| 查看: 1929 | 回复: 0 | ||
gonglijing金虫 (初入文坛)
|
[求助]
gaussian算频率l1002.exe出错!
|
|
结构是先优化好的,再算频率出错,请帮忙看看问题在哪？又该如何解决呢？ 我用的是linux系统，输入文件如下 %chk=freq.chk %nprocshared=8 %mem=150MW #p freq hf/3-21g geom=allcheck guess=read test 输出文件后面的部分如下 807 vectors produced by pass 5 Test12= 6.12D-13 1.00D-09 XBig12= 2.93D-11 3.28D-07. 700 vectors produced by pass 6 Test12= 6.12D-13 1.00D-09 XBig12= 1.61D-13 2.79D-08. 12 vectors produced by pass 7 Test12= 6.12D-13 1.00D-09 XBig12= 8.87D-16 1.58D-09. Applied DIIS recursively to reduced A of dimension 5556. DIIS for IP= 0 IOff= 0 NDo= 50 converged in 26 iterations. DIIS for IP= 4 IOff= 300 NDo= 50 converged in 26 iterations. DIIS for IP= 7 IOff= 100 NDo= 50 converged in 26 iterations. DIIS for IP= 3 IOff= 150 NDo= 50 converged in 26 iterations. DIIS for IP= 1 IOff= 200 NDo= 50 converged in 26 iterations. DIIS for IP= 5 IOff= 250 NDo= 50 converged in 26 iterations. DIIS for IP= 2 IOff= 50 NDo= 50 converged in 25 iterations. DIIS for IP= 6 IOff= 350 NDo= 50 converged in 26 iterations. DIIS for IP= 7 IOff= 500 NDo= 50 converged in 25 iterations. DIIS for IP= 6 IOff= 750 NDo= 50 converged in 25 iterations. DIIS for IP= 0 IOff= 400 NDo= 50 converged in 26 iterations. DIIS for IP= 4 IOff= 450 NDo= 50 converged in 26 iterations. DIIS for IP= 1 IOff= 600 NDo= 50 converged in 26 iterations. DIIS for IP= 5 IOff= 650 NDo= 50 converged in 26 iterations. DIIS for IP= 3 IOff= 550 NDo= 50 converged in 26 iterations. DIIS for IP= 2 IOff= 700 NDo= 50 converged in 26 iterations. DIIS for IP= 7 IOff= 800 NDo= 13 converged in 25 iterations. FullF1: Do perturbations 1 to 3. NIJ > Max2 in MMCore. Error termination via Lnk1e in /usr/local/g09//g09/l1002.exe at Fri Nov 2 18:02:19 2012. Job cpu time: 14 days 2 hours 20 minutes 27.4 seconds. File lengths (MBytes): RWF= 100214 Int= 0 D2E= 0 Chk= 206 Scr= 1 |
回复此楼» 猜你喜欢
分子动力学 Plumed教程求助
已经有0人回复
-
International Journal of Nanoscience属于中科院4区吗？
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有282人回复
-
研究生学术新锐奖｜宁波微纳材料研讨会参会通知
已经有2人回复
-
申请2027年材料/化学类博士
已经有6人回复
-
澳大利亚南昆士兰大学量子点课题组招收博士生
已经有0人回复
-
求相关合成条件
已经有12人回复
-
2027春季申博自荐
已经有6人回复
-
香港中文大学（深圳）2026年招聘公告
已经有0人回复
-
青基的材料青椒们，可以把硕士联培生送我这里，要研二男生
已经有60人回复
