/150 |
|
|
|
[考研] 265求調(diào)劑 +3 | 梁梁校校 2026-03-17 | 3/150 |
|
|
|
[考研] 考研化學學碩調(diào)劑，一志愿985 +4 | 張vvvv 2026-03-15 | 6/300 |
|
|
|
[考研] 211本，11408一志愿中科院277分，曾在中科院自動化所實習 +6 | Losir 2026-03-12 | 7/350 |
|
|
|
[考研] 一志愿南京大學，080500材料科學與工程，調(diào)劑 +4 | Jy? 2026-03-16 | 4/200 |
|
|
|
[基金申請]
今年的國基金是打分制嗎？
 50+3
|
zhanghaozhu 2026-03-14 | 3/150 |
|
|
|
[考研] 求老師收留調(diào)劑 +4 | jiang姜66 2026-03-14 | 5/250 |
|
|
|
[考研] 22408總分284求調(diào)劑 +3 | InAspic 2026-03-13 | 3/150 |
|
|
|
[考研] 中科大材料專碩319求調(diào)劑 +3 | 孟鑫材料 2026-03-13 | 3/150 |
|
|
|
[考研] 308 085701 四六級已過求調(diào)劑 +7 | 溫喬喬喬喬 2026-03-12 | 14/700 |
|
|
|
[考研] 材料與化工求調(diào)劑一志愿 985 總分 295 +8 | dream…… 2026-03-12 | 8/400 |
|
|
|
[考研] 304求調(diào)劑 +7 | 7712b 2026-03-13 | 7/350 |
|
|
|
[考研] 材料301分求調(diào)劑 +5 | Liyouyumairs 2026-03-12 | 5/250 |
|