| 查看: 1684 | 回复: 3 | ||
zhaorongfa木虫 (小有名气)
|
[求助]
vasp4.6总是报错 ------------ Iteration 1( 50) --
|
|
我提交完作业后，OUTCAR 里面最后总是报如下信息： ----------------------------------------- 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 不知识什么原因。请大侠们指点。 我的INCAR内容： 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内容： mesh auto 0 G 1 1 1 0 0 0 POSCAR内容： 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内容： 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 |
回复此楼» 猜你喜欢
求助:我三月中下旬出站，青基依托单位怎么办？
已经有10人回复
-
26申博（荧光探针方向，有机合成）
已经有4人回复
-
要不要辞职读博？
已经有3人回复
-
论文终于录用啦！满足毕业条件了
已经有26人回复
-
2026年机械制造与材料应用国际会议 （ICMMMA 2026）
已经有4人回复
-
磺酰氟产物，毕不了业了！
已经有6人回复
-
Cas 72-43-5需要30g，定制合成，能接单的留言
已经有8人回复
-
北京211副教授，35岁，想重新出发，去国外做博后，怎么样？
已经有8人回复
-
自荐读博
已经有3人回复
-
不自信的我
已经有5人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- fluent非稳态计算每步都必须收敛吗？偶尔的一步不收敛对最终的计算结果影响大吗？
已经有8人回复
- PCG求解器迭代不收敛
已经有4人回复
- 不进行optimize就直接报错收敛失败，求解决
已经有20人回复
- gaussian L508错误
已经有4人回复
- Wolfram Mathematica 9.0.1 中文版（WIN）（AGAiN）【原创+转载】
已经有128人回复
- 在用Vasp计算时，遇到的问题
已经有8人回复
- [求助成功]VASP 计算 graphene 的错误
已经有15人回复
- 单机多核一个cpu的串行并行求助
已经有26人回复
- 高斯计算分子光谱时出错
已经有21人回复
- 从outcar中提取原子坐标的脚本
已经有14人回复
- rsh无密码节点间互访
已经有19人回复
- 非稳态计算时time step和max iteration number的影响
已经有10人回复
- 求助如何固定原子坐标进行优化，快搞疯了
已经有16人回复
- td做激发态优化出错
已经有19人回复
- ONIOM的Error imposing constraints错误
已经有6人回复
- 同个任务同样的节点数VASP4.6能算，而VASP5.2不能
已经有9人回复
- 【求助】VASP计算的KPOINTS 设置，求助
已经有10人回复
- 【求助】请教vasp频率计算中的NSW
已经有7人回复
- 【求助】100金币求助1个6个原子的ccsd（t）单点能计算
已经有16人回复
- 【求助】castep做几何优化时其参数如何设置？
已经有19人回复
- 【求助】kmeans函数错误：Empty cluster created at iteration 1
已经有7人回复
- C数值算法程序大全
已经有7人回复
zhaorongfa
木虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 2524
- 散金: 20
- 红花: 1
- 帖子: 82
- 在线: 52.6小时
- 虫号: 1702460
- 注册: 2012-03-19
- 性别: GG
- 专业: 金属有机化学
|
有没有哪位高手帮忙看一下啊，我的作业怎么没完没了的重复步骤啊？谢谢！ ----------------------------------------- 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楼2013-12-25 15:24:09
3楼2019-07-27 21:09:25
4楼2019-07-29 21:04:51